<?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="-2.52213858" y3="-3.09566702" z3="11.34755212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.75600066" y3="-2.09033345" z3="10.95961641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1794544" y3="-2.98658297" z3="12.39228135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46299867" y3="-3.67762913" z3="11.35806225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46912172" y3="-3.77940653" z3="10.47930292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27601391" y3="-4.80097852" z3="10.86148838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51054384" y3="-3.23343416" z3="10.53347326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8608135" y3="-3.87664997" z3="9.00607987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85434984" y3="-4.35870469" z3="8.91422277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11459517" y3="-4.48146625" z3="8.4654404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.85095038" y3="-2.1843867" z3="7.65243394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.16501364" y3="-0.38447053" z3="6.0343708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7810235" y3="-0.95774891" z3="6.03035048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.11719677" y3="0.67459399" z3="6.20012515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8258971" y3="-0.51071711" z3="4.65067061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15011523" y3="-0.07065238" z3="3.88956738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75196197" y3="0.10048046" z3="4.6331594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18037432" y3="-1.94680115" z3="4.26529691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8205481" y3="-2.36691375" z3="5.06089603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2602711" y3="-2.56262732" z3="4.26807507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89826883" y3="-2.09992516" z3="2.92099054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.83403107" y3="-1.50773533" z3="2.93984116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.20764939" y3="-3.15546352" z3="2.79815765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06832068" y3="-1.68672929" z3="1.70524681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.11452601" y3="-2.24519369" z3="1.67407657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.60716162" y3="-1.8845915" z3="0.76041081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.82013517" y3="-0.61151685" z3="1.72947747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.11922735" y3="-2.93240515" z3="7.54622595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.99741179" y3="-0.85892486" z3="7.18866898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01068412" y3="-0.44444848" z3="7.27075793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.9610917" y3="-2.61570039" z3="8.40244257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.60048238" y3="2.65987074" z3="10.20614494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.42357503" y3="3.39129961" z3="10.09706264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.75815285" y3="2.96299597" z3="9.56516026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.26208222" y3="2.68907567" z3="11.25982059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.04794117" y3="1.25155505" z3="9.81500482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.90412284" y3="0.94748205" z3="10.44866022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.41780567" y3="1.26069794" z3="8.7743117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.94920427" y3="0.19411876" z3="9.92290843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.38794067" y3="-0.81461743" z3="9.9050143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.43193894" y3="0.30382589" z3="10.90216288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.12567824" y3="0.27057434" z3="8.83758111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49187622" y3="1.34498288" z3="8.35412632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.83032471" y3="-0.59974385" z3="8.86565269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5221,-3.0957,11.3476;-2.756,-2.0903,10.9596;-2.1795,-2.9866,12.3923;-3.463,-3.6776,11.3581;-1.4691,-3.7794,10.4793;-1.276,-4.801,10.8615;-.5105,-3.2334,10.5335;-1.8608,-3.8766,9.0061;-2.8543,-4.3587,8.9142;-1.1146,-4.4815,8.4654;-.851,-2.1844,7.6524;-.165,-.3845,6.0344;.781,-.9577,6.0304;.1172,.6746,6.2001;-.8259,-.5107,4.6507;-.1501,-.0707,3.8896;-1.752,.1005,4.6332;-1.1804,-1.9468,4.2653;-1.8205,-2.3669,5.0609;-.2603,-2.5626,4.2681;-1.8983,-2.0999,2.921;-2.834,-1.5077,2.9398;-2.2076,-3.1555,2.7982;-1.0683,-1.6867,1.7052;-.1145,-2.2452,1.6741;-1.6072,-1.8846,.7604;-.8201,-.6115,1.7295;.1192,-2.9324,7.5462;-.9974,-.8589,7.1887;-2.0107,-.4444,7.2708;-1.9611,-2.6157,8.4024;-1.6005,2.6599,10.2061;-2.4236,3.3913,10.0971;-.7582,2.963,9.5652;-1.2621,2.6891,11.2598;-2.0479,1.2516,9.815;-2.9041,.9475,10.4487;-2.4178,1.2607,8.7743;-.9492,.1941,9.9229;-1.3879,-.8146,9.905;-.4319,.3038,10.9022;.1257,.2706,8.8376;.4919,1.345,8.3541;.8303,-.5997,8.8657;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604816253140</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">0.001252693700 0.000189657818 0.020265312195 0.008704710403</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006101473 -0.000011627 0.000031221 0.000105837 0.000111480 0.000242626 0.000374271 0.000743430 0.000970149 0.001130586 0.001527644 0.001743030 0.002489822 0.003111840 0.003340565 0.004161663 0.004558323 0.006019198 0.006675199 0.007326455 0.010177354 0.010758898 0.011318189 0.015000799 0.016744034 0.021346732 0.024780035 0.025986635 0.029272354 0.032126815 0.032440564 0.034133057 0.035343046 0.039512737 0.044777473 0.046281972 0.046474371 0.047263278 0.049060966 0.050797505 0.051949071 0.052606709 0.055128007 0.058175477 0.059188497 0.059874688 0.064860132 0.066684507 0.067425757 0.071625804 0.074487791 0.075483208 0.076772898 0.078937671 0.080142258 0.083886404 0.086609560 0.098657189 0.099765881 0.100495831 0.104758965 0.107364135 0.110211094 0.112492371 0.115647551 0.116132072 0.130372793 0.134749209 0.137919659 0.138746480 0.143482593 0.159439830 0.166350639 0.170332609 0.171755722 0.176884862 0.186595790 0.189697447 0.196709594 0.203375214 0.209665748 0.211508333 0.227192857 0.247008227 0.256593162 0.291984691 0.305967394 0.345330118 0.372910372 0.417059030 0.425223822 0.464934467 0.498671647 0.532334524 0.589207258 0.607441863 0.632831090 0.645455783 0.739724220 0.744219139 0.748868241 0.749993339 0.772716325 0.776864816 0.780610693 0.782488192 0.795920378 0.797885170 0.803820150 0.807971826 0.815341402 0.818583167 0.852581852 0.856757906 0.857205566 0.863088610 0.889610686 0.892844733 0.903447759 0.904697832 0.906727091 0.917864797 0.931366092 0.966371161 1.442645048 1.571850294</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="-2.52142149" y3="-3.09004958" z3="11.35949407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.7560612" y3="-2.08529267" z3="10.97053752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.17986098" y3="-2.97983445" z3="12.40452217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46175416" y3="-3.67286841" z3="11.36958853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46697314" y3="-3.77350688" z3="10.49275333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27163916" y3="-4.79366652" z3="10.87768983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50964531" y3="-3.22516643" z3="10.5457076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85813148" y3="-3.8758417" z3="9.01961829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84883711" y3="-4.36444754" z3="8.92928955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10813536" y3="-4.47771529" z3="8.48081765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.86010755" y3="-2.18722363" z3="7.65102191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.17813497" y3="-0.38833278" z3="6.02941447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.76951555" y3="-0.95896786" z3="6.0300229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10117123" y3="0.6713277" z3="6.1977338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82923672" y3="-0.51312935" z3="4.64060127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15018834" y3="-0.06813526" z3="3.88526935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75765149" y3="0.09435967" z3="4.61896844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1754992" y3="-1.94959849" z3="4.24928385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81359264" y3="-2.37589529" z3="5.04328286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25206394" y3="-2.56048752" z3="4.2502239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.89200207" y3="-2.10154028" z3="2.90410365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.83019129" y3="-1.5132074" z3="2.92442813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.1971192" y3="-3.1579463" z3="2.77789234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.06364626" y3="-1.68144855" z3="1.6895776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.10816762" y3="-2.23692194" z3="1.65597938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.60226451" y3="-1.87773114" z3="0.74425042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.81874955" y3="-0.60553407" z3="1.71737108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.11317704" y3="-2.93293579" z3="7.54708395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.01633935" y3="-0.86940751" z3="7.17610164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.02775355" y3="-0.45222626" z3="7.26439264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.96496806" y3="-2.61748011" z3="8.41280396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.59387189" y3="2.65943886" z3="10.21915865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.41450988" y3="3.39378028" z3="10.1121097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.74932162" y3="2.96486289" z3="9.58221734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.25827876" y3="2.6817027" z3="11.27391432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.04484876" y3="1.25489072" z3="9.81874462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.90468003" y3="0.95072539" z3="10.4472598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4100134" y3="1.2702814" z3="8.7764947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.95146389" y3="0.19202065" z3="9.92577316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.39418231" y3="-0.81468437" z3="9.89850382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.43778" y3="0.29236951" z3="10.90782747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.12852911" y3="0.27045317" z3="8.84759386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49502606" y3="1.34133054" z3="8.36133537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.82330549" y3="-0.60693278" z3="8.86161398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5214,-3.09,11.3595;-2.7561,-2.0853,10.9705;-2.1799,-2.9798,12.4045;-3.4618,-3.6729,11.3696;-1.467,-3.7735,10.4928;-1.2716,-4.7937,10.8777;-.5096,-3.2252,10.5457;-1.8581,-3.8758,9.0196;-2.8488,-4.3644,8.9293;-1.1081,-4.4777,8.4808;-.8601,-2.1872,7.651;-.1781,-.3883,6.0294;.7695,-.959,6.03;.1012,.6713,6.1977;-.8292,-.5131,4.6406;-.1502,-.0681,3.8853;-1.7577,.0944,4.619;-1.1755,-1.9496,4.2493;-1.8136,-2.3759,5.0433;-.2521,-2.5605,4.2502;-1.892,-2.1015,2.9041;-2.8302,-1.5132,2.9244;-2.1971,-3.1579,2.7779;-1.0636,-1.6814,1.6896;-.1082,-2.2369,1.656;-1.6023,-1.8777,.7443;-.8187,-.6055,1.7174;.1132,-2.9329,7.5471;-1.0163,-.8694,7.1761;-2.0278,-.4522,7.2644;-1.965,-2.6175,8.4128;-1.5939,2.6594,10.2192;-2.4145,3.3938,10.1121;-.7493,2.9649,9.5822;-1.2583,2.6817,11.2739;-2.0448,1.2549,9.8187;-2.9047,.9507,10.4473;-2.41,1.2703,8.7765;-.9515,.192,9.9258;-1.3942,-.8147,9.8985;-.4378,.2924,10.9078;.1285,.2705,8.8476;.495,1.3413,8.3613;.8233,-.6069,8.8616;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604805279317</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">0.000467308926 0.000071787157 0.019732302649 0.008706494261</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005741622 -0.000011273 0.000031068 0.000072958 0.000113518 0.000211109 0.000374217 0.000745053 0.000967486 0.001131126 0.001531709 0.001744170 0.002490012 0.003099803 0.003351096 0.004149902 0.004560081 0.006015899 0.006676852 0.007325130 0.010176644 0.010758874 0.011317244 0.015000279 0.016744339 0.021346541 0.024780700 0.025985773 0.029272627 0.032127031 0.032440472 0.034133204 0.035342122 0.039512745 0.044782906 0.046282014 0.046475094 0.047263251 0.049061760 0.050798861 0.051949046 0.052606428 0.055129507 0.058175462 0.059188882 0.059875298 0.064860296 0.066684456 0.067425757 0.071624996 0.074487837 0.075482866 0.076772960 0.078937176 0.080142192 0.083886317 0.086608731 0.098657281 0.099765863 0.100495996 0.104758895 0.107364799 0.110211030 0.112492364 0.115647798 0.116132175 0.130372847 0.134749731 0.137919647 0.138746570 0.143482544 0.159439791 0.166353351 0.170332665 0.171756136 0.176885571 0.186595825 0.189697611 0.196709548 0.203375474 0.209665933 0.211510353 0.227202776 0.247009744 0.256592442 0.291984851 0.305973881 0.345330580 0.372911362 0.417059030 0.425227419 0.464936270 0.498672089 0.532342182 0.589207244 0.607442905 0.632831435 0.645457701 0.739730248 0.744226697 0.748870588 0.750017107 0.772716333 0.776878166 0.780611273 0.782491295 0.795920657 0.797892575 0.803820666 0.807972011 0.815341775 0.818584343 0.852583851 0.856757814 0.857205619 0.863088611 0.889611164 0.892847699 0.903447743 0.904697863 0.906727512 0.917865748 0.931366635 0.966370267 1.442748339 1.571850614</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="-2.52090473" y3="-3.08196437" z3="11.3692175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.76070651" y3="-2.07952685" z3="10.97737209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.17849842" y3="-2.96664327" z3="12.41345334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.45854876" y3="-3.66905613" z3="11.38255969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46437761" y3="-3.76373683" z3="10.50362322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26316984" y3="-4.78107643" z3="10.89309442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50977253" y3="-3.21022738" z3="10.55278594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8570408" y3="-3.87536656" z3="9.03139861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84599698" y3="-4.36826626" z3="8.94519505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1056766" y3="-4.47777455" z3="8.49521754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.86741658" y3="-2.19162665" z3="7.65001703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1890948" y3="-0.39269068" z3="6.0258241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75986065" y3="-0.96110421" z3="6.02792184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08773592" y3="0.66729459" z3="6.19663247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83596107" y3="-0.51650406" z3="4.63518989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15833885" y3="-0.06327096" z3="3.88352722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76876598" y3="0.08422442" z3="4.613943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17028333" y3="-1.95392321" z3="4.23685164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8056184" y3="-2.3891957" z3="5.02831242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2418001" y3="-2.55724641" z3="4.23562364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.88394922" y3="-2.10518625" z3="2.89003175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82697393" y3="-1.52459986" z3="2.91212428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.18026754" y3="-3.16348647" z3="2.75816004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.05761951" y3="-1.67227676" z3="1.67846252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.09769411" y3="-2.22003202" z3="1.64284427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.59377044" y3="-1.86794325" z3="0.7315996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.82121785" y3="-0.59454549" z3="1.7119912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.10770516" y3="-2.93535112" z3="7.5471376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.02843236" y3="-0.87693268" z3="7.17003312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03918259" y3="-0.45910277" z3="7.26126768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.96911419" y3="-2.62097113" z3="8.41749594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5837127" y3="2.65681589" z3="10.23220362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39896332" y3="3.39771445" z3="10.12877153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.73602598" y3="2.96103871" z3="9.5988577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.24989654" y3="2.66925838" z3="11.28774982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.04349506" y3="1.25811949" z3="9.82120281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.90653364" y3="0.95543928" z3="10.44595773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.40645669" y3="1.28299075" z3="8.77828838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.95712249" y3="0.18760413" z3="9.92342319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.40595528" y3="-0.81613142" z3="9.89108689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44276828" y3="0.27955934" z3="10.90583354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.12295276" y3="0.26470227" z3="8.84560805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48969083" y3="1.33466567" z3="8.35796281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.81481653" y3="-0.61428032" z3="8.85651812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5209,-3.082,11.3692;-2.7607,-2.0795,10.9774;-2.1785,-2.9666,12.4135;-3.4585,-3.6691,11.3826;-1.4644,-3.7637,10.5036;-1.2632,-4.7811,10.8931;-.5098,-3.2102,10.5528;-1.857,-3.8754,9.0314;-2.846,-4.3683,8.9452;-1.1057,-4.4778,8.4952;-.8674,-2.1916,7.65;-.1891,-.3927,6.0258;.7599,-.9611,6.0279;.0877,.6673,6.1966;-.836,-.5165,4.6352;-.1583,-.0633,3.8835;-1.7688,.0842,4.6139;-1.1703,-1.9539,4.2369;-1.8056,-2.3892,5.0283;-.2418,-2.5572,4.2356;-1.8839,-2.1052,2.89;-2.827,-1.5246,2.9121;-2.1803,-3.1635,2.7582;-1.0576,-1.6723,1.6785;-.0977,-2.22,1.6428;-1.5938,-1.8679,.7316;-.8212,-.5945,1.712;.1077,-2.9354,7.5471;-1.0284,-.8769,7.17;-2.0392,-.4591,7.2613;-1.9691,-2.621,8.4175;-1.5837,2.6568,10.2322;-2.399,3.3977,10.1288;-.736,2.961,9.5989;-1.2499,2.6693,11.2877;-2.0435,1.2581,9.8212;-2.9065,.9554,10.446;-2.4065,1.283,8.7783;-.9571,.1876,9.9234;-1.406,-.8161,9.8911;-.4428,.2796,10.9058;.123,.2647,8.8456;.4897,1.3347,8.358;.8148,-.6143,8.8565;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604819219108</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">0.000612837487 0.000080132740 0.024577355132 0.008715151517</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005897539 -0.000010303 0.000035413 0.000109534 0.000143962 0.000324400 0.000375437 0.000771656 0.000972779 0.001131303 0.001531786 0.001746072 0.002490078 0.003106476 0.003351518 0.004157095 0.004560015 0.006018395 0.006679893 0.007327457 0.010176472 0.010758867 0.011319131 0.015002269 0.016744482 0.021346680 0.024780474 0.025987140 0.029272569 0.032126971 0.032440632 0.034134224 0.035344674 0.039512793 0.044783881 0.046282013 0.046475048 0.047263264 0.049062841 0.050798804 0.051949666 0.052607686 0.055129689 0.058175441 0.059189106 0.059875644 0.064860320 0.066685089 0.067425839 0.071626771 0.074488238 0.075483563 0.076772983 0.078937340 0.080142139 0.083886106 0.086611247 0.098657283 0.099765905 0.100495976 0.104758876 0.107365017 0.110210973 0.112492374 0.115647796 0.116132121 0.130372968 0.134749705 0.137919591 0.138746587 0.143485135 0.159440402 0.166353381 0.170332845 0.171756239 0.176886756 0.186595941 0.189697800 0.196709587 0.203379582 0.209668860 0.211515671 0.227201945 0.247011625 0.256591784 0.291986527 0.305974575 0.345330406 0.372913473 0.417059106 0.425227372 0.464936163 0.498673958 0.532342676 0.589207601 0.607443437 0.632831598 0.645458305 0.739732382 0.744229959 0.748870711 0.750019787 0.772716347 0.776879624 0.780614489 0.782491243 0.795921312 0.797894000 0.803821219 0.807973253 0.815341910 0.818584498 0.852585187 0.856758046 0.857205604 0.863090303 0.889611348 0.892847730 0.903448569 0.904699029 0.906727464 0.917865756 0.931366643 0.966371350 1.442805382 1.571851058</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="-2.52650478" y3="-3.07619959" z3="11.37002584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.77423344" y3="-2.07779997" z3="10.9726403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18586707" y3="-2.95225609" z3="12.41391152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.45930463" y3="-3.67100166" z3="11.38584426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46347028" y3="-3.75406381" z3="10.50920983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.25489709" y3="-4.76787551" z3="10.90405805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51324268" y3="-3.19287801" z3="10.55738196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.85284785" y3="-3.87612294" z3="9.03686326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83884133" y3="-4.3750779" z3="8.9513797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09698713" y3="-4.4767719" z3="8.50485027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.87127343" y3="-2.19472428" z3="7.6471392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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="-1.78470253" y3="0.07136715" z3="4.61633938">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.87582212" y3="-2.11403012" z3="2.88479363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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>
                        <atom elementType="H" id="a26" x3="-1.58786018" y3="-1.86298113" z3="0.72757313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.83591154" y3="-0.58161038" z3="1.71384442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.10369538" y3="-2.93744182" z3="7.5400913">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03268757" y3="-0.87791383" z3="7.17128192">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04393632" y3="-0.46151699" z3="7.26436781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.97065486" y3="-2.62527719" z3="8.41630505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56877483" y3="2.65509283" z3="10.241701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.37650583" y3="3.40480377" z3="10.14182459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.71738327" y3="2.95436249" z3="9.61095023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.23594328" y3="2.65781256" z3="11.29765963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.90786141" y3="0.96499311" z3="10.44433296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.40362233" y3="1.29810763" z3="8.77891359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.96439016" y3="0.18280495" z3="9.91880126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.42181233" y3="-0.81697864" z3="9.88483424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44731675" y3="0.26762205" z3="10.9004105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.11421629" y3="0.25475282" z3="8.83832178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48510717" y3="1.32481399" z3="8.35223158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.8061837" y3="-0.62450647" z3="8.85428077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5265,-3.0762,11.37;-2.7742,-2.0778,10.9726;-2.1859,-2.9523,12.4139;-3.4593,-3.671,11.3858;-1.4635,-3.7541,10.5092;-1.2549,-4.7679,10.9041;-.5132,-3.1929,10.5574;-1.8528,-3.8761,9.0369;-2.8388,-4.3751,8.9514;-1.097,-4.4768,8.5049;-.8713,-2.1947,7.6471;-.1977,-.3921,6.0244;.7541,-.9559,6.0257;.0744,.669,6.1948;-.8455,-.5195,4.6349;-.1736,-.0572,3.8836;-1.7847,.0714,4.6163;-1.1644,-1.9594,4.2325;-1.7952,-2.4044,5.0222;-.2292,-2.5525,4.2294;-1.8758,-2.114,2.8848;-2.8272,-1.547,2.9096;-2.157,-3.176,2.7475;-1.0554,-1.663,1.6756;-.0867,-2.1955,1.6381;-1.5879,-1.863,.7276;-.8359,-.5816,1.7138;.1037,-2.9374,7.5401;-1.0327,-.8779,7.1713;-2.0439,-.4615,7.2644;-1.9707,-2.6253,8.4163;-1.5688,2.6551,10.2417;-2.3765,3.4048,10.1418;-.7174,2.9544,9.611;-1.2359,2.6578,11.2977;-2.0415,1.2633,9.8219;-2.9079,.965,10.4443;-2.4036,1.2981,8.7789;-.9644,.1828,9.9188;-1.4218,-.817,9.8848;-.4473,.2676,10.9004;.1142,.2548,8.8383;.4851,1.3248,8.3522;.8062,-.6245,8.8543;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604824609755</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">0.000463231258 0.000105153885 0.029260566876 0.008499762399</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005875933 -0.000009379 0.000038573 0.000107289 0.000168509 0.000322939 0.000374639 0.000773119 0.000972653 0.001131930 0.001531819 0.001745866 0.002490099 0.003105859 0.003351376 0.004156181 0.004560280 0.006018008 0.006678920 0.007327491 0.010176406 0.010758885 0.011318345 0.015001560 0.016744422 0.021346884 0.024780765 0.025986757 0.029272546 0.032126921 0.032440605 0.034133719 0.035344622 0.039512720 0.044782891 0.046281960 0.046475041 0.047263290 0.049062611 0.050798871 0.051949473 0.052607251 0.055129683 0.058175274 0.059189518 0.059874564 0.064859973 0.066684669 0.067425726 0.071626249 0.074488099 0.075483789 0.076772939 0.078937246 0.080142149 0.083885834 0.086610686 0.098657301 0.099765915 0.100495956 0.104758795 0.107364948 0.110210854 0.112492497 0.115647762 0.116132116 0.130372964 0.134749727 0.137919452 0.138746541 0.143484841 0.159440273 0.166353391 0.170332604 0.171756448 0.176886849 0.186595885 0.189697761 0.196710141 0.203378945 0.209673729 0.211513532 0.227204510 0.247011409 0.256589582 0.291993074 0.305977658 0.345330535 0.372913729 0.417059201 0.425227405 0.464936802 0.498673981 0.532342561 0.589207685 0.607444212 0.632831703 0.645458644 0.739732890 0.744230079 0.748870692 0.750019855 0.772716649 0.776879610 0.780615919 0.782491616 0.795921792 0.797894107 0.803821508 0.807973226 0.815341932 0.818584504 0.852587732 0.856758149 0.857205677 0.863091711 0.889611232 0.892849575 0.903449160 0.904699468 0.906727453 0.917865895 0.931366650 0.966373830 1.442810189 1.571851126</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="-2.51289473" y3="-3.08538559" z3="11.3773384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.7648381" y3="-2.08648474" z3="10.98429979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.16530973" y3="-2.96338658" z3="12.41903115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44458517" y3="-3.68171503" z3="11.39836957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45470787" y3="-3.75945882" z3="10.50779284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24132917" y3="-4.77321458" z3="10.89993823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50526798" y3="-3.19647947" z3="10.54974871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8540477" y3="-3.88060599" z3="9.0381179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8418658" y3="-4.37665184" z3="8.9593283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10371911" y3="-4.48366224" z3="8.50149897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.87404216" y3="-2.19955796" z3="7.64733455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19904254" y3="-0.3943051" z3="6.02815057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75245909" y3="-0.95840635" z3="6.02874425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84671088" y3="-0.51925506" z3="4.63829813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.17515579" y3="-0.05527561" z3="3.88779341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78609447" y3="0.07116131" z3="4.620779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16494734" y3="-1.95826466" z3="4.2332102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79631249" y3="-2.40468489" z3="5.02153225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22986248" y3="-2.55103346" z3="4.23017731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.87475258" y3="-2.11069879" z3="2.88441372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82566019" y3="-1.54353566" z3="2.9087824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.15599763" y3="-3.17199927" z3="2.74516105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08504361" y3="-2.19132059" z3="1.6397854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.58450075" y3="-1.85594779" z3="0.72801175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.83265823" y3="-0.57753185" z3="1.71759933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.09972031" y3="-2.94327854" z3="7.53750611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03429825" y3="-0.88120025" z3="7.17435808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04570573" y3="-0.46508546" z3="7.2670969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.97265342" y3="-2.62990298" z3="8.41752511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56187771" y3="2.66383167" z3="10.23453207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.36001797" y3="3.42300645" z3="10.12801407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.70107928" y3="2.95435416" z3="9.6121339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.23891153" y3="2.66113155" z3="11.29368131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.04684523" y3="1.27796615" z3="9.80847124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.92295083" y3="0.98890588" z3="10.42206222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39827567" y3="1.31860075" z3="8.76174903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.98270949" y3="0.18519733" z3="9.91485743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.4510729" y3="-0.80972287" z3="9.87692232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.47291064" y3="0.26420145" z3="10.90105808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.10592607" y3="0.24592218" z3="8.84297948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48854698" y3="1.31219189" z3="8.35682723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.792932" y3="-0.63710228" z3="8.86980491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5129,-3.0854,11.3773;-2.7648,-2.0865,10.9843;-2.1653,-2.9634,12.419;-3.4446,-3.6817,11.3984;-1.4547,-3.7595,10.5078;-1.2413,-4.7732,10.8999;-.5053,-3.1965,10.5497;-1.854,-3.8806,9.0381;-2.8419,-4.3767,8.9593;-1.1037,-4.4837,8.5015;-.874,-2.1996,7.6473;-.199,-.3943,6.0282;.7525,-.9584,6.0287;.0737,.6663,6.2005;-.8467,-.5193,4.6383;-.1752,-.0553,3.8878;-1.7861,.0712,4.6208;-1.1649,-1.9583,4.2332;-1.7963,-2.4047,5.0215;-.2299,-2.551,4.2302;-1.8748,-2.1107,2.8844;-2.8257,-1.5435,2.9088;-2.156,-3.172,2.7452;-1.053,-1.6583,1.677;-.085,-2.1913,1.6398;-1.5845,-1.8559,.728;-.8327,-.5775,1.7176;.0997,-2.9433,7.5375;-1.0343,-.8812,7.1744;-2.0457,-.4651,7.2671;-1.9727,-2.6299,8.4175;-1.5619,2.6638,10.2345;-2.36,3.423,10.128;-.7011,2.9544,9.6121;-1.2389,2.6611,11.2937;-2.0468,1.278,9.8085;-2.923,.9889,10.4221;-2.3983,1.3186,8.7617;-.9827,.1852,9.9149;-1.4511,-.8097,9.8769;-.4729,.2642,10.9011;.1059,.2459,8.843;.4885,1.3122,8.3568;.7929,-.6371,8.8698;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604824674407</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">0.000646771647 0.000117201059 0.027782971693 0.008752062914</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005879850 -0.000023399 0.000038961 0.000142795 0.000164936 0.000322054 0.000389740 0.000773044 0.000973550 0.001132016 0.001532047 0.001745690 0.002490239 0.003106513 0.003351355 0.004156094 0.004560705 0.006018480 0.006683051 0.007327480 0.010176476 0.010759099 0.011317895 0.015001815 0.016744430 0.021346995 0.024780883 0.025986761 0.029272624 0.032126921 0.032440505 0.034133864 0.035344623 0.039512711 0.044782717 0.046282000 0.046475039 0.047263269 0.049062822 0.050798972 0.051949442 0.052607248 0.055130051 0.058175403 0.059188161 0.059873756 0.064860138 0.066684102 0.067426054 0.071628070 0.074488470 0.075484308 0.076773116 0.078937302 0.080142084 0.083891214 0.086610572 0.098657269 0.099765917 0.100496073 0.104758801 0.107364932 0.110210884 0.112492652 0.115647825 0.116131868 0.130373096 0.134750401 0.137919681 0.138749391 0.143485815 0.159440743 0.166355752 0.170332395 0.171756759 0.176888198 0.186596853 0.189697932 0.196711265 0.203380599 0.209672322 0.211527181 0.227203628 0.247033636 0.256606225 0.291992978 0.305976952 0.345332302 0.372913781 0.417059196 0.425227992 0.464936768 0.498674508 0.532342688 0.589207719 0.607444801 0.632832892 0.645458668 0.739732931 0.744230037 0.748870699 0.750019824 0.772716729 0.776881482 0.780615967 0.782491910 0.795921671 0.797897055 0.803821537 0.807973216 0.815341961 0.818584516 0.852588950 0.856758992 0.857205541 0.863091959 0.889610900 0.892849647 0.903449314 0.904699355 0.906727382 0.917868406 0.931366972 0.966374011 1.442818118 1.571851823</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="-2.49689521" y3="-3.09162531" z3="11.38712819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.74828875" y3="-2.09011784" z3="11.00059088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.13752676" y3="-2.97502721" z3="12.42557354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43115035" y3="-3.68353715" z3="11.4161509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45125125" y3="-3.76765341" z3="10.50381062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.23848243" y3="-4.78354445" z3="10.89046855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.49869943" y3="-3.20956827" z3="10.53706873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.86650852" y3="-3.88244659" z3="9.03788621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85935166" y3="-4.3696834" z3="8.96790719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12650138" y3="-4.49107216" z3="8.4930099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.88082315" y3="-2.20282244" z3="7.65083304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19828352" y3="-0.39926859" z3="6.03266513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75210168" y3="-0.96530037" z3="6.03521725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07637846" y3="0.6607482" z3="6.20552825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84339426" y3="-0.52260792" z3="4.64147211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.17117632" y3="-0.05621828" z3="3.89299783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78371333" y3="0.06646497" z3="4.6235491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15831294" y3="-1.96142307" z3="4.23270258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78706498" y3="-2.41245338" z3="5.02069829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22123659" y3="-2.55135153" z3="4.22601223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86997207" y3="-2.11174476" z3="2.88467845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82610632" y3="-1.55277613" z3="2.91481165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14231219" y3="-3.1750786" z3="2.73977216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.05455029" y3="-1.64424613" z3="1.67798259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08022013" y3="-2.16646977" z3="1.63648284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.58544428" y3="-1.84332851" z3="0.72889253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.84629743" y3="-0.56073988" z3="1.72347805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.09080585" y3="-2.94955799" z3="7.54210455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.03686238" y3="-0.88414485" z3="7.17719904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04740911" y3="-0.46553154" z3="7.26794708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.98115211" y3="-2.63000267" z3="8.42014059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56159373" y3="2.6717518" z3="10.22016449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.35637803" y3="3.43324412" z3="10.1083024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.69831135" y3="2.9556165" z3="9.59870847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.241615" y3="2.67323398" z3="11.27974462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.05040949" y3="1.28621969" z3="9.79970391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.92931573" y3="1.00468004" z3="10.4119547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39802576" y3="1.32257722" z3="8.75214348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.99195817" y3="0.18948069" z3="9.91482737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.46382383" y3="-0.80326904" z3="9.87843507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.48716933" y3="0.27029973" z3="10.90287817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.10214853" y3="0.24069743" z3="8.84849711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49344596" y3="1.30312841" z3="8.36109988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.7843453" y3="-0.64614422" z3="8.88115313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4969,-3.0916,11.3871;-2.7483,-2.0901,11.0006;-2.1375,-2.975,12.4256;-3.4312,-3.6835,11.4162;-1.4513,-3.7677,10.5038;-1.2385,-4.7835,10.8905;-.4987,-3.2096,10.5371;-1.8665,-3.8824,9.0379;-2.8594,-4.3697,8.9679;-1.1265,-4.4911,8.493;-.8808,-2.2028,7.6508;-.1983,-.3993,6.0327;.7521,-.9653,6.0352;.0764,.6607,6.2055;-.8434,-.5226,4.6415;-.1712,-.0562,3.893;-1.7837,.0665,4.6235;-1.1583,-1.9614,4.2327;-1.7871,-2.4125,5.0207;-.2212,-2.5514,4.226;-1.87,-2.1117,2.8847;-2.8261,-1.5528,2.9148;-2.1423,-3.1751,2.7398;-1.0546,-1.6442,1.678;-.0802,-2.1665,1.6365;-1.5854,-1.8433,.7289;-.8463,-.5607,1.7235;.0908,-2.9496,7.5421;-1.0369,-.8841,7.1772;-2.0474,-.4655,7.2679;-1.9812,-2.63,8.4201;-1.5616,2.6718,10.2202;-2.3564,3.4332,10.1083;-.6983,2.9556,9.5987;-1.2416,2.6732,11.2797;-2.0504,1.2862,9.7997;-2.9293,1.0047,10.412;-2.398,1.3226,8.7521;-.992,.1895,9.9148;-1.4638,-.8033,9.8784;-.4872,.2703,10.9029;.1021,.2407,8.8485;.4934,1.3031,8.3611;.7843,-.6461,8.8812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604824431316</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">0.000587082016 0.000134817346 0.027696895741 0.008653798228</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005879654 -0.000095796 0.000039531 0.000153843 0.000193326 0.000322214 0.000469701 0.000777398 0.000980246 0.001136733 0.001534282 0.001745716 0.002490360 0.003106842 0.003351776 0.004156227 0.004562736 0.006019440 0.006684822 0.007327671 0.010177271 0.010759109 0.011319071 0.015001736 0.016744733 0.021346967 0.024780960 0.025986785 0.029272751 0.032126893 0.032440582 0.034133882 0.035344696 0.039512832 0.044782761 0.046282176 0.046475052 0.047263317 0.049062694 0.050799129 0.051949417 0.052607484 0.055131032 0.058175721 0.059187621 0.059879509 0.064859304 0.066684957 0.067426446 0.071628426 0.074488872 0.075486595 0.076773692 0.078937310 0.080142739 0.083893271 0.086611416 0.098657526 0.099765922 0.100496380 0.104758802 0.107365138 0.110211684 0.112493961 0.115648093 0.116131987 0.130373351 0.134750402 0.137919506 0.138748836 0.143489018 0.159441927 0.166356127 0.170332587 0.171757565 0.176891326 0.186598970 0.189699131 0.196723726 0.203391701 0.209677895 0.211544133 0.227222582 0.247073690 0.256610624 0.292005853 0.305977609 0.345341822 0.372918453 0.417065032 0.425228352 0.464938709 0.498676961 0.532342716 0.589207839 0.607444921 0.632834815 0.645458831 0.739733843 0.744231193 0.748870911 0.750020829 0.772717480 0.776881162 0.780617977 0.782493543 0.795922587 0.797898524 0.803821972 0.807973360 0.815341987 0.818584698 0.852619367 0.856769651 0.857206369 0.863101485 0.889610725 0.892857076 0.903449247 0.904708079 0.906727298 0.917871965 0.931366977 0.966374735 1.442818513 1.571852002</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="-2.47862185" y3="-3.09927095" z3="11.39625559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73044986" y3="-2.09493824" z3="11.01721277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.10982986" y3="-2.98877373" z3="12.43214328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41435638" y3="-3.68861339" z3="11.43055032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.442443" y3="-3.77427891" z3="10.50086274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.22791828" y3="-4.79186385" z3="10.88246147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.48846181" y3="-3.21816293" z3="10.52697751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87106688" y3="-3.88431258" z3="9.0382689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86736727" y3="-4.36572197" z3="8.97570715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13882658" y3="-4.49647289" z3="8.4865972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.88390385" y3="-2.2054722" z3="7.65181706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19650582" y3="-0.4021741" z3="6.03541239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75253173" y3="-0.97039014" z3="6.03884195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0802915" y3="0.65703729" z3="6.21023573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83975468" y3="-0.52219887" z3="4.64312069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.16552307" y3="-0.05662625" z3="3.89611496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77849292" y3="0.06917298" z3="4.62452297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15793197" y3="-1.95954114" z3="4.23249065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78736458" y3="-2.40982426" z3="5.02004032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2224648" y3="-2.55159134" z3="4.22489495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.87046227" y3="-2.10633818" z3="2.88450746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82270531" y3="-1.54227846" z3="2.91431177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14893401" y3="-3.16728751" z3="2.73980673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0533956" y3="-1.64449637" z3="1.67806564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.08429709" y3="-2.17417393" z3="1.63546902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.58660189" y3="-1.83805172" z3="0.729137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.83634679" y3="-0.56380844" z3="1.7245747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.08632656" y3="-2.95401512" z3="7.5428004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.0381134" y3="-0.88669307" z3="7.17780468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04835362" y3="-0.46698588" z3="7.26692959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.98415966" y3="-2.63044759" z3="8.42263505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56034637" y3="2.67874829" z3="10.2167383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.34714484" y3="3.44787231" z3="10.09747947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68736048" y3="2.95709921" z3="9.60566087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.25232723" y3="2.67417427" z3="11.28052489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.05714988" y3="1.29829478" z3="9.7866399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.94600966" y3="1.02247489" z3="10.38785678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39235082" y3="1.34109901" z3="8.73452247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.00943052" y3="0.19177408" z3="9.91127526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.48992633" y3="-0.79720013" z3="9.86822747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.51331399" y3="0.26636306" z3="10.90480713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.09481683" y3="0.2357409" z3="8.85467795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49481842" y3="1.29522045" z3="8.36793588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.77286643" y3="-0.65368007" z3="8.89545584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4786,-3.0993,11.3963;-2.7304,-2.0949,11.0172;-2.1098,-2.9888,12.4321;-3.4144,-3.6886,11.4306;-1.4424,-3.7743,10.5009;-1.2279,-4.7919,10.8825;-.4885,-3.2182,10.527;-1.8711,-3.8843,9.0383;-2.8674,-4.3657,8.9757;-1.1388,-4.4965,8.4866;-.8839,-2.2055,7.6518;-.1965,-.4022,6.0354;.7525,-.9704,6.0388;.0803,.657,6.2102;-.8398,-.5222,4.6431;-.1655,-.0566,3.8961;-1.7785,.0692,4.6245;-1.1579,-1.9595,4.2325;-1.7874,-2.4098,5.02;-.2225,-2.5516,4.2249;-1.8705,-2.1063,2.8845;-2.8227,-1.5423,2.9143;-2.1489,-3.1673,2.7398;-1.0534,-1.6445,1.6781;-.0843,-2.1742,1.6355;-1.5866,-1.8381,.7291;-.8363,-.5638,1.7246;.0863,-2.954,7.5428;-1.0381,-.8867,7.1778;-2.0484,-.467,7.2669;-1.9842,-2.6304,8.4226;-1.5603,2.6787,10.2167;-2.3471,3.4479,10.0975;-.6874,2.9571,9.6057;-1.2523,2.6742,11.2805;-2.0571,1.2983,9.7866;-2.946,1.0225,10.3879;-2.3924,1.3411,8.7345;-1.0094,.1918,9.9113;-1.4899,-.7972,9.8682;-.5133,.2664,10.9048;.0948,.2357,8.8547;.4948,1.2952,8.3679;.7729,-.6537,8.8955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604824799884</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">0.001066414012 0.000168104114 0.029315485141 0.008752557032</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005879671 -0.000088569 0.000039470 0.000153488 0.000193971 0.000322248 0.000513798 0.000778795 0.000987703 0.001154648 0.001536616 0.001745894 0.002490494 0.003107626 0.003353656 0.004156308 0.004564492 0.006022182 0.006685972 0.007328949 0.010178556 0.010759658 0.011320585 0.015002058 0.016745164 0.021346987 0.024781332 0.025986881 0.029272744 0.032127024 0.032440625 0.034133931 0.035344759 0.039513264 0.044782826 0.046282247 0.046475190 0.047263293 0.049062696 0.050799341 0.051949626 0.052607548 0.055130926 0.058181573 0.059186485 0.059884268 0.064858734 0.066688804 0.067426843 0.071629541 0.074489041 0.075490497 0.076778352 0.078937562 0.080142174 0.083898956 0.086613560 0.098657966 0.099765925 0.100497679 0.104758801 0.107365644 0.110212250 0.112496490 0.115648523 0.116131714 0.130374597 0.134750440 0.137919332 0.138750401 0.143495043 0.159442865 0.166359395 0.170332703 0.171762313 0.176891405 0.186599749 0.189704833 0.196747760 0.203416402 0.209678802 0.211586025 0.227245526 0.247240377 0.256617270 0.292013623 0.305977739 0.345371876 0.372925255 0.417075694 0.425228380 0.464940528 0.498677046 0.532342989 0.589208637 0.607445057 0.632837226 0.645459259 0.739733856 0.744231926 0.748870921 0.750020625 0.772718048 0.776894506 0.780622925 0.782493747 0.795922587 0.797906359 0.803822664 0.807973355 0.815342582 0.818586409 0.852651473 0.856784756 0.857206443 0.863111997 0.889610746 0.892869540 0.903452571 0.904710055 0.906727294 0.917873267 0.931368911 0.966375757 1.442821722 1.571852132</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="-2.45957657" y3="-3.10905597" z3="11.40474706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.70958667" y3="-2.10119149" z3="11.03411656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08051438" y3="-3.00645244" z3="12.43774592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.39801509" y3="-3.69374626" z3="11.44453371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.43531726" y3="-3.78437056" z3="10.4959979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.22060696" y3="-4.8040403" z3="10.87180584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.47903832" y3="-3.23194458" z3="10.51390506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.87925204" y3="-3.88814194" z3="9.03746617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87950115" y3="-4.36226412" z3="8.98371196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.15685699" y3="-4.50475767" z3="8.47788943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.88937188" y3="-2.20901548" z3="7.65420938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19729302" y3="-0.40597607" z3="6.03975699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7505171" y3="-0.9762235" z3="6.04415177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08173935" y3="0.65240683" z3="6.21616724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83843706" y3="-0.52316532" z3="4.64624482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.16188549" y3="-0.05801067" z3="3.90100919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77607032" y3="0.0700415" z3="4.62661842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1582788" y3="-1.95964034" z3="4.23346157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78983439" y3="-2.40990514" z3="5.01941514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22357132" y3="-2.55299524" z3="4.22688672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8685186" y3="-2.10439041" z3="2.88404237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82240298" y3="-1.54209959" z3="2.91401347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14465894" y3="-3.1661208" z3="2.73620496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.04987988" y3="-1.63742127" z3="1.67979304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07786614" y3="-2.1633836" z3="1.63817072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.58044339" y3="-1.83187815" z3="0.72953295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.8371987" y3="-0.55517464" z3="1.72857465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07979688" y3="-2.9590193" z3="7.54538751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.04167658" y3="-0.89000553" z3="7.1802367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05164374" y3="-0.46927235" z3="7.26771304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.99025314" y3="-2.6327018" z3="8.42465286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5578358" y3="2.68917504" z3="10.20497087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.33870017" y3="3.46323037" z3="10.08139761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.68097081" y3="2.95969111" z3="9.59683428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.25396508" y3="2.68550626" z3="11.26926035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.06209722" y3="1.31145415" z3="9.77660328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.95571691" y3="1.04483108" z3="10.37396925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39131978" y3="1.35308369" z3="8.72327721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.0238818" y3="0.19739403" z3="9.91011284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.5108813" y3="-0.78794516" z3="9.86636414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.53417545" y3="0.27078538" z3="10.90635662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.08800655" y3="0.23029065" z3="8.86139007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49861801" y3="1.28537321" z3="8.37379792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.76005445" y3="-0.66356627" z3="8.90987528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4596,-3.1091,11.4047;-2.7096,-2.1012,11.0341;-2.0805,-3.0065,12.4377;-3.398,-3.6937,11.4445;-1.4353,-3.7844,10.496;-1.2206,-4.804,10.8718;-.479,-3.2319,10.5139;-1.8793,-3.8881,9.0375;-2.8795,-4.3623,8.9837;-1.1569,-4.5048,8.4779;-.8894,-2.209,7.6542;-.1973,-.406,6.0398;.7505,-.9762,6.0442;.0817,.6524,6.2162;-.8384,-.5232,4.6462;-.1619,-.058,3.901;-1.7761,.07,4.6266;-1.1583,-1.9596,4.2335;-1.7898,-2.4099,5.0194;-.2236,-2.553,4.2269;-1.8685,-2.1044,2.884;-2.8224,-1.5421,2.914;-2.1447,-3.1661,2.7362;-1.0499,-1.6374,1.6798;-.0779,-2.1634,1.6382;-1.5804,-1.8319,.7295;-.8372,-.5552,1.7286;.0798,-2.959,7.5454;-1.0417,-.89,7.1802;-2.0516,-.4693,7.2677;-1.9903,-2.6327,8.4247;-1.5578,2.6892,10.205;-2.3387,3.4632,10.0814;-.681,2.9597,9.5968;-1.254,2.6855,11.2693;-2.0621,1.3115,9.7766;-2.9557,1.0448,10.374;-2.3913,1.3531,8.7233;-1.0239,.1974,9.9101;-1.5109,-.7879,9.8664;-.5342,.2708,10.9064;.088,.2303,8.8614;.4986,1.2854,8.3738;.7601,-.6636,8.9099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604827592586</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">0.000399233578 0.000100118654 0.026114156439 0.008668602264</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005879675 -0.000082599 0.000040295 0.000153588 0.000194284 0.000322245 0.000540224 0.000782023 0.000988300 0.001180797 0.001536930 0.001745594 0.002490495 0.003107366 0.003355076 0.004156351 0.004567830 0.006026852 0.006687383 0.007329382 0.010182976 0.010760064 0.011321068 0.015002072 0.016746387 0.021346991 0.024781617 0.025986861 0.029272753 0.032127309 0.032440600 0.034133993 0.035344806 0.039513321 0.044782838 0.046282209 0.046475189 0.047263345 0.049062720 0.050799413 0.051949576 0.052607460 0.055130872 0.058179930 0.059185689 0.059883980 0.064857105 0.066690585 0.067427473 0.071631025 0.074489685 0.075491773 0.076778522 0.078938341 0.080141450 0.083900243 0.086614631 0.098657935 0.099766061 0.100498176 0.104758883 0.107365867 0.110213710 0.112496785 0.115648323 0.116132390 0.130374496 0.134751094 0.137919218 0.138749636 0.143496167 0.159443103 0.166360019 0.170332670 0.171761781 0.176895107 0.186599609 0.189708082 0.196754760 0.203435900 0.209683360 0.211595183 0.227250699 0.247241225 0.256631804 0.292026513 0.305978276 0.345377686 0.372941016 0.417078862 0.425230913 0.464942460 0.498678865 0.532343057 0.589208716 0.607445657 0.632841521 0.645459318 0.739733859 0.744232096 0.748871676 0.750020791 0.772719448 0.776894244 0.780622804 0.782494146 0.795922931 0.797910902 0.803822663 0.807973375 0.815343040 0.818587906 0.852659077 0.856808899 0.857209842 0.863114934 0.889612602 0.892874900 0.903452399 0.904718366 0.906728186 0.917874416 0.931368978 0.966375840 1.442838635 1.571855529</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="-2.44201151" y3="-3.11694248" z3="11.41236994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.68980248" y3="-2.1060022" z3="11.04892227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0547795" y3="-3.02129476" z3="12.44291402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.38286245" y3="-3.6973914" z3="11.45639088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.42776446" y3="-3.79255354" z3="10.49292314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.21350699" y3="-4.81408309" z3="10.8637895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.46956625" y3="-3.24354181" z3="10.50447567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.88374267" y3="-3.89074242" z3="9.03786322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88693351" y3="-4.35898392" z3="8.99107746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.16940694" y3="-4.51071226" z3="8.47192363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89222229" y3="-2.21191094" z3="7.65580275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19723922" y3="-0.40840065" z3="6.0430072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.75007854" y3="-0.97941125" z3="6.04792427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08250251" y3="0.64956818" z3="6.22089901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8371237" y3="-0.5236219" z3="4.64879714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.16012191" y3="-0.05737504" z3="3.90464316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77483906" y3="0.06952781" z3="4.62938486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15665536" y3="-1.9595647" z3="4.23376455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78771465" y3="-2.41142275" z3="5.01934206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22174072" y3="-2.55279322" z3="4.22563512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86765016" y3="-2.10182217" z3="2.88452699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.82080882" y3="-1.53865269" z3="2.91558827">
                           <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="-1.04942936" y3="-1.63426319" z3="1.68049179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.0787087" y3="-2.16186441" z3="1.63752775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.58090664" y3="-1.82608501" z3="0.7302461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.83483259" y3="-0.55280913" z3="1.73063348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.07578782" y3="-2.9632688" z3="7.54632239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.04339167" y3="-0.89276359" z3="7.18188299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05327201" y3="-0.47162062" z3="7.26822564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.99283998" y3="-2.63389479" z3="8.42763291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55426945" y3="2.69694921" z3="10.2004865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.32552921" y3="3.47949352" z3="10.06667134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.66574862" y3="2.95974001" z3="9.60454455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.26529915" y3="2.68790182" z3="11.26973548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.06740831" y3="1.32496873" z3="9.76274178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.97152223" y3="1.06536612" z3="10.34838628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.38302913" y3="1.37277469" z3="8.70468986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.04105085" y3="0.2009081" z3="9.9066423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.53692028" y3="-0.78017826" z3="9.85694135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.56028961" y3="0.2688077" z3="10.90809251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.08065322" y3="0.22512024" z3="8.86775629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50046823" y3="1.27661185" z3="8.38051218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.74798041" y3="-0.67151112" z3="8.92461493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.442,-3.1169,11.4124;-2.6898,-2.106,11.0489;-2.0548,-3.0213,12.4429;-3.3829,-3.6974,11.4564;-1.4278,-3.7926,10.4929;-1.2135,-4.8141,10.8638;-.4696,-3.2435,10.5045;-1.8837,-3.8907,9.0379;-2.8869,-4.359,8.9911;-1.1694,-4.5107,8.4719;-.8922,-2.2119,7.6558;-.1972,-.4084,6.043;.7501,-.9794,6.0479;.0825,.6496,6.2209;-.8371,-.5236,4.6488;-.1601,-.0574,3.9046;-1.7748,.0695,4.6294;-1.1567,-1.9596,4.2338;-1.7877,-2.4114,5.0193;-.2217,-2.5528,4.2256;-1.8677,-2.1018,2.8845;-2.8208,-1.5387,2.9156;-2.1449,-3.1629,2.7356;-1.0494,-1.6343,1.6805;-.0787,-2.1619,1.6375;-1.5809,-1.8261,.7302;-.8348,-.5528,1.7306;.0758,-2.9633,7.5463;-1.0434,-.8928,7.1819;-2.0533,-.4716,7.2682;-1.9928,-2.6339,8.4276;-1.5543,2.6969,10.2005;-2.3255,3.4795,10.0667;-.6657,2.9597,9.6045;-1.2653,2.6879,11.2697;-2.0674,1.325,9.7627;-2.9715,1.0654,10.3484;-2.383,1.3728,8.7047;-1.0411,.2009,9.9066;-1.5369,-.7802,9.8569;-.5603,.2688,10.9081;.0807,.2251,8.8678;.5005,1.2766,8.3805;.748,-.6715,8.9246;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604830232902</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">0.000787055349 0.000151011837 0.033464388905 0.008695825520</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005880520 -0.000171180 0.000053057 0.000162374 0.000208328 0.000322224 0.000582607 0.000787664 0.000995104 0.001221935 0.001537059 0.001750740 0.002490555 0.003107530 0.003355051 0.004156562 0.004571587 0.006031010 0.006689495 0.007329492 0.010186045 0.010761484 0.011320946 0.015002163 0.016747440 0.021346980 0.024781756 0.025986956 0.029272739 0.032127446 0.032440717 0.034134080 0.035344755 0.039513321 0.044782820 0.046282175 0.046475190 0.047263279 0.049062604 0.050799347 0.051949585 0.052607551 0.055130768 0.058179246 0.059183450 0.059883468 0.064854825 0.066690247 0.067427580 0.071633140 0.074489488 0.075491828 0.076779013 0.078937924 0.080141663 0.083908202 0.086616088 0.098658157 0.099766376 0.100499645 0.104758857 0.107365990 0.110214107 0.112496778 0.115648109 0.116131930 0.130374459 0.134751038 0.137919093 0.138754469 0.143496473 0.159443154 0.166362005 0.170332724 0.171761560 0.176894628 0.186600191 0.189709386 0.196756262 0.203470113 0.209684826 0.211614853 0.227253563 0.247297173 0.256665814 0.292025938 0.305979442 0.345384048 0.372967647 0.417079399 0.425230886 0.464943172 0.498679771 0.532343153 0.589208667 0.607445628 0.632844603 0.645459312 0.739733863 0.744232325 0.748871854 0.750023865 0.772719576 0.776921187 0.780622833 0.782494818 0.795923051 0.797919441 0.803822701 0.807974712 0.815343056 0.818587965 0.852659101 0.856821088 0.857210723 0.863115007 0.889617470 0.892877106 0.903453003 0.904718063 0.906728367 0.917874622 0.931369062 0.966375951 1.442836887 1.571855186</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="-2.42042044" y3="-3.12514932" z3="11.42230208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.6657346" y3="-2.11060529" z3="11.06710772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02131511" y3="-3.03747163" z3="12.44933777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.3646567" y3="-3.69985695" z3="11.47349445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.42019985" y3="-3.80245795" z3="10.48823496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20705395" y3="-4.8265624" z3="10.85287615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45866326" y3="-3.2588066" z3="10.49053674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.8934802" y3="-3.89319764" z3="9.03773929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90110614" y3="-4.35332324" z3="9.00096916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.19023347" y3="-4.51790798" z3="8.46270843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.89939406" y3="-2.21441727" z3="7.65817252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19866586" y3="-0.41181986" z3="6.04691297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7471797" y3="-0.98525096" z3="6.05362722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08355186" y3="0.64519827" z3="6.22688808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83508036" y3="-0.52346428" z3="4.65072667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15474953" y3="-0.05810154" z3="3.90901946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77109383" y3="0.07225145" z3="4.62943999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15751962" y3="-1.95794896" z3="4.23308834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79167092" y3="-2.40877675" z3="5.01661156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2243274" y3="-2.55365955" z3="4.22664815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86556399" y3="-2.09682221" z3="2.8818838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.81641583" y3="-1.52990177" z3="2.91078526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14675468" y3="-3.15659433" z3="2.7315189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.04239476" y3="-1.63202964" z3="1.68030808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07421727" y3="-2.16419602" z3="1.63892562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.5726526" y3="-1.82030112" z3="0.72861142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.82263594" y3="-0.55172675" z3="1.73230706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.06753779" y3="-2.96737485" z3="7.54920738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.0488779" y3="-0.89569095" z3="7.18300209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05822515" y3="-0.47290602" z3="7.26756854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.00018319" y3="-2.63439062" z3="8.43091975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55393107" y3="2.70581643" z3="10.18948946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.32194395" y3="3.49062489" z3="10.057784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6676885" y3="2.96297462" z3="9.59055136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.26128097" y3="2.69916174" z3="11.25631888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.07314128" y3="1.33519259" z3="9.75681828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.97807744" y3="1.08379526" z3="10.34267566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.38756942" y3="1.3795163" z3="8.69949097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05456842" y3="0.20551154" z3="9.9061252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.55564688" y3="-0.77248996" z3="9.85448764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.57918718" y3="0.27151843" z3="10.90981583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.07317231" y3="0.22127906" z3="8.87423269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50169446" y3="1.26898905" z3="8.38654855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.73482381" y3="-0.6792399" z3="8.93655474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4204,-3.1251,11.4223;-2.6657,-2.1106,11.0671;-2.0213,-3.0375,12.4493;-3.3647,-3.6999,11.4735;-1.4202,-3.8025,10.4882;-1.2071,-4.8266,10.8529;-.4587,-3.2588,10.4905;-1.8935,-3.8932,9.0377;-2.9011,-4.3533,9.001;-1.1902,-4.5179,8.4627;-.8994,-2.2144,7.6582;-.1987,-.4118,6.0469;.7472,-.9853,6.0536;.0836,.6452,6.2269;-.8351,-.5235,4.6507;-.1547,-.0581,3.909;-1.7711,.0723,4.6294;-1.1575,-1.9579,4.2331;-1.7917,-2.4088,5.0166;-.2243,-2.5537,4.2266;-1.8656,-2.0968,2.8819;-2.8164,-1.5299,2.9108;-2.1468,-3.1566,2.7315;-1.0424,-1.632,1.6803;-.0742,-2.1642,1.6389;-1.5727,-1.8203,.7286;-.8226,-.5517,1.7323;.0675,-2.9674,7.5492;-1.0489,-.8957,7.183;-2.0582,-.4729,7.2676;-2.0002,-2.6344,8.4309;-1.5539,2.7058,10.1895;-2.3219,3.4906,10.0578;-.6677,2.963,9.5906;-1.2613,2.6992,11.2563;-2.0731,1.3352,9.7568;-2.9781,1.0838,10.3427;-2.3876,1.3795,8.6995;-1.0546,.2055,9.9061;-1.5556,-.7725,9.8545;-.5792,.2715,10.9098;.0732,.2213,8.8742;.5017,1.269,8.3865;.7348,-.6792,8.9366;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604834083525</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">0.001019622632 0.000211684249 0.026146566926 0.008704767243</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005884505 -0.000313867 0.000062992 0.000170073 0.000230718 0.000326236 0.000616494 0.000797167 0.001047905 0.001326424 0.001542732 0.001763112 0.002493588 0.003115164 0.003355347 0.004158786 0.004577905 0.006033119 0.006690961 0.007329852 0.010194670 0.010762278 0.011322701 0.015002194 0.016749051 0.021346978 0.024781920 0.025986912 0.029272734 0.032127485 0.032441383 0.034134171 0.035345062 0.039513425 0.044782923 0.046282110 0.046475197 0.047263229 0.049062597 0.050799585 0.051949555 0.052607882 0.055132023 0.058183693 0.059181501 0.059886841 0.064852905 0.066691122 0.067427610 0.071636330 0.074489532 0.075492036 0.076778294 0.078937793 0.080143892 0.083927887 0.086617409 0.098658292 0.099766595 0.100503049 0.104758880 0.107366125 0.110214688 0.112497215 0.115649234 0.116132372 0.130374601 0.134751332 0.137920318 0.138763045 0.143496525 0.159443330 0.166362347 0.170332724 0.171765450 0.176896718 0.186611357 0.189709777 0.196759105 0.203561367 0.209683752 0.211648566 0.227277751 0.247321387 0.256812288 0.292026247 0.305982975 0.345383652 0.373086102 0.417079953 0.425231518 0.464943859 0.498688870 0.532343365 0.589209886 0.607447170 0.632848015 0.645460032 0.739736077 0.744233016 0.748871851 0.750040635 0.772721097 0.776977045 0.780624217 0.782494898 0.795923098 0.797933619 0.803822993 0.807978199 0.815343754 0.818591902 0.852662865 0.856844656 0.857223772 0.863115124 0.889648832 0.892879407 0.903455558 0.904718818 0.906732646 0.917874897 0.931369230 0.966375964 1.442844914 1.571855726</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="-2.40251906" y3="-3.1332708" z3="11.42760892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64197317" y3="-2.11496805" z3="11.07974415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.99667799" y3="-3.05416147" z3="12.45226936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.35043225" y3="-3.70115921" z3="11.48153954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.41349059" y3="-3.81287541" z3="10.48419963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20387215" y3="-4.8394694" z3="10.84355942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.44912883" y3="-3.2749614" z3="10.48138747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.89737346" y3="-3.89633747" z3="9.03734474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90730509" y3="-4.35076421" z3="9.00634854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.20187725" y3="-4.52340022" z3="8.45619778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.90181219" y3="-2.21682531" z3="7.66016014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.1994262" y3="-0.41379103" z3="6.05032092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74579616" y3="-0.98814379" z3="6.05693838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08378911" y3="0.6427873" z3="6.23124521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83530659" y3="-0.52371392" z3="4.65386747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1539868" y3="-0.05889837" z3="3.91285942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77049792" y3="0.07329131" z3="4.63234663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15919482" y3="-1.95756667" z3="4.23526743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79499601" y3="-2.40794846" z3="5.01775994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22672083" y3="-2.55450726" z3="4.22987001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86555485" y3="-2.09512405" z3="2.8830902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.81699318" y3="-1.52858626" z3="2.91147624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14599494" y3="-3.15512853" z3="2.73132455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.04085292" y3="-1.6284414" z3="1.68286868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.07130735" y3="-2.15903357" z3="1.64278617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.56928459" y3="-1.81741276" z3="0.73035968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.82308701" y3="-0.54744833" z3="1.73549818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.06398193" y3="-2.97104459" z3="7.54987446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.0504679" y3="-0.89776243" z3="7.18550227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.05972195" y3="-0.4746816" z3="7.26960647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.00201456" y3="-2.63557403" z3="8.43428468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55100633" y3="2.71374019" z3="10.18374468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.308915" y3="3.50740818" z3="10.03580888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.64924556" y3="2.96160165" z3="9.59991404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.27813358" y3="2.70322834" z3="11.25778654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.0779047" y3="1.34802693" z3="9.74271386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.9939207" y3="1.10301696" z3="10.31652909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3779779" y3="1.39741134" z3="8.6799105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.06930352" y3="0.2102761" z3="9.9038135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.57720662" y3="-0.76416643" z3="9.84909199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.60195556" y3="0.27394626" z3="10.91165625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.0670848" y3="0.21701189" z3="8.88057728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50424596" y3="1.26103202" z3="8.39273539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.72418018" y3="-0.6862247" z3="8.95058417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4025,-3.1333,11.4276;-2.642,-2.115,11.0797;-1.9967,-3.0542,12.4523;-3.3504,-3.7012,11.4815;-1.4135,-3.8129,10.4842;-1.2039,-4.8395,10.8436;-.4491,-3.275,10.4814;-1.8974,-3.8963,9.0373;-2.9073,-4.3508,9.0063;-1.2019,-4.5234,8.4562;-.9018,-2.2168,7.6602;-.1994,-.4138,6.0503;.7458,-.9881,6.0569;.0838,.6428,6.2312;-.8353,-.5237,4.6539;-.154,-.0589,3.9129;-1.7705,.0733,4.6323;-1.1592,-1.9576,4.2353;-1.795,-2.4079,5.0178;-.2267,-2.5545,4.2299;-1.8656,-2.0951,2.8831;-2.817,-1.5286,2.9115;-2.146,-3.1551,2.7313;-1.0409,-1.6284,1.6829;-.0713,-2.159,1.6428;-1.5693,-1.8174,.7304;-.8231,-.5474,1.7355;.064,-2.971,7.5499;-1.0505,-.8978,7.1855;-2.0597,-.4747,7.2696;-2.002,-2.6356,8.4343;-1.551,2.7137,10.1837;-2.3089,3.5074,10.0358;-.6492,2.9616,9.5999;-1.2781,2.7032,11.2578;-2.0779,1.348,9.7427;-2.9939,1.103,10.3165;-2.378,1.3974,8.6799;-1.0693,.2103,9.9038;-1.5772,-.7642,9.8491;-.602,.2739,10.9117;.0671,.217,8.8806;.5042,1.261,8.3927;.7242,-.6862,8.9506;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604840743569</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">0.001262347771 0.000284066878 0.029399947634 0.008709290725</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005888470 -0.000393717 0.000065768 0.000173789 0.000231238 0.000325806 0.000627775 0.000798005 0.001077475 0.001446394 0.001572342 0.001837082 0.002509074 0.003171078 0.003355994 0.004164417 0.004590027 0.006033543 0.006691607 0.007330180 0.010204145 0.010762890 0.011336680 0.015002187 0.016749536 0.021347197 0.024781895 0.025986884 0.029272765 0.032127493 0.032442545 0.034134189 0.035345667 0.039513653 0.044783167 0.046282250 0.046475215 0.047263371 0.049063059 0.050801587 0.051949594 0.052607925 0.055132935 0.058185739 0.059179062 0.059888109 0.064853027 0.066693033 0.067427629 0.071637836 0.074493154 0.075492112 0.076777173 0.078938306 0.080149958 0.083954884 0.086619424 0.098659678 0.099766626 0.100508595 0.104758893 0.107366112 0.110214609 0.112497711 0.115649738 0.116131946 0.130374514 0.134751155 0.137924058 0.138786119 0.143496439 0.159443329 0.166362431 0.170332683 0.171768289 0.176895707 0.186647745 0.189713213 0.196764483 0.203684487 0.209694745 0.211709362 0.227317702 0.247434789 0.256981175 0.292030877 0.305997483 0.345383465 0.373304228 0.417084102 0.425231402 0.464945175 0.498756530 0.532344302 0.589209882 0.607447295 0.632850821 0.645460010 0.739740713 0.744235449 0.748873157 0.750096685 0.772726689 0.777126377 0.780624917 0.782495301 0.795923318 0.797958059 0.803823140 0.807992408 0.815343784 0.818592296 0.852669975 0.856860464 0.857230706 0.863115207 0.889715739 0.892883247 0.903455631 0.904741473 0.906734520 0.917877044 0.931369177 0.966376069 1.442843730 1.571855472</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="-2.38255742" y3="-3.14247912" z3="11.43554211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.61586385" y3="-2.11961653" z3="11.09666891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.96727804" y3="-3.07398385" z3="12.4575377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33527332" y3="-3.702257" z3="11.49368525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.40707276" y3="-3.82462447" z3="10.47931355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20092987" y3="-4.85418315" z3="10.83247425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.43885219" y3="-3.29335016" z3="10.4691556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.90552942" y3="-3.89922262" z3="9.03649749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91944995" y3="-4.34589263" z3="9.01367023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.22015853" y3="-4.52997236" z3="8.44675896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.90691278" y3="-2.21944562" z3="7.66223869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.19980468" y3="-0.41650356" z3="6.05430875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74462412" y3="-0.99218697" z3="6.06236928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08470473" y3="0.63948448" z3="6.23709593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83302265" y3="-0.52402744" z3="4.65638434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1500898" y3="-0.05864992" z3="3.91707492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76787583" y3="0.07355685" z3="4.63412096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15724033" y3="-1.9572369" z3="4.23558055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79354907" y3="-2.40841898" z3="5.01728145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22500941" y3="-2.55466044" z3="4.22973985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86314087" y3="-2.09238797" z3="2.88297257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.81360711" y3="-1.52459751" z3="2.91147877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14498056" y3="-3.15163972" z3="2.7300183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0374466" y3="-1.6256935" z3="1.68375666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06925363" y3="-2.15805823" z3="1.64358044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.56574105" y3="-1.81227122" z3="0.73068187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.81762322" y3="-0.54548529" z3="1.73783037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.05747074" y3="-2.97556372" z3="7.55161629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05425083" y3="-0.90077471" z3="7.18679206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.06301039" y3="-0.47633867" z3="7.26963458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.0069616" y3="-2.63599081" z3="8.43805056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54891105" y3="2.72441136" z3="10.17377634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.30364958" y3="3.51978202" z3="10.03295199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.65243861" y3="2.96896869" z3="9.58596825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.26945424" y3="2.7140487" z3="11.2437749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.0828687" y3="1.3613735" z3="9.73435595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.00094984" y3="1.12488305" z3="10.30603872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37983827" y3="1.40948469" z3="8.67190574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.08496498" y3="0.21549823" z3="9.90160428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.60105324" y3="-0.75491213" z3="9.8412981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.62537611" y3="0.27393376" z3="10.913653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.05978261" y3="0.21377385" z3="8.88808615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50597811" y3="1.25368929" z3="8.40001608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.71106833" y3="-0.69307594" z3="8.96503212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3826,-3.1425,11.4355;-2.6159,-2.1196,11.0967;-1.9673,-3.074,12.4575;-3.3353,-3.7023,11.4937;-1.4071,-3.8246,10.4793;-1.2009,-4.8542,10.8325;-.4389,-3.2934,10.4692;-1.9055,-3.8992,9.0365;-2.9194,-4.3459,9.0137;-1.2202,-4.53,8.4468;-.9069,-2.2194,7.6622;-.1998,-.4165,6.0543;.7446,-.9922,6.0624;.0847,.6395,6.2371;-.833,-.524,4.6564;-.1501,-.0586,3.9171;-1.7679,.0736,4.6341;-1.1572,-1.9572,4.2356;-1.7935,-2.4084,5.0173;-.225,-2.5547,4.2297;-1.8631,-2.0924,2.883;-2.8136,-1.5246,2.9115;-2.145,-3.1516,2.73;-1.0374,-1.6257,1.6838;-.0693,-2.1581,1.6436;-1.5657,-1.8123,.7307;-.8176,-.5455,1.7378;.0575,-2.9756,7.5516;-1.0543,-.9008,7.1868;-2.063,-.4763,7.2696;-2.007,-2.636,8.4381;-1.5489,2.7244,10.1738;-2.3036,3.5198,10.033;-.6524,2.969,9.586;-1.2695,2.714,11.2438;-2.0829,1.3614,9.7344;-3.0009,1.1249,10.306;-2.3798,1.4095,8.6719;-1.085,.2155,9.9016;-1.6011,-.7549,9.8413;-.6254,.2739,10.9137;.0598,.2138,8.8881;.506,1.2537,8.4;.7111,-.6931,8.965;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604850669817</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">0.001670059518 0.000292334528 0.030507344411 0.008708958646</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005887609 -0.000458072 0.000065935 0.000174472 0.000233172 0.000328270 0.000627661 0.000798632 0.001077401 0.001465561 0.001601927 0.001945769 0.002540308 0.003342152 0.003396083 0.004173578 0.004599952 0.006033906 0.006691548 0.007331076 0.010213633 0.010762643 0.011385585 0.015002289 0.016749568 0.021347082 0.024781854 0.025987413 0.029272755 0.032127661 0.032445884 0.034134226 0.035345654 0.039513877 0.044783137 0.046283338 0.046475224 0.047263446 0.049064738 0.050806022 0.051949704 0.052607781 0.055132841 0.058188639 0.059177589 0.059887171 0.064849498 0.066692837 0.067427940 0.071638909 0.074497703 0.075492150 0.076778276 0.078938031 0.080148237 0.083965932 0.086620984 0.098659841 0.099766641 0.100514083 0.104758950 0.107366223 0.110214763 0.112497777 0.115651925 0.116132134 0.130374605 0.134751075 0.137928000 0.138797601 0.143496414 0.159443696 0.166396239 0.170332841 0.171769865 0.176894807 0.186723144 0.189718189 0.196769955 0.203796300 0.209692332 0.211756041 0.227332784 0.247447168 0.257091612 0.292029959 0.306004390 0.345382682 0.373709664 0.417087181 0.425231700 0.464946019 0.498948369 0.532344447 0.589210661 0.607448786 0.632855094 0.645459956 0.739750776 0.744242465 0.748876643 0.750209932 0.772730576 0.777247543 0.780624868 0.782495351 0.795923454 0.797970599 0.803823127 0.808018277 0.815345596 0.818597139 0.852671425 0.856874750 0.857237856 0.863115511 0.889811864 0.892892415 0.903455817 0.904775676 0.906736602 0.917876902 0.931369202 0.966376127 1.442845769 1.571855896</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="-2.36157572" y3="-3.14966955" z3="11.44290065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.58888067" y3="-2.12339401" z3="11.11092527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9367707" y3="-3.08951889" z3="12.46143949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.31854203" y3="-3.70166508" z3="11.50706049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.40047017" y3="-3.83525039" z3="10.47474078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19815696" y3="-4.86745518" z3="10.82230077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.42859689" y3="-3.31087685" z3="10.45658145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91359278" y3="-3.90177694" z3="9.03661354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93049186" y3="-4.34182099" z3="9.02218517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.23789083" y3="-4.53519607" z3="8.4387883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.91358056" y3="-2.22138015" z3="7.66514813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20246138" y3="-0.41931844" z3="6.05810471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74106886" y3="-0.99640702" z3="6.06803712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08339272" y3="0.63608382" z3="6.24224734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83215654" y3="-0.52455967" z3="4.65830425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.14669831" y3="-0.05917368" z3="3.92132438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76622579" y3="0.07415369" z3="4.63410524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15692854" y3="-1.95688176" z3="4.23503357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79443867" y3="-2.40854482" z3="5.01539258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22516833" y3="-2.5549128" z3="4.2294833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86136083" y3="-2.08981985" z3="2.88137429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.81132041" y3="-1.5211097" z3="2.9094994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14414614" y3="-3.14865482" z3="2.72672133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.03382207" y3="-1.62253739" z3="1.68357361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06632528" y3="-2.15633462" z3="1.64318457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.56168406" y3="-1.80680784" z3="0.7297795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.81237038" y3="-0.54265146" z3="1.73969976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.05010732" y3="-2.9786091" z3="7.55483834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.0601627" y3="-0.90337267" z3="7.18815047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.06844719" y3="-0.47762098" z3="7.26985354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.01326899" y3="-2.6364996" z3="8.44215068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54814236" y3="2.73159951" z3="10.16687818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.29324317" y3="3.5355488" z3="10.00684606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.63534726" y3="2.96465954" z3="9.59317129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.28865974" y3="2.72099575" z3="11.24442709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08799704" y3="1.37156265" z3="9.72493912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.01316361" y3="1.14165163" z3="10.28905494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37476749" y3="1.41996133" z3="8.65893782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.09702708" y3="0.22159304" z3="9.90207732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.61518204" y3="-0.74643762" z3="9.84288575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.64300369" y3="0.28246117" z3="10.91540296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.05314036" y3="0.21069975" z3="8.89518791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50742889" y3="1.24642977" z3="8.40630858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.69856834" y3="-0.69975518" z3="8.97671377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3616,-3.1497,11.4429;-2.5889,-2.1234,11.1109;-1.9368,-3.0895,12.4614;-3.3185,-3.7017,11.5071;-1.4005,-3.8353,10.4747;-1.1982,-4.8675,10.8223;-.4286,-3.3109,10.4566;-1.9136,-3.9018,9.0366;-2.9305,-4.3418,9.0222;-1.2379,-4.5352,8.4388;-.9136,-2.2214,7.6651;-.2025,-.4193,6.0581;.7411,-.9964,6.068;.0834,.6361,6.2422;-.8322,-.5246,4.6583;-.1467,-.0592,3.9213;-1.7662,.0742,4.6341;-1.1569,-1.9569,4.235;-1.7944,-2.4085,5.0154;-.2252,-2.5549,4.2295;-1.8614,-2.0898,2.8814;-2.8113,-1.5211,2.9095;-2.1441,-3.1487,2.7267;-1.0338,-1.6225,1.6836;-.0663,-2.1563,1.6432;-1.5617,-1.8068,.7298;-.8124,-.5427,1.7397;.0501,-2.9786,7.5548;-1.0602,-.9034,7.1882;-2.0684,-.4776,7.2699;-2.0133,-2.6365,8.4422;-1.5481,2.7316,10.1669;-2.2932,3.5355,10.0068;-.6353,2.9647,9.5932;-1.2887,2.721,11.2444;-2.088,1.3716,9.7249;-3.0132,1.1417,10.2891;-2.3748,1.42,8.6589;-1.097,.2216,9.9021;-1.6152,-.7464,9.8429;-.643,.2825,10.9154;.0531,.2107,8.8952;.5074,1.2464,8.4063;.6986,-.6998,8.9767;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604861477282</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">0.001995893584 0.000371233162 0.028425535582 0.008703494886</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005911505 -0.000571710 0.000069679 0.000178004 0.000238126 0.000330268 0.000633647 0.000801627 0.001083401 0.001467105 0.001608244 0.001994039 0.002554331 0.003353106 0.003763367 0.004204590 0.004618621 0.006036749 0.006691285 0.007331213 0.010216497 0.010763969 0.011508395 0.015005496 0.016758607 0.021347154 0.024782152 0.025987719 0.029272812 0.032127942 0.032453036 0.034134509 0.035345734 0.039513887 0.044783125 0.046286315 0.046475257 0.047264086 0.049067567 0.050811550 0.051949647 0.052608033 0.055133190 0.058186869 0.059174371 0.059885464 0.064847908 0.066692924 0.067428558 0.071639363 0.074507421 0.075492278 0.076775991 0.078937544 0.080147241 0.083967137 0.086622152 0.098660419 0.099766636 0.100517163 0.104759305 0.107366916 0.110217233 0.112497788 0.115651188 0.116138154 0.130374488 0.134750834 0.137930525 0.138808273 0.143496904 0.159449044 0.166499602 0.170332979 0.171769808 0.176905481 0.186853619 0.189720201 0.196769567 0.203856398 0.209703721 0.211801015 0.227341029 0.247503236 0.257092358 0.292033699 0.306013724 0.345403864 0.374165030 0.417089561 0.425231448 0.464947013 0.499383690 0.532344532 0.589210693 0.607448668 0.632860475 0.645461118 0.739757751 0.744253731 0.748879232 0.750399552 0.772733267 0.777367688 0.780625006 0.782497090 0.795923523 0.797976434 0.803823203 0.808065965 0.815346102 0.818596980 0.852671454 0.856875886 0.857237738 0.863115673 0.889926808 0.892901041 0.903467670 0.904864637 0.906736748 0.917876896 0.931368897 0.966376287 1.442845368 1.571855473</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="-2.34227849" y3="-3.15751887" z3="11.4490249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.56170229" y3="-2.12652923" z3="11.1260333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.9100185" y3="-3.10849907" z3="12.46489662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30380618" y3="-3.70072747" z3="11.51589154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.39434932" y3="-3.84576838" z3="10.4703223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.1966641" y3="-4.88079472" z3="10.81212267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.41927128" y3="-3.32825166" z3="10.44632374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91917118" y3="-3.90377" z3="9.03648058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93894286" y3="-4.33668871" z3="9.02859364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25270147" y3="-4.54015473" z3="8.4317176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.9162874" y3="-2.22388985" z3="7.66692035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20149888" y3="-0.42137647" z3="6.06222055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.74108673" y3="-0.99987683" z3="6.07192956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08582907" y3="0.63342757" z3="6.24756694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.831162" y3="-0.52475953" z3="4.66249839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.14520995" y3="-0.05945647" z3="3.92611559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76458183" y3="0.07491993" z3="4.63862222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15706049" y3="-1.95636676" z3="4.23772523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79585678" y3="-2.40819606" z3="5.01693687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22591249" y3="-2.55533708" z3="4.2326272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.86021368" y3="-2.08747583" z3="2.88321334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.81028633" y3="-1.51882736" z3="2.91112864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14279537" y3="-3.14617357" z3="2.72698487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.03152494" y3="-1.61862747" z3="1.68673049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06357441" y3="-2.15183591" z3="1.64684902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.55829171" y3="-1.80240287" z3="0.73227241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.81076362" y3="-0.53860944" z3="1.74398288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.04465949" y3="-2.9839405" z3="7.55353722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.05974461" y3="-0.90444744" z3="7.19203707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.06772076" y3="-0.47773988" z3="7.27288568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.01522589" y3="-2.63611931" z3="8.44623492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54572949" y3="2.74070216" z3="10.15763798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.28764411" y3="3.54530726" z3="10.00433761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.63791427" y3="2.97265608" z3="9.58277977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.28249245" y3="2.72849671" z3="11.23177217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09215417" y3="1.38451558" z3="9.71173252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.02409756" y3="1.16234475" z3="10.26809524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37034812" y3="1.43568315" z3="8.6435203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11358483" y3="0.22420742" z3="9.89780292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.64360758" y3="-0.73913095" z3="9.8314015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.66854555" y3="0.27773825" z3="10.91714985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.04577148" y3="0.20424973" z3="8.90045533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50994826" y3="1.23680298" z3="8.41302658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.6870781" y3="-0.70837182" z3="8.99223473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3423,-3.1575,11.449;-2.5617,-2.1265,11.126;-1.91,-3.1085,12.4649;-3.3038,-3.7007,11.5159;-1.3943,-3.8458,10.4703;-1.1967,-4.8808,10.8121;-.4193,-3.3283,10.4463;-1.9192,-3.9038,9.0365;-2.9389,-4.3367,9.0286;-1.2527,-4.5402,8.4317;-.9163,-2.2239,7.6669;-.2015,-.4214,6.0622;.7411,-.9999,6.0719;.0858,.6334,6.2476;-.8312,-.5248,4.6625;-.1452,-.0595,3.9261;-1.7646,.0749,4.6386;-1.1571,-1.9564,4.2377;-1.7959,-2.4082,5.0169;-.2259,-2.5553,4.2326;-1.8602,-2.0875,2.8832;-2.8103,-1.5188,2.9111;-2.1428,-3.1462,2.727;-1.0315,-1.6186,1.6867;-.0636,-2.1518,1.6468;-1.5583,-1.8024,.7323;-.8108,-.5386,1.744;.0447,-2.9839,7.5535;-1.0597,-.9044,7.192;-2.0677,-.4777,7.2729;-2.0152,-2.6361,8.4462;-1.5457,2.7407,10.1576;-2.2876,3.5453,10.0043;-.6379,2.9727,9.5828;-1.2825,2.7285,11.2318;-2.0922,1.3845,9.7117;-3.0241,1.1623,10.2681;-2.3703,1.4357,8.6435;-1.1136,.2242,9.8978;-1.6436,-.7391,9.8314;-.6685,.2777,10.9171;.0458,.2042,8.9005;.5099,1.2368,8.413;.6871,-.7084,8.9922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604875180448</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">0.002399841465 0.000375849851 0.031605830008 0.008703087997</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005989079 -0.000621218 0.000074113 0.000187508 0.000244935 0.000331474 0.000643496 0.000806593 0.001089207 0.001478886 0.001611221 0.001996844 0.002556297 0.003354859 0.004012566 0.004359044 0.004672732 0.006041400 0.006693179 0.007331720 0.010216524 0.010769496 0.011721919 0.015023735 0.016800354 0.021348375 0.024782335 0.025988306 0.029272875 0.032128143 0.032468004 0.034134802 0.035346457 0.039513896 0.044783159 0.046292927 0.046475405 0.047264181 0.049069568 0.050813178 0.051949875 0.052608204 0.055133560 0.058187263 0.059171007 0.059882750 0.064862752 0.066695762 0.067428572 0.071641950 0.074514832 0.075492357 0.076774492 0.078939459 0.080155165 0.083966945 0.086622106 0.098660255 0.099766660 0.100518039 0.104759869 0.107367775 0.110223539 0.112497836 0.115651201 0.116150983 0.130374400 0.134750696 0.137931218 0.138807595 0.143497922 0.159461326 0.166743093 0.170333338 0.171770347 0.176925495 0.186983110 0.189721649 0.196769468 0.203884275 0.209700990 0.211826870 0.227343929 0.247487215 0.257089246 0.292033821 0.306013989 0.345415553 0.374698969 0.417089613 0.425231480 0.464946937 0.500134043 0.532344629 0.589210575 0.607448982 0.632899345 0.645461760 0.739764760 0.744265705 0.748880652 0.750626212 0.772733649 0.777386643 0.780625857 0.782498597 0.795924817 0.797976240 0.803823558 0.808132819 0.815347770 0.818598606 0.852672273 0.856875913 0.857238245 0.863115890 0.890031546 0.892906580 0.903481694 0.904961986 0.906739954 0.917877112 0.931368649 0.966376864 1.442867149 1.571858080</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="-2.32036357" y3="-3.16378638" z3="11.45609577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.53220286" y3="-2.12933666" z3="11.13984968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.87841267" y3="-3.12410768" z3="12.46843407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.28715153" y3="-3.69754287" z3="11.52924477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38801388" y3="-3.85687096" z3="10.46515809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19504754" y3="-4.89444463" z3="10.80194045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.40858492" y3="-3.34727736" z3="10.43190369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9286289" y3="-3.90676692" z3="9.03624364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95188421" y3="-4.33247694" z3="9.03810347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27263835" y3="-4.54633523" z3="8.42276781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92373218" y3="-2.22683937" z3="7.66885388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20379568" y3="-0.42508922" z3="6.06544806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73786372" y3="-1.00519347" z3="6.07760504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08508634" y3="0.62902048" z3="6.2529027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82884621" y3="-0.52528669" z3="4.66312563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1400259" y3="-0.05992698" z3="3.92922344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76152815" y3="0.07559012" z3="4.63745805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15559517" y3="-1.95610966" z3="4.23649357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79513562" y3="-2.40797195" z3="5.01504734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22492727" y3="-2.5558863" z3="4.2315059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85795973" y3="-2.08506486" z3="2.88152356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.80750036" y3="-1.51568163" z3="2.90954729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14127248" y3="-3.1432608" z3="2.72385557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.02800999" y3="-1.61530374" z3="1.68645775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.06054883" y3="-2.14915256" z3="1.64706639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.55387351" y3="-1.79736326" z3="0.73115351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.80647879" y3="-0.5356359" z3="1.74546101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.03688411" y3="-2.98821258" z3="7.55741369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.0679957" y3="-0.90991693" z3="7.19005617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.07498346" y3="-0.48105348" z3="7.27019246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.02266455" y3="-2.63739989" z3="8.44988613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54586593" y3="2.74846271" z3="10.15009131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.27832473" y3="3.56215719" z3="9.98099032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.62395669" y3="2.96870042" z3="9.58641652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.29807297" y3="2.7364999" z3="11.23000853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09813071" y3="1.39454236" z3="9.7048539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.03217175" y3="1.17893136" z3="10.25792443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37081858" y3="1.44278998" z3="8.63595364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.1259552" y3="0.23175838" z3="9.89855787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.65550041" y3="-0.72956882" z3="9.83215127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68724405" y3="0.2878788" z3="10.91902045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.04035529" y3="0.20422565" z3="8.91084944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51166357" y3="1.23115839" z3="8.42120969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.67362819" y3="-0.71346465" z3="9.0043269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.3204,-3.1638,11.4561;-2.5322,-2.1293,11.1398;-1.8784,-3.1241,12.4684;-3.2872,-3.6975,11.5292;-1.388,-3.8569,10.4652;-1.195,-4.8944,10.8019;-.4086,-3.3473,10.4319;-1.9286,-3.9068,9.0362;-2.9519,-4.3325,9.0381;-1.2726,-4.5463,8.4228;-.9237,-2.2268,7.6689;-.2038,-.4251,6.0654;.7379,-1.0052,6.0776;.0851,.629,6.2529;-.8288,-.5253,4.6631;-.14,-.0599,3.9292;-1.7615,.0756,4.6375;-1.1556,-1.9561,4.2365;-1.7951,-2.408,5.015;-.2249,-2.5559,4.2315;-1.858,-2.0851,2.8815;-2.8075,-1.5157,2.9095;-2.1413,-3.1433,2.7239;-1.028,-1.6153,1.6865;-.0605,-2.1492,1.6471;-1.5539,-1.7974,.7312;-.8065,-.5356,1.7455;.0369,-2.9882,7.5574;-1.068,-.9099,7.1901;-2.075,-.4811,7.2702;-2.0227,-2.6374,8.4499;-1.5459,2.7485,10.1501;-2.2783,3.5622,9.981;-.624,2.9687,9.5864;-1.2981,2.7365,11.23;-2.0981,1.3945,9.7049;-3.0322,1.1789,10.2579;-2.3708,1.4428,8.636;-1.126,.2318,9.8986;-1.6555,-.7296,9.8322;-.6872,.2879,10.919;.0404,.2042,8.9108;.5117,1.2312,8.4212;.6736,-.7135,9.0043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604892756166</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">0.002669706091 0.000383565626 0.030084020492 0.008700981377</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006078412 -0.000538970 0.000076294 0.000189363 0.000245733 0.000331736 0.000647394 0.000810224 0.001089823 0.001491122 0.001611288 0.001997695 0.002556242 0.003357158 0.004029691 0.004462871 0.004814843 0.006041688 0.006717194 0.007332633 0.010216408 0.010774918 0.011932726 0.015064594 0.016895180 0.021350297 0.024782819 0.025988257 0.029272861 0.032128396 0.032489827 0.034134820 0.035346994 0.039513883 0.044783285 0.046301855 0.046475960 0.047264285 0.049069340 0.050813408 0.051950082 0.052607994 0.055133812 0.058197021 0.059173491 0.059882094 0.064878099 0.066699570 0.067428271 0.071646973 0.074525453 0.075492405 0.076772626 0.078938307 0.080159019 0.083968120 0.086622349 0.098660086 0.099766700 0.100517821 0.104760808 0.107368422 0.110232123 0.112497914 0.115650317 0.116177187 0.130374288 0.134750421 0.137931002 0.138805748 0.143498391 0.159474117 0.166974453 0.170333726 0.171775956 0.176977244 0.187062484 0.189723904 0.196773070 0.203885302 0.209713655 0.211856374 0.227347360 0.247489770 0.257114116 0.292034647 0.306014982 0.345445297 0.374994162 0.417090096 0.425231347 0.464946898 0.501063759 0.532344667 0.589212275 0.607449132 0.633014622 0.645464915 0.739765902 0.744271116 0.748881655 0.750811145 0.772733644 0.777385101 0.780628794 0.782500342 0.795925346 0.797975763 0.803823906 0.808218285 0.815347873 0.818599002 0.852673800 0.856888004 0.857241961 0.863115881 0.890113957 0.892906457 0.903517938 0.905093647 0.906740673 0.917877129 0.931368352 0.966377203 1.442887958 1.571857441</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="-2.29919395" y3="-3.1705919" z3="11.46191782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50211884" y3="-2.1320601" z3="11.15316549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.84866825" y3="-3.14090094" z3="12.47065098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.27071768" y3="-3.6944821" z3="11.54021585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38227579" y3="-3.86805116" z3="10.4603344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19549928" y3="-4.90861736" z3="10.79149493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.39917095" y3="-3.36701282" z3="10.42030171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.93552328" y3="-3.90876267" z3="9.03649263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96115171" y3="-4.32729139" z3="9.04522823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.28929587" y3="-4.55078079" z3="8.41586618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.92792827" y3="-2.22850539" z3="7.67275107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20416476" y3="-0.4274694" z3="6.0705583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73639745" y3="-1.00915782" z3="6.0832673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08621934" y3="0.62602182" z3="6.25891623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82796565" y3="-0.52614956" z3="4.66775236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.13751683" y3="-0.06089435" z3="3.93541921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75981243" y3="0.07592604" z3="4.64093961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15552459" y3="-1.95603389" z3="4.23809735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79642534" y3="-2.40902582" z3="5.01499091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22536768" y3="-2.55658309" z3="4.23277936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85664976" y3="-2.08216278" z3="2.88197815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.80570481" y3="-1.51188641" z3="2.90987583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.14094145" y3="-3.13988756" z3="2.72238135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.02536711" y3="-1.61166006" z3="1.68799063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05853323" y3="-2.14673546" z3="1.64796619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.55114638" y3="-1.79168274" z3="0.73223835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.80254792" y3="-0.53229511" z3="1.74853234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.03035315" y3="-2.9919741" z3="7.55879365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.06819692" y3="-0.90934761" z3="7.19626666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.07529731" y3="-0.48011456" z3="7.2742827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.02629646" y3="-2.63671605" z3="8.45459097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54500206" y3="2.75667186" z3="10.14240236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.27452352" y3="3.56966937" z3="9.97387127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.62461145" y3="2.97576442" z3="9.58175976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.30025158" y3="2.74442371" z3="11.22150237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10112542" y3="1.40620451" z3="9.69160115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.04588263" y3="1.19780936" z3="10.23309899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3606425" y3="1.45808475" z3="8.6179603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.13973365" y3="0.23481114" z3="9.89635315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.67932907" y3="-0.72255558" z3="9.82706209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.70802214" y3="0.28796606" z3="10.92062557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.03175016" y3="0.19653601" z3="8.91453765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5131319" y3="1.22115601" z3="8.42718763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.66191272" y3="-0.72226917" z3="9.01837381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.2992,-3.1706,11.4619;-2.5021,-2.1321,11.1532;-1.8487,-3.1409,12.4707;-3.2707,-3.6945,11.5402;-1.3823,-3.8681,10.4603;-1.1955,-4.9086,10.7915;-.3992,-3.367,10.4203;-1.9355,-3.9088,9.0365;-2.9612,-4.3273,9.0452;-1.2893,-4.5508,8.4159;-.9279,-2.2285,7.6728;-.2042,-.4275,6.0706;.7364,-1.0092,6.0833;.0862,.626,6.2589;-.828,-.5261,4.6678;-.1375,-.0609,3.9354;-1.7598,.0759,4.6409;-1.1555,-1.956,4.2381;-1.7964,-2.409,5.015;-.2254,-2.5566,4.2328;-1.8566,-2.0822,2.882;-2.8057,-1.5119,2.9099;-2.1409,-3.1399,2.7224;-1.0254,-1.6117,1.688;-.0585,-2.1467,1.648;-1.5511,-1.7917,.7322;-.8025,-.5323,1.7485;.0304,-2.992,7.5588;-1.0682,-.9093,7.1963;-2.0753,-.4801,7.2743;-2.0263,-2.6367,8.4546;-1.545,2.7567,10.1424;-2.2745,3.5697,9.9739;-.6246,2.9758,9.5818;-1.3003,2.7444,11.2215;-2.1011,1.4062,9.6916;-3.0459,1.1978,10.2331;-2.3606,1.4581,8.618;-1.1397,.2348,9.8964;-1.6793,-.7226,9.8271;-.708,.288,10.9206;.0318,.1965,8.9145;.5131,1.2212,8.4272;.6619,-.7223,9.0184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604912902129</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">0.002495745407 0.000362803955 0.031246592543 0.008700765789</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006115671 -0.000557921 0.000076434 0.000189274 0.000245709 0.000331735 0.000647812 0.000811463 0.001089972 0.001491867 0.001615218 0.002013362 0.002557288 0.003358299 0.004033693 0.004481184 0.004986272 0.006043838 0.006785411 0.007335603 0.010215901 0.010781469 0.012042095 0.015117441 0.017059365 0.021353555 0.024782596 0.025988213 0.029273137 0.032128762 0.032520555 0.034134766 0.035346908 0.039513999 0.044785721 0.046315701 0.046478346 0.047264363 0.049073695 0.050832906 0.051950041 0.052608696 0.055133733 0.058197369 0.059169799 0.059878935 0.064901430 0.066701189 0.067428322 0.071661040 0.074530391 0.075492681 0.076770675 0.078937702 0.080160176 0.083968963 0.086624094 0.098660930 0.099766694 0.100519347 0.104760793 0.107368596 0.110236295 0.112497943 0.115650849 0.116205429 0.130374190 0.134750105 0.137930856 0.138805518 0.143498353 0.159479899 0.167189431 0.170333969 0.171775860 0.177013867 0.187064229 0.189727752 0.196772517 0.203884149 0.209709565 0.211877089 0.227349581 0.247482429 0.257115060 0.292036070 0.306015497 0.345443747 0.375095880 0.417090032 0.425231237 0.464947304 0.501889872 0.532344826 0.589212913 0.607449174 0.633344202 0.645467708 0.739765897 0.744271463 0.748881935 0.750874674 0.772734288 0.777446994 0.780632018 0.782500198 0.795927461 0.797978645 0.803824101 0.808306451 0.815348593 0.818599185 0.852675327 0.856903721 0.857245918 0.863115924 0.890119717 0.892909389 0.903520251 0.905158243 0.906748426 0.917880713 0.931368259 0.966377553 1.443005321 1.571859182</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="-2.27739241" y3="-3.1767429" z3="11.46766716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47087225" y3="-2.13425096" z3="11.1662082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.81910928" y3="-3.15809682" z3="12.47316834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2542039" y3="-3.69006693" z3="11.5503121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37591348" y3="-3.8789791" z3="10.45539965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19527751" y3="-4.92208706" z3="10.78180321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.38872043" y3="-3.3864676" z3="10.40718098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.94296704" y3="-3.91089042" z3="9.03656851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.9719599" y3="-4.32180428" z3="9.05427785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.30739617" y3="-4.55616582" z3="8.40777148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93280213" y3="-2.23172014" z3="7.67325877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20418668" y3="-0.43060473" z3="6.07340718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73534276" y3="-1.01397772" z3="6.08715539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08797685" y3="0.62217013" z3="6.26357971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82588302" y3="-0.52623379" z3="4.66941532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.13432663" y3="-0.06100492" z3="3.9382083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75705161" y3="0.07688027" z3="4.64279225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15477933" y3="-1.95537725" z3="4.23900976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79650536" y3="-2.40772456" z3="5.01540088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2253229" y3="-2.55697057" z3="4.2343147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85507717" y3="-2.07986959" z3="2.88256781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.80395029" y3="-1.50928415" z3="2.91053772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13954447" y3="-3.1373067" z3="2.72164732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.02253124" y3="-1.6080287" z3="1.69005417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05570063" y3="-2.14316045" z3="1.65055064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.54724445" y3="-1.78668778" z3="0.73348538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.79952746" y3="-0.52878516" z3="1.75246817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.02371317" y3="-2.99792867" z3="7.55869519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07300959" y3="-0.91449221" z3="7.19457788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.07881069" y3="-0.48258007" z3="7.27304876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.03045796" y3="-2.63700195" z3="8.45892293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54456841" y3="2.764646" z3="10.13317169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.26367788" y3="3.58779526" z3="9.95201584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6121439" y3="2.97173051" z3="9.58237857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.31209864" y3="2.75209133" z3="11.21607022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.1083415" y3="1.41696138" z3="9.68298234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.05151218" y3="1.21489764" z3="10.2236757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.36605393" y3="1.46572579" z3="8.61120299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.15562055" y3="0.24081085" z3="9.89360162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.69918784" y3="-0.7133713" z3="9.81896266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.73271103" y3="0.29069158" z3="10.92226456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.02651582" y3="0.19588871" z3="8.92443822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51566071" y3="1.21460232" z3="8.43531182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.64886876" y3="-0.72784214" z3="9.03284094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.2774,-3.1767,11.4677;-2.4709,-2.1343,11.1662;-1.8191,-3.1581,12.4732;-3.2542,-3.6901,11.5503;-1.3759,-3.879,10.4554;-1.1953,-4.9221,10.7818;-.3887,-3.3865,10.4072;-1.943,-3.9109,9.0366;-2.972,-4.3218,9.0543;-1.3074,-4.5562,8.4078;-.9328,-2.2317,7.6733;-.2042,-.4306,6.0734;.7353,-1.014,6.0872;.088,.6222,6.2636;-.8259,-.5262,4.6694;-.1343,-.061,3.9382;-1.7571,.0769,4.6428;-1.1548,-1.9554,4.239;-1.7965,-2.4077,5.0154;-.2253,-2.557,4.2343;-1.8551,-2.0799,2.8826;-2.804,-1.5093,2.9105;-2.1395,-3.1373,2.7216;-1.0225,-1.608,1.6901;-.0557,-2.1432,1.6506;-1.5472,-1.7867,.7335;-.7995,-.5288,1.7525;.0237,-2.9979,7.5587;-1.073,-.9145,7.1946;-2.0788,-.4826,7.273;-2.0305,-2.637,8.4589;-1.5446,2.7646,10.1332;-2.2637,3.5878,9.952;-.6121,2.9717,9.5824;-1.3121,2.7521,11.2161;-2.1083,1.417,9.683;-3.0515,1.2149,10.2237;-2.3661,1.4657,8.6112;-1.1556,.2408,9.8936;-1.6992,-.7134,9.819;-.7327,.2907,10.9223;.0265,.1959,8.9244;.5157,1.2146,8.4353;.6489,-.7278,9.0328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604931747590</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">0.002864488362 0.000435494599 0.033274055852 0.008702170400</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006115846 -0.000802233 0.000078576 0.000199166 0.000256644 0.000332610 0.000649827 0.000811309 0.001090161 0.001494484 0.001637138 0.002041804 0.002558631 0.003358424 0.004087903 0.004481591 0.005193233 0.006067302 0.006909599 0.007342960 0.010216134 0.010786284 0.012048720 0.015153012 0.017341651 0.021357600 0.024782980 0.025988206 0.029275472 0.032129468 0.032567954 0.034134770 0.035346825 0.039514357 0.044791567 0.046335242 0.046486710 0.047265785 0.049107363 0.050912874 0.051950201 0.052612173 0.055135083 0.058198909 0.059169050 0.059876705 0.064904754 0.066700691 0.067428471 0.071677518 0.074539908 0.075492792 0.076767476 0.078937667 0.080157614 0.083967697 0.086625306 0.098660704 0.099766760 0.100524578 0.104760827 0.107368772 0.110236467 0.112497945 0.115652083 0.116245235 0.130374294 0.134750090 0.137931008 0.138805540 0.143498244 0.159483281 0.167373031 0.170334295 0.171776053 0.177060171 0.187084932 0.189732780 0.196771914 0.203884829 0.209712966 0.211917071 0.227354445 0.247479019 0.257108086 0.292035018 0.306015075 0.345443243 0.375104280 0.417090081 0.425234487 0.464947402 0.502811207 0.532348153 0.589217849 0.607449033 0.634105418 0.645479577 0.739766466 0.744271458 0.748881999 0.750897001 0.772734511 0.777498019 0.780634950 0.782500024 0.795927411 0.797985605 0.803824093 0.808439064 0.815351115 0.818603058 0.852676168 0.856918706 0.857247338 0.863115832 0.890129221 0.892920568 0.903521814 0.905222541 0.906752300 0.917882960 0.931368382 0.966377600 1.443044254 1.571858619</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="-2.25459041" y3="-3.18158402" z3="11.47327054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43866599" y3="-2.13606506" z3="11.17731379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.78583522" y3="-3.17155614" z3="12.47433907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23698475" y3="-3.68365721" z3="11.56423288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.37100648" y3="-3.89073377" z3="10.44932028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19752129" y3="-4.93662674" z3="10.77093657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.37906232" y3="-3.40836785" z3="10.3917536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.95325042" y3="-3.91374497" z3="9.03615352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98505757" y3="-4.31678568" z3="9.06273229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.32868796" y3="-4.56213583" z3="8.39953177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.93946488" y3="-2.23393115" z3="7.67777957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20591791" y3="-0.43421789" z3="6.07837807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73243179" y3="-1.01945988" z3="6.09395364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08791122" y3="0.61783265" z3="6.27010916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82385498" y3="-0.52740515" z3="4.67236878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.12893551" y3="-0.06261735" z3="3.9437824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75386243" y3="0.07750862" z3="4.64308311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15401689" y3="-1.95551017" z3="4.23893965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79713127" y3="-2.40848625" z3="5.01398055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22522973" y3="-2.55819377" z3="4.23400792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85316567" y3="-2.07715791" z3="2.88149309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.80137209" y3="-1.50550223" z3="2.90934096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13881016" y3="-3.13402808" z3="2.71883185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0191565" y3="-1.6048287" z3="1.69020976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05292642" y3="-2.1409948" z3="1.65081482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.54332789" y3="-1.78185791" z3="0.73302286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.79508396" y3="-0.5259305" z3="1.75386225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.0161192" y3="-3.00123355" z3="7.56419254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07737317" y3="-0.91622195" z3="7.19830563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.08327185" y3="-0.48397755" z3="7.27362451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.03759561" y3="-2.63766091" z3="8.46238493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54547114" y3="2.77157588" z3="10.12807487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.26272046" y3="3.59211361" z3="9.94685815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.6148732" y3="2.97872499" z3="9.58055075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.31693704" y3="2.75955786" z3="11.21077487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11054136" y3="1.4264777" z3="9.67251548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.06740817" y3="1.23132459" z3="10.19933438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35163538" y3="1.47872242" z3="8.59366158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.16542282" y3="0.24577757" z3="9.89531308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.71127302" y3="-0.70624438" z3="9.82339908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.74678922" y3="0.30023386" z3="10.92358716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.01829008" y3="0.19158012" z3="8.93029948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51404311" y3="1.20783294" z3="8.44223573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.63707394" y3="-0.73315814" z3="9.04371792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.2546,-3.1816,11.4733;-2.4387,-2.1361,11.1773;-1.7858,-3.1716,12.4743;-3.237,-3.6837,11.5642;-1.371,-3.8907,10.4493;-1.1975,-4.9366,10.7709;-.3791,-3.4084,10.3918;-1.9533,-3.9137,9.0362;-2.9851,-4.3168,9.0627;-1.3287,-4.5621,8.3995;-.9395,-2.2339,7.6778;-.2059,-.4342,6.0784;.7324,-1.0195,6.094;.0879,.6178,6.2701;-.8239,-.5274,4.6724;-.1289,-.0626,3.9438;-1.7539,.0775,4.6431;-1.154,-1.9555,4.2389;-1.7971,-2.4085,5.014;-.2252,-2.5582,4.234;-1.8532,-2.0772,2.8815;-2.8014,-1.5055,2.9093;-2.1388,-3.134,2.7188;-1.0192,-1.6048,1.6902;-.0529,-2.141,1.6508;-1.5433,-1.7819,.733;-.7951,-.5259,1.7539;.0161,-3.0012,7.5642;-1.0774,-.9162,7.1983;-2.0833,-.484,7.2736;-2.0376,-2.6377,8.4624;-1.5455,2.7716,10.1281;-2.2627,3.5921,9.9469;-.6149,2.9787,9.5806;-1.3169,2.7596,11.2108;-2.1105,1.4265,9.6725;-3.0674,1.2313,10.1993;-2.3516,1.4787,8.5937;-1.1654,.2458,9.8953;-1.7113,-.7062,9.8234;-.7468,.3002,10.9236;.0183,.1916,8.9303;.514,1.2078,8.4422;.6371,-.7332,9.0437;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604949373758</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">0.004003081837 0.000559547317 0.030868653644 0.008705241012</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006123233 -0.001165697 0.000083395 0.000213203 0.000286233 0.000337284 0.000658245 0.000811286 0.001090290 0.001504968 0.001663791 0.002071139 0.002559147 0.003358531 0.004147821 0.004481581 0.005436075 0.006134488 0.007037978 0.007359149 0.010219673 0.010792463 0.012068790 0.015162832 0.017808077 0.021364438 0.024786510 0.025989132 0.029280593 0.032130087 0.032639327 0.034135435 0.035346714 0.039515332 0.044795312 0.046363303 0.046509584 0.047271828 0.049202786 0.051124796 0.051951385 0.052619720 0.055139937 0.058197157 0.059166047 0.059876677 0.064903978 0.066700935 0.067427929 0.071701439 0.074547656 0.075493148 0.076765361 0.078936446 0.080160101 0.083973571 0.086625142 0.098661189 0.099767209 0.100537203 0.104761010 0.107369844 0.110237173 0.112497969 0.115663120 0.116285837 0.130374273 0.134749844 0.137931493 0.138809862 0.143498524 0.159483294 0.167620099 0.170334444 0.171778857 0.177071395 0.187283419 0.189738106 0.196781512 0.203882866 0.209711424 0.211974223 0.227361067 0.247464834 0.257168708 0.292038774 0.306016798 0.345453008 0.375113702 0.417090251 0.425236976 0.464949982 0.503870141 0.532356706 0.589219622 0.607449604 0.635615589 0.645499837 0.739766907 0.744271744 0.748882070 0.750897115 0.772734599 0.777542423 0.780635017 0.782501390 0.795928050 0.798049990 0.803824146 0.808604138 0.815351544 0.818605081 0.852676160 0.856920000 0.857248131 0.863116090 0.890291042 0.892927521 0.903541409 0.905258146 0.906773736 0.917888693 0.931367744 0.966380614 1.443041751 1.571863286</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="-2.23351493" y3="-3.18830366" z3="11.47735514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.40779734" y3="-2.13909551" z3="11.1879887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.75831927" y3="-3.18857113" z3="12.47488425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21970471" y3="-3.68035067" z3="11.57243318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36504072" y3="-3.90126788" z3="10.44481868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19822376" y3="-4.94958636" z3="10.76190371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.37042628" y3="-3.42715003" z3="10.38048518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.95854622" y3="-3.91507564" z3="9.03701687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99222623" y3="-4.31149907" z3="9.07066313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.34380626" y3="-4.56547434" z3="8.393548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.94288876" y3="-2.23563363" z3="7.67984914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20577168" y3="-0.436372" z3="6.08225893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.73154409" y3="-1.02310166" z3="6.09845733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08969525" y3="0.61505809" z3="6.27484573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82283722" y3="-0.52787995" z3="4.67601831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.12729032" y3="-0.06306837" z3="3.94837737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7522447" y3="0.07782743" z3="4.64694237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15384144" y3="-1.95520552" z3="4.24073992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79792168" y3="-2.40871336" z3="5.01462998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22559042" y3="-2.55867966" z3="4.23571247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85209281" y3="-2.07442525" z3="2.88259519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.79976204" y3="-1.50186005" z3="2.91048673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13866995" y3="-3.13078969" z3="2.71831371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0168942" y3="-1.6013829" z3="1.69238735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.05128169" y3="-2.13864869" z3="1.65258439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.54086038" y3="-1.77642111" z3="0.73471261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.79158346" y3="-0.52281126" z3="1.7576959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.01052376" y3="-3.00545115" z3="7.56397183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.07881289" y3="-0.91773943" z3="7.20084192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.08391864" y3="-0.48362586" z3="7.27636528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.03995413" y3="-2.63671175" z3="8.46778771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54563087" y3="2.78018538" z3="10.1180556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.25305949" y3="3.61072162" z3="9.92457166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.60247996" y3="2.97630926" z3="9.58117569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.32979594" y3="2.76700067" z3="11.2045409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11711371" y3="1.43813846" z3="9.66149693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.0699744" y3="1.24761936" z3="10.18790198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35774341" y3="1.48695885" z3="8.58628904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.18176544" y3="0.25082593" z3="9.89008234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73825271" y3="-0.69718613" z3="9.81077017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.77302909" y3="0.29803664" z3="10.92551955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.01300302" y3="0.18717283" z3="8.93684903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52116128" y3="1.19836066" z3="8.44892469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.62437796" y3="-0.74274617" z3="9.05952426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.2335,-3.1883,11.4774;-2.4078,-2.1391,11.188;-1.7583,-3.1886,12.4749;-3.2197,-3.6804,11.5724;-1.365,-3.9013,10.4448;-1.1982,-4.9496,10.7619;-.3704,-3.4272,10.3805;-1.9585,-3.9151,9.037;-2.9922,-4.3115,9.0707;-1.3438,-4.5655,8.3935;-.9429,-2.2356,7.6798;-.2058,-.4364,6.0823;.7315,-1.0231,6.0985;.0897,.6151,6.2748;-.8228,-.5279,4.676;-.1273,-.0631,3.9484;-1.7522,.0778,4.6469;-1.1538,-1.9552,4.2407;-1.7979,-2.4087,5.0146;-.2256,-2.5587,4.2357;-1.8521,-2.0744,2.8826;-2.7998,-1.5019,2.9105;-2.1387,-3.1308,2.7183;-1.0169,-1.6014,1.6924;-.0513,-2.1386,1.6526;-1.5409,-1.7764,.7347;-.7916,-.5228,1.7577;.0105,-3.0055,7.564;-1.0788,-.9177,7.2008;-2.0839,-.4836,7.2764;-2.04,-2.6367,8.4678;-1.5456,2.7802,10.1181;-2.2531,3.6107,9.9246;-.6025,2.9763,9.5812;-1.3298,2.767,11.2045;-2.1171,1.4381,9.6615;-3.07,1.2476,10.1879;-2.3577,1.487,8.5863;-1.1818,.2508,9.8901;-1.7383,-.6972,9.8108;-.773,.298,10.9255;.013,.1872,8.9368;.5212,1.1984,8.4489;.6244,-.7427,9.0595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604971889973</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">0.004129116635 0.000636531337 0.033809743597 0.008704411964</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006156978 -0.001323933 0.000086745 0.000220917 0.000317492 0.000359608 0.000672911 0.000812276 0.001091523 0.001516005 0.001689319 0.002081359 0.002559110 0.003359525 0.004157894 0.004481546 0.005610950 0.006230455 0.007053366 0.007369108 0.010218605 0.010796400 0.012201246 0.015161948 0.018464398 0.021376008 0.024794204 0.025991644 0.029288598 0.032130251 0.032703809 0.034139089 0.035347050 0.039515527 0.044794835 0.046386258 0.046543429 0.047277117 0.049338212 0.051465807 0.051955692 0.052631431 0.055141727 0.058202283 0.059173762 0.059873048 0.064900913 0.066703065 0.067429606 0.071710574 0.074561152 0.075496224 0.076761633 0.078935673 0.080171107 0.083998854 0.086629968 0.098660869 0.099768313 0.100566448 0.104760860 0.107371162 0.110237399 0.112498033 0.115673831 0.116321100 0.130374043 0.134749794 0.137931772 0.138812769 0.143500366 0.159483771 0.167838723 0.170335203 0.171783051 0.177074722 0.187675782 0.189743129 0.196784575 0.203883634 0.209706509 0.212043879 0.227371667 0.247502897 0.257302055 0.292036242 0.306016618 0.345458374 0.375223697 0.417090364 0.425237667 0.464958163 0.505113592 0.532373152 0.589221512 0.607449839 0.637396855 0.645535176 0.739767034 0.744271730 0.748882297 0.750897850 0.772735383 0.777543950 0.780635288 0.782501798 0.795927786 0.798259634 0.803824394 0.808766028 0.815352060 0.818606232 0.852676345 0.856919007 0.857248010 0.863116311 0.890569901 0.892932390 0.903556361 0.905306466 0.906787521 0.917890212 0.931367925 0.966384569 1.443354896 1.571911464</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="-2.21038596" y3="-3.19267841" z3="11.48330501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.3739876" y3="-2.14001638" z3="11.20016614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.72576382" y3="-3.20397753" z3="12.47692546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20315096" y3="-3.67198778" z3="11.58511364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36009917" y3="-3.91308955" z3="10.43912054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20125068" y3="-4.96403413" z3="10.75180799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.36006713" y3="-3.44987204" z3="10.36471901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96923208" y3="-3.91762341" z3="9.03703113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.00705119" y3="-4.30465624" z3="9.08122351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.36709287" y3="-4.57274998" z3="8.38496916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.94884765" y3="-2.23956276" z3="7.68161915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20640113" y3="-0.44061569" z3="6.08545901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72982311" y3="-1.02914281" z3="6.10299203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09052985" y3="0.61011081" z3="6.28043157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82006499" y3="-0.52840956" z3="4.6772108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.12228176" y3="-0.06380637" z3="3.95139318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74848841" y3="0.07886012" z3="4.64720363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15274851" y3="-1.95481985" z3="4.24071065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79782615" y3="-2.40752393" z3="5.01409519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22532112" y3="-2.55955597" z3="4.23624889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.85012257" y3="-2.07217248" z3="2.88218096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.79744713" y3="-1.49899892" z3="2.9101234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13721217" y3="-3.12818723" z3="2.7165177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.01334091" y3="-1.59802068" z3="1.69355741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04802252" y3="-2.13589193" z3="1.65422351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.53625871" y3="-1.77118466" z3="0.73497739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.78725339" y3="-0.51969881" z3="1.76101744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.00324883" y3="-3.01166737" z3="7.56664036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.08482383" y3="-0.92388815" z3="7.19924064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.08888403" y3="-0.48753953" z3="7.27393901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.04592795" y3="-2.63750535" z3="8.47180622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54503708" y3="2.78628293" z3="10.11270047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24863644" y3="3.61631746" z3="9.9176256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.60350194" y3="2.97998835" z3="9.57869134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.33310039" y3="2.77484787" z3="11.19859585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12050207" y3="1.44645398" z3="9.65343491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.08656453" y3="1.26483725" z3="10.16787449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34638329" y3="1.49830801" z3="8.57160603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.19320711" y3="0.25508932" z3="9.89220484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74780093" y3="-0.69088007" z3="9.81208957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.78979241" y3="0.30572093" z3="10.92701671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.0055689" y3="0.18800164" z3="8.94694296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51239254" y3="1.19564186" z3="8.45790026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.61395557" y3="-0.74131564" z3="9.06972009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.2104,-3.1927,11.4833;-2.374,-2.14,11.2002;-1.7258,-3.204,12.4769;-3.2032,-3.672,11.5851;-1.3601,-3.9131,10.4391;-1.2013,-4.964,10.7518;-.3601,-3.4499,10.3647;-1.9692,-3.9176,9.037;-3.0071,-4.3047,9.0812;-1.3671,-4.5727,8.385;-.9488,-2.2396,7.6816;-.2064,-.4406,6.0855;.7298,-1.0291,6.103;.0905,.6101,6.2804;-.8201,-.5284,4.6772;-.1223,-.0638,3.9514;-1.7485,.0789,4.6472;-1.1527,-1.9548,4.2407;-1.7978,-2.4075,5.0141;-.2253,-2.5596,4.2362;-1.8501,-2.0722,2.8822;-2.7974,-1.499,2.9101;-2.1372,-3.1282,2.7165;-1.0133,-1.598,1.6936;-.048,-2.1359,1.6542;-1.5363,-1.7712,.735;-.7873,-.5197,1.761;.0032,-3.0117,7.5666;-1.0848,-.9239,7.1992;-2.0889,-.4875,7.2739;-2.0459,-2.6375,8.4718;-1.545,2.7863,10.1127;-2.2486,3.6163,9.9176;-.6035,2.98,9.5787;-1.3331,2.7748,11.1986;-2.1205,1.4465,9.6534;-3.0866,1.2648,10.1679;-2.3464,1.4983,8.5716;-1.1932,.2551,9.8922;-1.7478,-.6909,9.8121;-.7898,.3057,10.927;.0056,.188,8.9469;.5124,1.1956,8.4579;.614,-.7413,9.0697;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604999240131</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">0.004633972759 0.000722559537 0.031714026693 0.008704667600</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006188065 -0.001388021 0.000089532 0.000223961 0.000325758 0.000382190 0.000681015 0.000837883 0.001094771 0.001525194 0.001698233 0.002085887 0.002559121 0.003361116 0.004160554 0.004483469 0.005698674 0.006286704 0.007097647 0.007368868 0.010230463 0.010806553 0.012334212 0.015164263 0.019226685 0.021394040 0.024803497 0.025996304 0.029293046 0.032130328 0.032719067 0.034147842 0.035349651 0.039515540 0.044801299 0.046402036 0.046568678 0.047277803 0.049443294 0.051727534 0.051968759 0.052642344 0.055141895 0.058225859 0.059232609 0.059877299 0.064900547 0.066704407 0.067438741 0.071709705 0.074565616 0.075503855 0.076757731 0.078941446 0.080171003 0.084029402 0.086659118 0.098661310 0.099771433 0.100614723 0.104760913 0.107372047 0.110241996 0.112498128 0.115685103 0.116326281 0.130374852 0.134749455 0.137931483 0.138818029 0.143505656 0.159484426 0.168019719 0.170336574 0.171794823 0.177074190 0.188043279 0.189745944 0.196791348 0.203899880 0.209721301 0.212071963 0.227376993 0.247490404 0.257543778 0.292046269 0.306020048 0.345490462 0.375472323 0.417091186 0.425240025 0.464964425 0.506219944 0.532382879 0.589222303 0.607457687 0.638201616 0.645544549 0.739767077 0.744271839 0.748882483 0.750907962 0.772737329 0.777608444 0.780639709 0.782503420 0.795929788 0.798783759 0.803824711 0.808839780 0.815367640 0.818611145 0.852678346 0.856918373 0.857250667 0.863116334 0.890800678 0.892932348 0.903583112 0.905328210 0.906801333 0.917890111 0.931370152 0.966389741 1.444801000 1.572019344</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="-2.18783996" y3="-3.1978902" z3="11.48653408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.34227357" y3="-2.14360015" z3="11.20686857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.69493661" y3="-3.21578066" z3="12.47518223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.18384785" y3="-3.66721847" z3="11.59694858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.35477849" y3="-3.92356437" z3="10.43337973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2029782" y3="-4.97659904" z3="10.74229146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.352128" y3="-3.46945014" z3="10.35055372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97625231" y3="-3.91967217" z3="9.03741716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.01457646" y3="-4.30081866" z3="9.08869619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.38387839" y3="-4.57616967" z3="8.3798176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.95396018" y3="-2.2404224" z3="7.68610676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20781983" y3="-0.44279458" z3="6.09061727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72724643" y3="-1.03304354" z3="6.10965312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0911448" y3="0.60712444" z3="6.28654579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81882407" y3="-0.52913405" z3="4.6812021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.11831104" y3="-0.0649671" z3="3.95764245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74624768" y3="0.07960081" z3="4.64886181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15236391" y3="-1.95459926" z3="4.24152033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79869095" y3="-2.40849755" z3="5.01338792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22544393" y3="-2.56014225" z3="4.23645801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.84874096" y3="-2.06913659" z3="2.88197339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.79547681" y3="-1.49506475" z3="2.9098667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.1368943" y3="-3.12458942" z3="2.71463773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.01098691" y3="-1.59460236" z3="1.69423422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04624768" y3="-2.13341498" z3="1.65459399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.53378498" y3="-1.76639081" z3="0.73536087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.78397404" y3="-0.51664414" z3="1.76247037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.00289876" y3="-3.013219" z3="7.57084339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.08694657" y3="-0.92281921" z3="7.20489092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.09163166" y3="-0.48721385" z3="7.27623013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.05090842" y3="-2.63766337" z3="8.47529941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54765088" y3="2.79463613" z3="10.10377263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.24437104" y3="3.63011318" z3="9.90039074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.59676202" y3="2.9805312" z3="9.57861232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.3457957" y3="2.78218064" z3="11.19276453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12639508" y3="1.45774014" z3="9.64212139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.09033024" y3="1.27921194" z3="10.15338168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3482684" y3="1.50624705" z3="8.56200178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.206921" y3="0.26217502" z3="9.88903626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.76991926" y3="-0.68090244" z3="9.80846642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.81122442" y3="0.31172288" z3="10.92814517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.00106702" y3="0.17959958" z3="8.95182825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52820518" y3="1.18270584" z3="8.4647552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.59738939" y3="-0.75817639" z3="9.0870105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.1878,-3.1979,11.4865;-2.3423,-2.1436,11.2069;-1.6949,-3.2158,12.4752;-3.1838,-3.6672,11.5969;-1.3548,-3.9236,10.4334;-1.203,-4.9766,10.7423;-.3521,-3.4695,10.3506;-1.9763,-3.9197,9.0374;-3.0146,-4.3008,9.0887;-1.3839,-4.5762,8.3798;-.954,-2.2404,7.6861;-.2078,-.4428,6.0906;.7272,-1.033,6.1097;.0911,.6071,6.2865;-.8188,-.5291,4.6812;-.1183,-.065,3.9576;-1.7462,.0796,4.6489;-1.1524,-1.9546,4.2415;-1.7987,-2.4085,5.0134;-.2254,-2.5601,4.2365;-1.8487,-2.0691,2.882;-2.7955,-1.4951,2.9099;-2.1369,-3.1246,2.7146;-1.011,-1.5946,1.6942;-.0462,-2.1334,1.6546;-1.5338,-1.7664,.7354;-.784,-.5166,1.7625;-.0029,-3.0132,7.5708;-1.0869,-.9228,7.2049;-2.0916,-.4872,7.2762;-2.0509,-2.6377,8.4753;-1.5477,2.7946,10.1038;-2.2444,3.6301,9.9004;-.5968,2.9805,9.5786;-1.3458,2.7822,11.1928;-2.1264,1.4577,9.6421;-3.0903,1.2792,10.1534;-2.3483,1.5062,8.562;-1.2069,.2622,9.889;-1.7699,-.6809,9.8085;-.8112,.3117,10.9281;-.0011,.1796,8.9518;.5282,1.1827,8.4648;.5974,-.7582,9.087;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605022956366</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">0.008553493548 0.001000734263 0.033535342789 0.008703440402</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006188433 -0.002040338 0.000090061 0.000225921 0.000328025 0.000402517 0.000681667 0.000896378 0.001101356 0.001529334 0.001707852 0.002092322 0.002559172 0.003363586 0.004171871 0.004485721 0.005718083 0.006287323 0.007314566 0.007551399 0.010345683 0.010861668 0.012388176 0.015163758 0.020241324 0.021444709 0.024810350 0.026007646 0.029294530 0.032132714 0.032723558 0.034162403 0.035359225 0.039515498 0.044833534 0.046423878 0.046588091 0.047281437 0.049497048 0.051789809 0.051980235 0.052644336 0.055169276 0.058232235 0.059288061 0.059921497 0.064899535 0.066703665 0.067449854 0.071728174 0.074566948 0.075513350 0.076753735 0.078946326 0.080168422 0.084059689 0.086738788 0.098662071 0.099777997 0.100679647 0.104765020 0.107398554 0.110338294 0.112498256 0.115685602 0.116327205 0.130377654 0.134750611 0.137932766 0.138814985 0.143511711 0.159490719 0.168115232 0.170342548 0.171794352 0.177074693 0.188233205 0.189746927 0.196789375 0.203920253 0.209719575 0.212070861 0.227376491 0.247495071 0.257651802 0.292044804 0.306021555 0.345503339 0.375942495 0.417091291 0.425250351 0.464966478 0.507362717 0.532386748 0.589226440 0.607468840 0.638225064 0.645545825 0.739767155 0.744271893 0.748882521 0.750936465 0.772740081 0.777756733 0.780642640 0.782503105 0.795931795 0.799489456 0.803825031 0.808864792 0.815405980 0.818633703 0.852680101 0.856933891 0.857261367 0.863116709 0.890837114 0.892933052 0.903582252 0.905364227 0.906801132 0.917890523 0.931369752 0.966391217 1.448141684 1.572258798</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="-2.16546922" y3="-3.20258575" z3="11.49067703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.30873823" y3="-2.14387861" z3="11.21787198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.6642679" y3="-3.23247119" z3="12.4756916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.1666898" y3="-3.65963958" z3="11.60608825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3497575" y3="-3.93469451" z3="10.42811847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20607462" y3="-4.99004147" z3="10.73328519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.34312676" y3="-3.49066184" z3="10.33620259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9853935" y3="-3.92147479" z3="9.03821204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02821486" y3="-4.29255165" z3="9.10022305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.40650234" y3="-4.58330393" z3="8.37140418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.95802576" y3="-2.24443332" z3="7.68792361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20690689" y3="-0.44705449" z3="6.09450133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72704693" y3="-1.0389771" z3="6.11408732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09307841" y3="0.60233026" z3="6.29221448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81640597" y3="-0.53014229" z3="4.68423539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.11508924" y3="-0.0659168" z3="3.96177007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74294152" y3="0.07984673" z3="4.65267592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1516068" y3="-1.95457048" z3="4.24291035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79898064" y3="-2.40829689" z3="5.01384297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22554687" y3="-2.56140079" z3="4.23801284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8471308" y3="-2.06637733" z3="2.88282558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.79317349" y3="-1.49110475" z3="2.91091916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13646191" y3="-3.12125737" z3="2.71373039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.0078512" y3="-1.59096924" z3="1.69640972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04364954" y3="-2.13081937" z3="1.65668158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.53010335" y3="-1.76068038" z3="0.73681472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.77960941" y3="-0.51325824" z3="1.7667147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.00912222" y3="-3.02062751" z3="7.57208508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.09005417" y3="-0.92904217" z3="7.2046741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.09270265" y3="-0.48908856" z3="7.27791604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.05499115" y3="-2.63747622" z3="8.48064406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54569403" y3="2.80061988" z3="10.09710053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23595256" y3="3.63974512" z3="9.88510272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.59117061" y3="2.98125347" z3="9.57908408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.35364413" y3="2.79019875" z3="11.18754604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12873622" y3="1.46580858" z3="9.63301624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.10254796" y3="1.29606264" z3="10.1349643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34007663" y3="1.51624771" z3="8.54926733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.21904844" y3="0.26324139" z3="9.88857928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.78765467" y3="-0.6761058" z3="9.80109592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.8310117" y3="0.30954815" z3="10.93104046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.00805372" y3="0.18143166" z3="8.96029521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50736534" y3="1.18179394" z3="8.47189938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.59232651" y3="-0.74983853" z3="9.09401759">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.1655,-3.2026,11.4907;-2.3087,-2.1439,11.2179;-1.6643,-3.2325,12.4757;-3.1667,-3.6596,11.6061;-1.3498,-3.9347,10.4281;-1.2061,-4.99,10.7333;-.3431,-3.4907,10.3362;-1.9854,-3.9215,9.0382;-3.0282,-4.2926,9.1002;-1.4065,-4.5833,8.3714;-.958,-2.2444,7.6879;-.2069,-.4471,6.0945;.727,-1.039,6.1141;.0931,.6023,6.2922;-.8164,-.5301,4.6842;-.1151,-.0659,3.9618;-1.7429,.0798,4.6527;-1.1516,-1.9546,4.2429;-1.799,-2.4083,5.0138;-.2255,-2.5614,4.238;-1.8471,-2.0664,2.8828;-2.7932,-1.4911,2.9109;-2.1365,-3.1213,2.7137;-1.0079,-1.591,1.6964;-.0436,-2.1308,1.6567;-1.5301,-1.7607,.7368;-.7796,-.5133,1.7667;-.0091,-3.0206,7.5721;-1.0901,-.929,7.2047;-2.0927,-.4891,7.2779;-2.055,-2.6375,8.4806;-1.5457,2.8006,10.0971;-2.236,3.6397,9.8851;-.5912,2.9813,9.5791;-1.3536,2.7902,11.1875;-2.1287,1.4658,9.633;-3.1025,1.2961,10.135;-2.3401,1.5162,8.5493;-1.219,.2632,9.8886;-1.7877,-.6761,9.8011;-.831,.3095,10.931;-.0081,.1814,8.9603;.5074,1.1818,8.4719;.5923,-.7498,9.094;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605035545964</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">0.012232670278 0.001403496449 0.033998163853 0.008702834443</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006235691 -0.003029545 0.000090126 0.000226090 0.000328599 0.000404416 0.000683274 0.000920405 0.001104237 0.001532142 0.001709543 0.002106525 0.002559504 0.003365971 0.004171178 0.004486058 0.005720911 0.006299566 0.007337277 0.008021117 0.010509332 0.011125363 0.012385006 0.015177041 0.021076486 0.021813121 0.024818382 0.026027494 0.029294671 0.032139163 0.032896382 0.034181765 0.035378398 0.039516226 0.044900202 0.046462756 0.046617836 0.047309841 0.049502572 0.051784032 0.051978416 0.052644073 0.055260025 0.058237734 0.059363464 0.060008908 0.064895026 0.066703345 0.067453157 0.071807041 0.074568544 0.075522669 0.076748855 0.078951796 0.080180595 0.084084759 0.086884606 0.098665018 0.099791121 0.100745794 0.104776811 0.107505157 0.110808252 0.112498480 0.115685388 0.116384359 0.130378860 0.134753718 0.137939708 0.138820740 0.143514615 0.159498796 0.168159103 0.170349557 0.171794033 0.177082586 0.188323425 0.189747601 0.196788291 0.203938142 0.209739791 0.212080045 0.227374108 0.247474671 0.257722402 0.292053480 0.306028520 0.345533767 0.376849583 0.417091106 0.425272868 0.464966818 0.508757740 0.532389107 0.589240928 0.607496042 0.638542407 0.645607999 0.739772773 0.744278469 0.748883043 0.751072099 0.772740980 0.777854748 0.780646518 0.782503622 0.795933152 0.800475192 0.803825410 0.808869560 0.815475466 0.818689192 0.852680911 0.857027120 0.857339487 0.863118637 0.890837599 0.892941096 0.903582996 0.905407503 0.906802327 0.917890144 0.931368879 0.966392146 1.454328762 1.572763774</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="-2.14209213" y3="-3.20622687" z3="11.49524733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.27474006" y3="-2.14626473" z3="11.22537905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.63372351" y3="-3.24425148" z3="12.47557093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.14837522" y3="-3.65095294" z3="11.61858727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34514686" y3="-3.9455535" z3="10.42311816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20960055" y3="-5.00300924" z3="10.72486327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.3344017" y3="-3.51254423" z3="10.32129982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99395561" y3="-3.92345445" z3="9.03949644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.03701288" y3="-4.28868563" z3="9.1094078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.42477436" y3="-4.58613614" z3="8.36768994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.96473373" y3="-2.24690869" z3="7.6899149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20895213" y3="-0.45069958" z3="6.09698287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72380274" y3="-1.04458555" z3="6.11873337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09342489" y3="0.59773098" z3="6.29663496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81417083" y3="-0.53075245" z3="4.68458412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.11014495" y3="-0.06685961" z3="3.96428339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73981179" y3="0.08064658" z3="4.65119134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15057781" y3="-1.95435438" z3="4.24196182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79865261" y3="-2.40753524" z3="5.01254523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22514632" y3="-2.56215478" z3="4.23719074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.84554725" y3="-2.06431827" z3="2.88167061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.79130693" y3="-1.4886068" z3="2.91015147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13526396" y3="-3.11882444" z3="2.71112676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.00502872" y3="-1.58749545" z3="1.69680846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.04116415" y3="-2.12791097" z3="1.65724258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.52637528" y3="-1.75501887" z3="0.73636342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.77604381" y3="-0.51013613" z3="1.76949691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.01677216" y3="-3.02447545" z3="7.5748704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.09713853" y3="-0.93276742" z3="7.20310591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.09992013" y3="-0.49322835" z3="7.27353807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.06088659" y3="-2.63805514" z3="8.48506472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5488947" y3="2.80773134" z3="10.09160965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.23404873" y3="3.64853481" z3="9.87909281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.59186142" y3="2.98388591" z3="9.57783991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.35978683" y3="2.79647788" z3="11.18157843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.13617058" y3="1.47585851" z3="9.62469827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.11195942" y3="1.30964635" z3="10.11977152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33813215" y3="1.52514052" z3="8.53936274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.23337351" y3="0.27264188" z3="9.88799733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.7991211" y3="-0.66588928" z3="9.79971112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.85186959" y3="0.32019837" z3="10.93178397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.01316992" y3="0.17952856" z3="8.97101398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53065344" y3="1.17401624" z3="8.48104663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.57360566" y3="-0.76499454" z3="9.11274444">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.1421,-3.2062,11.4952;-2.2747,-2.1463,11.2254;-1.6337,-3.2443,12.4756;-3.1484,-3.651,11.6186;-1.3451,-3.9456,10.4231;-1.2096,-5.003,10.7249;-.3344,-3.5125,10.3213;-1.994,-3.9235,9.0395;-3.037,-4.2887,9.1094;-1.4248,-4.5861,8.3677;-.9647,-2.2469,7.6899;-.209,-.4507,6.097;.7238,-1.0446,6.1187;.0934,.5977,6.2966;-.8142,-.5308,4.6846;-.1101,-.0669,3.9643;-1.7398,.0806,4.6512;-1.1506,-1.9544,4.242;-1.7987,-2.4075,5.0125;-.2251,-2.5622,4.2372;-1.8455,-2.0643,2.8817;-2.7913,-1.4886,2.9102;-2.1353,-3.1188,2.7111;-1.005,-1.5875,1.6968;-.0412,-2.1279,1.6572;-1.5264,-1.755,.7364;-.776,-.5101,1.7695;-.0168,-3.0245,7.5749;-1.0971,-.9328,7.2031;-2.0999,-.4932,7.2735;-2.0609,-2.6381,8.4851;-1.5489,2.8077,10.0916;-2.234,3.6485,9.8791;-.5919,2.9839,9.5778;-1.3598,2.7965,11.1816;-2.1362,1.4759,9.6247;-3.112,1.3096,10.1198;-2.3381,1.5251,8.5394;-1.2334,.2726,9.888;-1.7991,-.6659,9.7997;-.8519,.3202,10.9318;-.0132,.1795,8.971;.5307,1.174,8.481;.5736,-.765,9.1127;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605063123237</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">0.013004287855 0.001534049036 0.031697500747 0.008703266015</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006726115 -0.002853407 0.000090262 0.000226193 0.000329417 0.000405048 0.000683743 0.000921084 0.001104201 0.001536810 0.001715835 0.002120295 0.002559822 0.003367223 0.004198672 0.004492956 0.005757922 0.006314797 0.007339771 0.008149854 0.010555146 0.011356877 0.012390063 0.015217066 0.021215181 0.022360010 0.024818288 0.026064209 0.029294608 0.032141330 0.033308041 0.034202774 0.035400420 0.039522706 0.044942986 0.046492247 0.046674846 0.047373574 0.049503351 0.051882157 0.052004262 0.052647492 0.055410025 0.058233792 0.059385526 0.060143473 0.064891152 0.066704555 0.067451861 0.071933268 0.074585571 0.075527637 0.076747221 0.078949116 0.080185324 0.084126829 0.087048896 0.098665364 0.099806125 0.100781515 0.104796511 0.107633907 0.111784070 0.112499324 0.115684289 0.116584132 0.130378590 0.134757347 0.137951552 0.138893160 0.143514197 0.159501661 0.168153414 0.170357685 0.171794088 0.177090070 0.188366538 0.189752330 0.196804875 0.203951833 0.209728379 0.212119864 0.227372506 0.247450105 0.257710250 0.292048643 0.306030907 0.345536992 0.378038707 0.417095976 0.425283866 0.464967323 0.510077445 0.532392504 0.589254680 0.607523038 0.639848666 0.645826714 0.739810919 0.744314895 0.748884979 0.751464013 0.772741018 0.777902675 0.780649101 0.782506493 0.795932615 0.801285813 0.803825668 0.808874536 0.815538415 0.818739750 0.852680813 0.857134866 0.857638218 0.863124297 0.890983321 0.892949134 0.903599294 0.905473360 0.906802056 0.917889855 0.931376122 0.966392005 1.462274082 1.573654799</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="-2.12013576" y3="-3.21074576" z3="11.49720869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.24304256" y3="-2.14864384" z3="11.23101648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.60230976" y3="-3.25630697" z3="12.47271633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.1295121" y3="-3.64484341" z3="11.62961967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34052194" y3="-3.95574274" z3="10.41675799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.21355976" y3="-5.01523471" z3="10.71511581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.32728616" y3="-3.53256703" z3="10.30733143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00179683" y3="-3.92480184" z3="9.03936246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04822894" y3="-4.28064899" z3="9.11828637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.4450646" y3="-4.59157889" z3="8.35915692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.96779682" y3="-2.24889239" z3="7.6950475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20677038" y3="-0.45365725" z3="6.10367714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72435308" y3="-1.04985213" z3="6.12470548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09743894" y3="0.59400063" z3="6.30392043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81254732" y3="-0.5323622" z3="4.69171969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.10674199" y3="-0.06897801" z3="3.97286359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73686569" y3="0.08096811" z3="4.65717276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15057105" y3="-1.9546678" z3="4.24493277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80060819" y3="-2.40962722" z3="5.01315878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22593856" y3="-2.56369247" z3="4.2394367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.84395245" y3="-2.06075119" z3="2.88299603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.78888991" y3="-1.48373581" z3="2.91107959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13517834" y3="-3.11451829" z3="2.71016686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.00189435" y3="-1.58371191" z3="1.69925776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.03894801" y3="-2.12568922" z3="1.65913645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.52324044" y3="-1.74936165" z3="0.73849339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.77135127" y3="-0.50685702" z3="1.77277036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.02357014" y3="-3.02940354" z3="7.57582756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.09182757" y3="-0.92961939" z3="7.21474036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.09492721" y3="-0.48926287" z3="7.28122691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.06410471" y3="-2.63705899" z3="8.48805972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54884827" y3="2.81369917" z3="10.08299953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.22699468" y3="3.66064862" z3="9.86022398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.58361097" y3="2.98198972" z3="9.57805908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.37228237" y3="2.80224318" z3="11.1769873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.13902683" y3="1.4842437" z3="9.61358987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.11850955" y3="1.32513442" z3="10.1042225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33737595" y3="1.53346677" z3="8.52891798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.24430782" y3="0.27316113" z3="9.88394138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.82203677" y3="-0.66122181" z3="9.80022634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.86641911" y3="0.32449561" z3="10.92825921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.02692804" y3="0.16944041" z3="8.96596384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50691643" y3="1.16475069" z3="8.48177827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.56645295" y3="-0.76481949" z3="9.12024161">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.1201,-3.2107,11.4972;-2.243,-2.1486,11.231;-1.6023,-3.2563,12.4727;-3.1295,-3.6448,11.6296;-1.3405,-3.9557,10.4168;-1.2136,-5.0152,10.7151;-.3273,-3.5326,10.3073;-2.0018,-3.9248,9.0394;-3.0482,-4.2806,9.1183;-1.4451,-4.5916,8.3592;-.9678,-2.2489,7.695;-.2068,-.4537,6.1037;.7244,-1.0499,6.1247;.0974,.594,6.3039;-.8125,-.5324,4.6917;-.1067,-.069,3.9729;-1.7369,.081,4.6572;-1.1506,-1.9547,4.2449;-1.8006,-2.4096,5.0132;-.2259,-2.5637,4.2394;-1.844,-2.0608,2.883;-2.7889,-1.4837,2.9111;-2.1352,-3.1145,2.7102;-1.0019,-1.5837,1.6993;-.0389,-2.1257,1.6591;-1.5232,-1.7494,.7385;-.7714,-.5069,1.7728;-.0236,-3.0294,7.5758;-1.0918,-.9296,7.2147;-2.0949,-.4893,7.2812;-2.0641,-2.6371,8.4881;-1.5488,2.8137,10.083;-2.227,3.6606,9.8602;-.5836,2.982,9.5781;-1.3723,2.8022,11.177;-2.139,1.4842,9.6136;-3.1185,1.3251,10.1042;-2.3374,1.5335,8.5289;-1.2443,.2732,9.8839;-1.822,-.6612,9.8002;-.8664,.3245,10.9283;-.0269,.1694,8.966;.5069,1.1648,8.4818;.5665,-.7648,9.1202;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605112940817</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">0.008527916939 0.001101200079 0.034525775602 0.008704215611</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007710713 -0.001652125 0.000090296 0.000226184 0.000329847 0.000410601 0.000687203 0.000922556 0.001105129 0.001582243 0.001749241 0.002154350 0.002562613 0.003371400 0.004298739 0.004526669 0.005826935 0.006317008 0.007352776 0.008176445 0.010559596 0.011375228 0.012390835 0.015248862 0.021220462 0.022479467 0.024818552 0.026096647 0.029294723 0.032141337 0.033660439 0.034217115 0.035399772 0.039538444 0.044952612 0.046500290 0.046745115 0.047402708 0.049517667 0.051933789 0.052096271 0.052648344 0.055516355 0.058231683 0.059413477 0.060351065 0.064887005 0.066703836 0.067452956 0.071980148 0.074614207 0.075528536 0.076742504 0.078960389 0.080181748 0.084210195 0.087158042 0.098665132 0.099814803 0.100791558 0.104811391 0.107697240 0.112489622 0.112614259 0.115685076 0.116972775 0.130381821 0.134758504 0.137959134 0.139042774 0.143525999 0.159501921 0.168334887 0.170356858 0.171793728 0.177113670 0.188479844 0.189769517 0.196826099 0.203969199 0.209723748 0.212149064 0.227370106 0.247432725 0.257737828 0.292047707 0.306033019 0.345541790 0.379065039 0.417099724 0.425285730 0.464968414 0.510524279 0.532396299 0.589261114 0.607544902 0.640886093 0.646187023 0.739913631 0.744415511 0.748889796 0.752321607 0.772741721 0.777901128 0.780653629 0.782533252 0.795934423 0.801498535 0.803825673 0.808888223 0.815544014 0.818741336 0.852682493 0.857153512 0.857936445 0.863129239 0.891348548 0.892954239 0.903598310 0.905486534 0.906815718 0.917902840 0.931381691 0.966395963 1.467287809 1.574423987</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="-2.09755757" y3="-3.21289414" z3="11.49966785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.20851679" y3="-2.14777856" z3="11.23765712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.57393708" y3="-3.26881023" z3="12.47125913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.11149117" y3="-3.63431051" z3="11.63698184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33563295" y3="-3.96513654" z3="10.41220643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.21689764" y3="-5.02589509" z3="10.70876762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.31859328" y3="-3.55236077" z3="10.29293119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00837793" y3="-3.92626304" z3="9.04086773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05502657" y3="-4.27735044" z3="9.12787181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.46037763" y3="-4.59281307" z3="8.35505571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.97440331" y3="-2.25193102" z3="7.69392482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20817083" y3="-0.4565394" z3="6.10645694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.72197306" y3="-1.05437389" z3="6.12949917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09820103" y3="0.59035265" z3="6.30801222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81081787" y3="-0.53230533" z3="4.69261253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1043061" y3="-0.06884862" z3="3.97475803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73471469" y3="0.08155857" z3="4.65888334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14991825" y3="-1.95400682" z3="4.24577253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80040487" y3="-2.40794357" z3="5.0138022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22598835" y3="-2.56403924" z3="4.24100227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.84280524" y3="-2.05875989" z3="2.88393636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.78755023" y3="-1.48134681" z3="2.91238622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13425799" y3="-3.11222895" z3="2.70999027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.99979884" y3="-1.58042678" z3="1.70139745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.03684119" y3="-2.12250619" z3="1.66144136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.52035652" y3="-1.74459135" z3="0.73995237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.76898947" y3="-0.50361666" z3="1.77704819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.03184445" y3="-3.03554095" z3="7.57357649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1011395" y3="-0.93703589" z3="7.20959863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.10194695" y3="-0.49278819" z3="7.27900537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.06904818" y3="-2.63748043" z3="8.49377029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54917523" y3="2.81898696" z3="10.07633248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.22243887" y3="3.66681286" z3="9.85189652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.58400089" y3="2.98388105" z3="9.57500027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.3756953" y3="2.80851888" z3="11.1688585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.14446573" y3="1.49254638" z3="9.60425939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.13199008" y3="1.33979711" z3="10.08449749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32854616" y3="1.54264831" z3="8.51448054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.25956394" y3="0.27828727" z3="9.88465112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.83964858" y3="-0.65325206" z3="9.78902553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.89220863" y3="0.32171765" z3="10.9363951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.02703657" y3="0.17208618" z3="8.9840025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5249065" y3="1.15932806" z3="8.4961829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.55103901" y3="-0.77396018" z3="9.13669701">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0976,-3.2129,11.4997;-2.2085,-2.1478,11.2377;-1.5739,-3.2688,12.4713;-3.1115,-3.6343,11.637;-1.3356,-3.9651,10.4122;-1.2169,-5.0259,10.7088;-.3186,-3.5524,10.2929;-2.0084,-3.9263,9.0409;-3.055,-4.2774,9.1279;-1.4604,-4.5928,8.3551;-.9744,-2.2519,7.6939;-.2082,-.4565,6.1065;.722,-1.0544,6.1295;.0982,.5904,6.308;-.8108,-.5323,4.6926;-.1043,-.0688,3.9748;-1.7347,.0816,4.6589;-1.1499,-1.954,4.2458;-1.8004,-2.4079,5.0138;-.226,-2.564,4.241;-1.8428,-2.0588,2.8839;-2.7876,-1.4813,2.9124;-2.1343,-3.1122,2.71;-.9998,-1.5804,1.7014;-.0368,-2.1225,1.6614;-1.5204,-1.7446,.74;-.769,-.5036,1.777;-.0318,-3.0355,7.5736;-1.1011,-.937,7.2096;-2.1019,-.4928,7.279;-2.069,-2.6375,8.4938;-1.5492,2.819,10.0763;-2.2224,3.6668,9.8519;-.584,2.9839,9.575;-1.3757,2.8085,11.1689;-2.1445,1.4925,9.6043;-3.132,1.3398,10.0845;-2.3285,1.5426,8.5145;-1.2596,.2783,9.8847;-1.8396,-.6533,9.789;-.8922,.3217,10.9364;-.027,.1721,8.984;.5249,1.1593,8.4962;.551,-.774,9.1367;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605154242699</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">0.003722226604 0.000671029893 0.035168260629 0.008704916432</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007794584 -0.001395161 0.000096445 0.000226489 0.000329866 0.000433851 0.000766686 0.000922570 0.001109324 0.001626503 0.001906639 0.002180452 0.002571538 0.003381541 0.004397485 0.004707914 0.005953015 0.006320366 0.007391539 0.008191308 0.010563236 0.011398165 0.012492208 0.015247729 0.021224852 0.022471614 0.024820475 0.026103903 0.029294858 0.032141473 0.033825287 0.034219353 0.035408523 0.039547723 0.044951665 0.046499906 0.046795459 0.047406233 0.049518884 0.051944050 0.052130705 0.052648820 0.055555452 0.058230951 0.059422623 0.060537257 0.064999266 0.066715578 0.067452593 0.071978622 0.074632961 0.075528348 0.076738512 0.078989380 0.080190027 0.084338758 0.087201083 0.098671384 0.099815890 0.100790862 0.104823110 0.107705206 0.112494459 0.112828805 0.115689723 0.117217624 0.130383920 0.134760919 0.137962845 0.139220411 0.143561947 0.159521615 0.168952519 0.170357916 0.171793280 0.177163525 0.188674072 0.189810428 0.196859843 0.203965248 0.209720502 0.212145266 0.227377718 0.247564706 0.257976549 0.292045317 0.306035103 0.345539801 0.379682488 0.417105328 0.425285635 0.464968651 0.510522709 0.532401198 0.589261799 0.607555324 0.641129417 0.646404630 0.740001199 0.744516412 0.748895816 0.753283494 0.772741849 0.777928895 0.780667646 0.782592286 0.795948552 0.801521666 0.803826123 0.808906676 0.815560301 0.818758573 0.852685618 0.857152855 0.857957949 0.863130306 0.891674187 0.892955892 0.903598012 0.905490495 0.906825943 0.917941349 0.931393143 0.966415249 1.468765426 1.574903513</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="-2.07250318" y3="-3.21534816" z3="11.50390982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.17372196" y3="-2.15047875" z3="11.24170901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.53876882" y3="-3.2763108" z3="12.46978201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.09128767" y3="-3.62367414" z3="11.65375896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33156669" y3="-3.97742761" z3="10.40660034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2235325" y3="-5.04075896" z3="10.69993706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.31028322" y3="-3.57772225" z3="10.27740697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02033792" y3="-3.92843012" z3="9.04216266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07059391" y3="-4.26987357" z3="9.14019204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.4862414" y3="-4.60005516" z3="8.34746705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.98272299" y3="-2.25487669" z3="7.69745215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21197724" y3="-0.46050077" z3="6.10995044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.71727673" y3="-1.05955314" z3="6.13575453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09486108" y3="0.58579458" z3="6.31459611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80827204" y3="-0.53324109" z3="4.69321826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09693792" y3="-0.07048963" z3="3.97907081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.730857" y3="0.08268056" z3="4.65504828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14817242" y3="-1.95399305" z3="4.24385931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80017778" y3="-2.4079847" z3="5.01074378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22479187" y3="-2.5649069" z3="4.23964732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8393045" y3="-2.05646557" z3="2.88093048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.78365804" y3="-1.47848346" z3="2.90898811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13126007" y3="-3.10950521" z3="2.70513291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.99424706" y3="-1.57693898" z3="1.70040598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.03168496" y3="-2.11963492" z3="1.66127186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.51336886" y3="-1.73923473" z3="0.7378385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.7627634" y3="-0.50050979" z3="1.77802386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.04140978" y3="-3.03995476" z3="7.57760279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.10833542" y3="-0.94050521" z3="7.20995485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1087216" y3="-0.49505214" z3="7.27784746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.0764286" y3="-2.6373192" z3="8.49928488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55196088" y3="2.82609835" z3="10.06974732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.21986804" y3="3.67713608" z3="9.83679186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.58013422" y3="2.98455242" z3="9.57548002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.38748476" y3="2.81784226" z3="11.16501656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.14811228" y3="1.50001292" z3="9.59896308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.13175799" y3="1.3503938" z3="10.07897696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33303426" y3="1.54437792" z3="8.51277194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.26755867" y3="0.2847374" z3="9.88528401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.84544321" y3="-0.64626457" z3="9.79528525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.90339812" y3="0.3369677" z3="10.93365849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.03532819" y3="0.16891052" z3="8.990406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51867211" y3="1.15292763" z3="8.50446944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.53883771" y3="-0.7775508" z3="9.1459733">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0725,-3.2153,11.5039;-2.1737,-2.1505,11.2417;-1.5388,-3.2763,12.4698;-3.0913,-3.6237,11.6538;-1.3316,-3.9774,10.4066;-1.2235,-5.0408,10.6999;-.3103,-3.5777,10.2774;-2.0203,-3.9284,9.0422;-3.0706,-4.2699,9.1402;-1.4862,-4.6001,8.3475;-.9827,-2.2549,7.6975;-.212,-.4605,6.11;.7173,-1.0596,6.1358;.0949,.5858,6.3146;-.8083,-.5332,4.6932;-.0969,-.0705,3.9791;-1.7309,.0827,4.655;-1.1482,-1.954,4.2439;-1.8002,-2.408,5.0107;-.2248,-2.5649,4.2396;-1.8393,-2.0565,2.8809;-2.7837,-1.4785,2.909;-2.1313,-3.1095,2.7051;-.9942,-1.5769,1.7004;-.0317,-2.1196,1.6613;-1.5134,-1.7392,.7378;-.7628,-.5005,1.778;-.0414,-3.04,7.5776;-1.1083,-.9405,7.21;-2.1087,-.4951,7.2778;-2.0764,-2.6373,8.4993;-1.552,2.8261,10.0697;-2.2199,3.6771,9.8368;-.5801,2.9846,9.5755;-1.3875,2.8178,11.165;-2.1481,1.5,9.599;-3.1318,1.3504,10.079;-2.333,1.5444,8.5128;-1.2676,.2847,9.8853;-1.8454,-.6463,9.7953;-.9034,.337,10.9337;-.0353,.1689,8.9904;.5187,1.1529,8.5045;.5388,-.7776,9.146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605186222959</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">0.002630637133 0.000643806864 0.029418461752 0.008702182402</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007851423 -0.001665492 0.000099013 0.000228452 0.000335112 0.000522997 0.000922544 0.001024846 0.001114599 0.001630918 0.002141608 0.002327156 0.002637766 0.003409177 0.004413803 0.004837429 0.005974361 0.006367274 0.007415252 0.008245440 0.010579686 0.011467427 0.012670468 0.015271924 0.021243831 0.022624694 0.024821415 0.026103947 0.029295293 0.032141700 0.033899702 0.034219141 0.035430569 0.039559073 0.044957276 0.046501470 0.046831677 0.047406112 0.049519925 0.051954200 0.052163004 0.052649538 0.055561675 0.058273019 0.059510483 0.060590982 0.065270530 0.066777935 0.067461303 0.071981527 0.074668986 0.075528361 0.076739385 0.078988950 0.080208347 0.084469489 0.087237521 0.098695342 0.099816520 0.100816246 0.104821870 0.107708302 0.112494362 0.112834198 0.115721057 0.117295951 0.130385596 0.134761909 0.137965408 0.139409399 0.143588201 0.159555310 0.169438522 0.170396195 0.171827456 0.177363306 0.188784764 0.189841528 0.196855710 0.203972885 0.209741990 0.212154945 0.227399701 0.247638283 0.258922293 0.292056935 0.306039561 0.345546583 0.379742947 0.417111289 0.425316101 0.464973174 0.510968091 0.532403387 0.589267022 0.607560224 0.641293475 0.646549394 0.740020328 0.744542808 0.748899452 0.753971656 0.772744565 0.778348591 0.780761223 0.782720829 0.795970372 0.801624839 0.803826240 0.808926134 0.815601232 0.818837562 0.852687223 0.857208812 0.858033440 0.863130728 0.891700471 0.892972367 0.903747792 0.905562895 0.906874494 0.917957414 0.931394179 0.966438006 1.469129768 1.575046016</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="-2.0531853" y3="-3.22199867" z3="11.50447601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.1443035" y3="-2.15419449" z3="11.24663203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.51383476" y3="-3.29272436" z3="12.46648833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.07196726" y3="-3.62153018" z3="11.65857522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32711599" y3="-3.98580826" z3="10.40299669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2236364" y3="-5.0485912" z3="10.69625125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.3065932" y3="-3.59209045" z3="10.26574798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02240965" y3="-3.93155515" z3="9.04497067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06966995" y3="-4.2718807" z3="9.14765049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.49390053" y3="-4.60032677" z3="8.34872475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.98676273" y3="-2.25792424" z3="7.70015985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21418907" y3="-0.46288812" z3="6.11546504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.7143848" y3="-1.06276358" z3="6.14143235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09338819" y3="0.58286065" z3="6.32116614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80905621" y3="-0.53399342" z3="4.6982429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09662236" y3="-0.07084731" z3="3.98592157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73091521" y3="0.0826699" z3="4.65946569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14908567" y3="-1.95372248" z3="4.2450997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80236322" y3="-2.40954749" z3="5.00991321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22605111" y3="-2.56511078" z3="4.2403839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.83860336" y3="-2.05286716" z3="2.88082315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.78247343" y3="-1.47407234" z3="2.90862588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.13141022" y3="-3.10530987" z3="2.70270888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.99214058" y3="-1.57234103" z3="1.70166228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.03019621" y3="-2.1161391" z3="1.66198739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.51096302" y3="-1.73254226" z3="0.73857438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.75956088" y3="-0.49626219" z3="1.78094648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.04694993" y3="-3.04414171" z3="7.57679804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.11066133" y3="-0.94205356" z3="7.21563091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.11069663" y3="-0.49586128" z3="7.28346282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.07884231" y3="-2.64007776" z3="8.50340316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54789161" y3="2.83368321" z3="10.06096283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.20767772" y3="3.6892782" z3="9.8182555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.57058144" y3="2.98336928" z3="9.57458523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.3940356" y3="2.82770755" z3="11.15760605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.15149024" y3="1.51105294" z3="9.58778618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.15031023" y3="1.3729034" z3="10.05441954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31964901" y3="1.55833525" z3="8.49459049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.28286997" y3="0.28744825" z3="9.88604937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.87168774" y3="-0.63939386" z3="9.79217188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.9262847" y3="0.33570453" z3="10.93944894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04471842" y3="0.16086846" z3="8.99790265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52100491" y3="1.14046962" z3="8.51185034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.52421702" y3="-0.78840414" z3="9.16235671">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0532,-3.222,11.5045;-2.1443,-2.1542,11.2466;-1.5138,-3.2927,12.4665;-3.072,-3.6215,11.6586;-1.3271,-3.9858,10.403;-1.2236,-5.0486,10.6963;-.3066,-3.5921,10.2657;-2.0224,-3.9316,9.045;-3.0697,-4.2719,9.1477;-1.4939,-4.6003,8.3487;-.9868,-2.2579,7.7002;-.2142,-.4629,6.1155;.7144,-1.0628,6.1414;.0934,.5829,6.3212;-.8091,-.534,4.6982;-.0966,-.0708,3.9859;-1.7309,.0827,4.6595;-1.1491,-1.9537,4.2451;-1.8024,-2.4095,5.0099;-.2261,-2.5651,4.2404;-1.8386,-2.0529,2.8808;-2.7825,-1.4741,2.9086;-2.1314,-3.1053,2.7027;-.9921,-1.5723,1.7017;-.0302,-2.1161,1.662;-1.511,-1.7325,.7386;-.7596,-.4963,1.7809;-.0469,-3.0441,7.5768;-1.1107,-.9421,7.2156;-2.1107,-.4959,7.2835;-2.0788,-2.6401,8.5034;-1.5479,2.8337,10.061;-2.2077,3.6893,9.8183;-.5706,2.9834,9.5746;-1.394,2.8277,11.1576;-2.1515,1.5111,9.5878;-3.1503,1.3729,10.0544;-2.3196,1.5583,8.4946;-1.2829,.2874,9.886;-1.8717,-.6394,9.7922;-.9263,.3357,10.9394;-.0447,.1609,8.9979;.521,1.1405,8.5119;.5242,-.7884,9.1624;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605207346143</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">0.003353264907 0.000799947592 0.034473487250 0.008704638695</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007883565 -0.002420908 0.000099402 0.000230962 0.000336250 0.000556640 0.000922613 0.001104578 0.001312024 0.001631867 0.002179012 0.002473195 0.003182791 0.003570962 0.004417593 0.004842389 0.006108464 0.006447411 0.007448924 0.008390336 0.010678691 0.011516415 0.012663184 0.015320196 0.021269920 0.022912056 0.024821250 0.026147913 0.029295462 0.032141634 0.033954062 0.034219604 0.035452017 0.039563037 0.044955875 0.046501086 0.046892669 0.047405223 0.049519630 0.051958184 0.052345874 0.052673159 0.055561752 0.058388483 0.059808326 0.060575446 0.065609125 0.066880180 0.067626031 0.071982245 0.074706376 0.075532009 0.076755222 0.078992594 0.080217615 0.084537298 0.087280684 0.098759021 0.099817109 0.100924746 0.104835376 0.107713725 0.112494461 0.112834418 0.115800840 0.117308749 0.130385659 0.134762586 0.137972875 0.139733709 0.143594845 0.159570167 0.169492966 0.170446271 0.171918433 0.177639016 0.188780888 0.189853509 0.196859421 0.204056308 0.209827591 0.212207490 0.227451867 0.247692357 0.260514903 0.292100321 0.306054310 0.345546937 0.379918169 0.417154282 0.425514795 0.465003553 0.511300927 0.532405232 0.589306982 0.607600870 0.641637239 0.646825773 0.740024273 0.744542632 0.748899853 0.754027720 0.772751591 0.779484650 0.781161642 0.783091485 0.795973145 0.801840734 0.803826304 0.808954986 0.815618353 0.818891436 0.852695727 0.857380452 0.858115528 0.863133010 0.891702987 0.893049658 0.903900270 0.905562793 0.906969777 0.917959985 0.931436399 0.966454072 1.469622723 1.575093656</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="-2.02824035" y3="-3.22208133" z3="11.50827273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.10983001" y3="-2.1534298" z3="11.25210185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.4819691" y3="-3.29974471" z3="12.46558065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.05465587" y3="-3.60695306" z3="11.67222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32149201" y3="-3.99666226" z3="10.39735706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.22956244" y3="-5.06284323" z3="10.68686387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.29441298" y3="-3.61685966" z3="10.24937478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03418936" y3="-3.93201601" z3="9.04532193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08935435" y3="-4.25797791" z3="9.16230149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.52364944" y3="-4.61087908" z3="8.33626209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.99134711" y3="-2.26047121" z3="7.70131141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21473176" y3="-0.46503683" z3="6.11856525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.71339304" y3="-1.06566956" z3="6.14533631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09359121" y3="0.58033136" z3="6.32575201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80815882" y3="-0.53389207" z3="4.7007221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0958247" y3="-0.06952622" z3="3.98930215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73029472" y3="0.08239204" z3="4.66309984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14757639" y3="-1.95320505" z3="4.24637638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80165703" y3="-2.40939878" z3="5.01013161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22452873" y3="-2.56462705" z3="4.24253702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.83536525" y3="-2.05104502" z3="2.88140684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.77923265" y3="-1.47211635" z3="2.90869486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12800132" y3="-3.10326791" z3="2.70182821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9871107" y3="-1.56916114" z3="1.70404876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.02523226" y3="-2.11320561" z3="1.66493222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.50466105" y3="-1.72777401" z3="0.74003806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.75419337" y3="-0.4932399" z3="1.78541376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.05424137" y3="-3.05048799" z3="7.57666029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.11471811" y3="-0.94648819" z3="7.21465838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.11320304" y3="-0.49724022" z3="7.28453865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.08292978" y3="-2.63777063" z3="8.50916152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55049805" y3="2.83815094" z3="10.05242989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.2074725" y3="3.69286572" z3="9.81333886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.57577348" y3="2.9874051" z3="9.56707986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39486701" y3="2.83217168" z3="11.14718615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.15592456" y3="1.51705318" z3="9.57847898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.14545331" y3="1.37921593" z3="10.04667724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32613435" y3="1.55971228" z3="8.48975299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.29456631" y3="0.29226938" z3="9.88171054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.88548751" y3="-0.63194448" z3="9.78266293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.94800491" y3="0.3383638" z3="10.93984465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04746907" y3="0.16091644" z3="9.00728018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52279745" y3="1.13545119" z3="8.52140037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.51387164" y3="-0.79189646" z3="9.17435811">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0282,-3.2221,11.5083;-2.1098,-2.1534,11.2521;-1.482,-3.2997,12.4656;-3.0547,-3.607,11.6722;-1.3215,-3.9967,10.3974;-1.2296,-5.0628,10.6869;-.2944,-3.6169,10.2494;-2.0342,-3.932,9.0453;-3.0894,-4.258,9.1623;-1.5236,-4.6109,8.3363;-.9913,-2.2605,7.7013;-.2147,-.465,6.1186;.7134,-1.0657,6.1453;.0936,.5803,6.3258;-.8082,-.5339,4.7007;-.0958,-.0695,3.9893;-1.7303,.0824,4.6631;-1.1476,-1.9532,4.2464;-1.8017,-2.4094,5.0101;-.2245,-2.5646,4.2425;-1.8354,-2.051,2.8814;-2.7792,-1.4721,2.9087;-2.128,-3.1033,2.7018;-.9871,-1.5692,1.704;-.0252,-2.1132,1.6649;-1.5047,-1.7278,.74;-.7542,-.4932,1.7854;-.0542,-3.0505,7.5767;-1.1147,-.9465,7.2147;-2.1132,-.4972,7.2845;-2.0829,-2.6378,8.5092;-1.5505,2.8382,10.0524;-2.2075,3.6929,9.8133;-.5758,2.9874,9.5671;-1.3949,2.8322,11.1472;-2.1559,1.5171,9.5785;-3.1455,1.3792,10.0467;-2.3261,1.5597,8.4898;-1.2946,.2923,9.8817;-1.8855,-.6319,9.7827;-.948,.3384,10.9398;-.0475,.1609,9.0073;.5228,1.1355,8.5214;.5139,-.7919,9.1744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605227346991</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">0.004686274386 0.001007392364 0.035571726644 0.008704157104</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007884673 -0.002874555 0.000100338 0.000232529 0.000336679 0.000562888 0.000922820 0.001104733 0.001320177 0.001634781 0.002184683 0.002473345 0.003292171 0.003661190 0.004423059 0.004961560 0.006330138 0.006769669 0.007677475 0.008505404 0.010929269 0.011625622 0.012932393 0.015318844 0.021299246 0.023059344 0.024823419 0.026247912 0.029295457 0.032142133 0.033987249 0.034219750 0.035461680 0.039562906 0.044970471 0.046506246 0.046975457 0.047448865 0.049550004 0.051957983 0.052529037 0.053034939 0.055562364 0.058499520 0.060429623 0.060637848 0.065733345 0.066890907 0.068087186 0.071981572 0.074736245 0.075536571 0.076769026 0.079006106 0.080214046 0.084536473 0.087296657 0.098842071 0.099818366 0.101108761 0.104903919 0.107747218 0.112494454 0.112834668 0.115930711 0.117309864 0.130385553 0.134762495 0.137986046 0.140056703 0.143594175 0.159575654 0.169567115 0.170451297 0.172045482 0.177875722 0.188863622 0.189866526 0.196863061 0.204235970 0.210030041 0.212316494 0.227536061 0.247673512 0.261939274 0.292232854 0.306071375 0.345552648 0.381304743 0.417388723 0.426125348 0.465078355 0.511302056 0.532405433 0.589462288 0.607835160 0.642051237 0.647449358 0.740079542 0.744550134 0.748900432 0.754196520 0.772752726 0.779973087 0.781733940 0.784552241 0.795979791 0.802264121 0.803827482 0.808974873 0.815618185 0.818890784 0.852703237 0.857719290 0.858248905 0.863140042 0.891773104 0.893183897 0.904012081 0.905701284 0.907234124 0.917962014 0.931568688 0.966482239 1.469922278 1.575090665</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="-2.00573192" y3="-3.22455665" z3="11.51081195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.07425828" y3="-2.15435093" z3="11.25599089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.44748076" y3="-3.31003265" z3="12.46231315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.03320015" y3="-3.59744131" z3="11.68490886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32116099" y3="-4.00727295" z3="10.39178541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.23819082" y3="-5.07416195" z3="10.6797877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.29250446" y3="-3.63927714" z3="10.23523503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04238209" y3="-3.93394314" z3="9.04707912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09117684" y3="-4.2599613" z3="9.16553771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.53592089" y3="-4.60693968" z3="8.34087582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.99957109" y3="-2.26341947" z3="7.70329706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21777317" y3="-0.46810356" z3="6.12240843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70926459" y3="-1.0705058" z3="6.15070418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09215579" y3="0.57642137" z3="6.33216503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80719286" y3="-0.53355688" z3="4.70231899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09218685" y3="-0.06886851" z3="3.99324542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72879902" y3="0.08369849" z3="4.66273351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14698867" y3="-1.95211181" z3="4.24617559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80178121" y3="-2.40831765" z3="5.00921138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22425249" y3="-2.56396804" z3="4.24274697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8336152" y3="-2.04841607" z3="2.88065432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.777412" y3="-1.46942796" z3="2.90781562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12613843" y3="-3.10040149" z3="2.69964232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.98385625" y3="-1.56507953" z3="1.70509685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.02214349" y3="-2.10939324" z3="1.66663626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.50007617" y3="-1.72190519" z3="0.74008094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.75062481" y3="-0.48942528" z3="1.78860323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.06342116" y3="-3.05439677" z3="7.57857847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.12217765" y3="-0.95008109" z3="7.21495491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1202184" y3="-0.49979021" z3="7.28260789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.09041186" y3="-2.63956171" z3="8.5125443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55039561" y3="2.84277049" z3="10.04463394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19827255" y3="3.70562368" z3="9.78828214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56323912" y3="2.97935669" z3="9.5697586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.41025377" y3="2.84036342" z3="11.14445912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.15998439" y3="1.52313067" z3="9.57232611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.1636385" y3="1.39630099" z3="10.02986419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31753631" y3="1.56426067" z3="8.47822007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.30527714" y3="0.29559269" z3="9.88531667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.89483563" y3="-0.62746515" z3="9.78560147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.96172983" y3="0.34693711" z3="10.94049246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05613249" y3="0.15728548" z3="9.01733244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52319138" y3="1.1277948" z3="8.53283947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.49896977" y3="-0.79801612" z3="9.18669889">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.0057,-3.2246,11.5108;-2.0743,-2.1544,11.256;-1.4475,-3.31,12.4623;-3.0332,-3.5974,11.6849;-1.3212,-4.0073,10.3918;-1.2382,-5.0742,10.6798;-.2925,-3.6393,10.2352;-2.0424,-3.9339,9.0471;-3.0912,-4.26,9.1655;-1.5359,-4.6069,8.3409;-.9996,-2.2634,7.7033;-.2178,-.4681,6.1224;.7093,-1.0705,6.1507;.0922,.5764,6.3322;-.8072,-.5336,4.7023;-.0922,-.0689,3.9932;-1.7288,.0837,4.6627;-1.147,-1.9521,4.2462;-1.8018,-2.4083,5.0092;-.2243,-2.564,4.2427;-1.8336,-2.0484,2.8807;-2.7774,-1.4694,2.9078;-2.1261,-3.1004,2.6996;-.9839,-1.5651,1.7051;-.0221,-2.1094,1.6666;-1.5001,-1.7219,.7401;-.7506,-.4894,1.7886;-.0634,-3.0544,7.5786;-1.1222,-.9501,7.215;-2.1202,-.4998,7.2826;-2.0904,-2.6396,8.5125;-1.5504,2.8428,10.0446;-2.1983,3.7056,9.7883;-.5632,2.9794,9.5698;-1.4103,2.8404,11.1445;-2.16,1.5231,9.5723;-3.1636,1.3963,10.0299;-2.3175,1.5643,8.4782;-1.3053,.2956,9.8853;-1.8948,-.6275,9.7856;-.9617,.3469,10.9405;-.0561,.1573,9.0173;.5232,1.1278,8.5328;.499,-.798,9.1867;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605259865899</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">0.004501157737 0.001064878272 0.027478360876 0.008703555634</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008026256 -0.003472696 0.000101889 0.000232651 0.000359750 0.000569394 0.000976639 0.001112361 0.001404746 0.001687548 0.002200100 0.002484563 0.003293472 0.003705477 0.004464526 0.004958227 0.006331078 0.006825689 0.008027232 0.008494880 0.011148209 0.011960341 0.014344121 0.015322723 0.021332248 0.023086453 0.024845618 0.026348079 0.029295971 0.032142649 0.034005727 0.034220521 0.035473109 0.039564139 0.044979971 0.046515123 0.047009427 0.047818006 0.049596884 0.051958362 0.052555548 0.053603183 0.055567397 0.058548453 0.060528824 0.061060362 0.065777165 0.066889123 0.068318774 0.071991395 0.074733366 0.075535902 0.076774593 0.079018184 0.080216374 0.084547233 0.087295201 0.098937981 0.099821391 0.101250800 0.105062291 0.107822529 0.112495127 0.112835748 0.116054407 0.117316613 0.130385361 0.134765746 0.138001370 0.140336428 0.143593845 0.159574431 0.169839581 0.170460134 0.172112769 0.177952083 0.189064571 0.189947781 0.196900533 0.204320326 0.210008960 0.212404713 0.227601613 0.247660166 0.262108961 0.292224783 0.306137364 0.345857394 0.383124775 0.418129202 0.427451922 0.465295273 0.511550125 0.532405456 0.589815442 0.608421459 0.642184596 0.648272010 0.740186739 0.744561631 0.748900398 0.754576763 0.772752691 0.780038695 0.781864576 0.786403991 0.795979080 0.802998438 0.803835154 0.809027304 0.815635061 0.819070207 0.852703065 0.857849400 0.858459239 0.863143870 0.892085772 0.893234876 0.904015968 0.906095083 0.907510375 0.917963826 0.931688244 0.966512277 1.470050583 1.575089010</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.98345835" y3="-3.23130764" z3="11.50798683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.04979072" y3="-2.16446852" z3="11.24927351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.42619183" y3="-3.31625073" z3="12.45482919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00867234" y3="-3.59982822" z3="11.69032165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31033586" y3="-4.01418263" z3="10.38866074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.23296805" y3="-5.08006471" z3="10.67792506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.28357392" y3="-3.65073813" z3="10.22219172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0474" y3="-3.93604614" z3="9.05095108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10649716" y3="-4.24648583" z3="9.1900949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.56339925" y3="-4.62209798" z3="8.32719892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.00259829" y3="-2.26656846" z3="7.707366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21803319" y3="-0.4708302" z3="6.12894085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70782655" y3="-1.07480835" z3="6.15706923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09344355" y3="0.5728335" z3="6.34006293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80651621" y3="-0.53429867" z3="4.70864908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08970624" y3="-0.06971103" z3="4.00145324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72701749" y3="0.0844717" z3="4.66791551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14724803" y3="-1.95160396" z3="4.24855166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80381644" y3="-2.40938755" z3="5.00935877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22512171" y3="-2.56434848" z3="4.24488259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.83192495" y3="-2.04439993" z3="2.88139134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.77516643" y3="-1.46452155" z3="2.90798641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12537333" y3="-3.09577215" z3="2.69799103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.98035922" y3="-1.56020774" z3="1.70742323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.01917109" y3="-2.10543131" z3="1.66901432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4958373" y3="-1.71535635" z3="0.74172296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.74628263" y3="-0.48489691" z3="1.79224751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.069574" y3="-3.06006273" z3="7.57778468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1209282" y3="-0.94968519" z3="7.22362933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.11948187" y3="-0.49982538" z3="7.28892197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.09179769" y3="-2.64042187" z3="8.51762804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54934484" y3="2.85007351" z3="10.03490382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19388248" y3="3.70988833" z3="9.77981103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56617147" y3="2.98580687" z3="9.56281076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.41125497" y3="2.84901324" z3="11.13251863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.16352533" y3="1.53337292" z3="9.55924001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.16504441" y3="1.41036513" z3="10.01257736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31584063" y3="1.57370281" z3="8.46606163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.31880313" y3="0.29964539" z3="9.88137334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.91796925" y3="-0.6196245" z3="9.78541882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.9827838" y3="0.35135261" z3="10.94149556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06577913" y3="0.14720782" z3="9.01880929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52351368" y3="1.11453445" z3="8.53651124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48549563" y3="-0.80964813" z3="9.20141712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.9835,-3.2313,11.508;-2.0498,-2.1645,11.2493;-1.4262,-3.3163,12.4548;-3.0087,-3.5998,11.6903;-1.3103,-4.0142,10.3887;-1.233,-5.0801,10.6779;-.2836,-3.6507,10.2222;-2.0474,-3.936,9.051;-3.1065,-4.2465,9.1901;-1.5634,-4.6221,8.3272;-1.0026,-2.2666,7.7074;-.218,-.4708,6.1289;.7078,-1.0748,6.1571;.0934,.5728,6.3401;-.8065,-.5343,4.7086;-.0897,-.0697,4.0015;-1.727,.0845,4.6679;-1.1472,-1.9516,4.2486;-1.8038,-2.4094,5.0094;-.2251,-2.5643,4.2449;-1.8319,-2.0444,2.8814;-2.7752,-1.4645,2.908;-2.1254,-3.0958,2.698;-.9804,-1.5602,1.7074;-.0192,-2.1054,1.669;-1.4958,-1.7154,.7417;-.7463,-.4849,1.7922;-.0696,-3.0601,7.5778;-1.1209,-.9497,7.2236;-2.1195,-.4998,7.2889;-2.0918,-2.6404,8.5176;-1.5493,2.8501,10.0349;-2.1939,3.7099,9.7798;-.5662,2.9858,9.5628;-1.4113,2.849,11.1325;-2.1635,1.5334,9.5592;-3.165,1.4104,10.0126;-2.3158,1.5737,8.4661;-1.3188,.2996,9.8814;-1.918,-.6196,9.7854;-.9828,.3514,10.9415;-.0658,.1472,9.0188;.5235,1.1145,8.5365;.4855,-.8096,9.2014;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605266413323</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">0.006616726092 0.001261996062 0.040023520540 0.008703143338</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008564347 -0.004664748 0.000101819 0.000232674 0.000377190 0.000576722 0.001056223 0.001145719 0.001476560 0.001801084 0.002343922 0.002548003 0.003309539 0.003956771 0.004519528 0.004985652 0.006341134 0.006927697 0.008031065 0.008588543 0.011286659 0.012686696 0.015312349 0.017319807 0.021393811 0.023088687 0.025035730 0.026473985 0.029295916 0.032142777 0.034005701 0.034230346 0.035526923 0.039563629 0.044979114 0.046516950 0.047007839 0.048477307 0.049611669 0.051958301 0.052556114 0.053653769 0.055612378 0.058594066 0.060562408 0.061653427 0.065823979 0.066925790 0.068299099 0.072002375 0.074739875 0.075541154 0.076955456 0.079367771 0.080306793 0.084568461 0.087302340 0.099050589 0.099831136 0.101268666 0.105434844 0.107935827 0.112495515 0.112838246 0.116245974 0.117357839 0.130388010 0.134798910 0.138011887 0.140413919 0.143595569 0.159573300 0.170030222 0.170468232 0.172253883 0.178151804 0.189073700 0.190350429 0.197221358 0.204317212 0.210076624 0.212446165 0.227638781 0.247700669 0.262125606 0.292278957 0.306233849 0.346626866 0.383593062 0.419328375 0.431371789 0.466176204 0.511737313 0.532437419 0.590358940 0.609622237 0.642352221 0.648677564 0.740370900 0.744568223 0.748902528 0.754717370 0.772761166 0.780232261 0.781915015 0.787665009 0.796428157 0.803649838 0.803882549 0.809157459 0.815649165 0.819584930 0.852712011 0.857857910 0.858901142 0.863152171 0.892310863 0.893239345 0.904025967 0.906203133 0.907743175 0.917999880 0.931756142 0.966591401 1.470330163 1.575151586</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.96390603" y3="-3.2290258" z3="11.51342452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.01501797" y3="-2.15425867" z3="11.26334992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.38616831" y3="-3.3305472" z3="12.4557341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.99983091" y3="-3.57828926" z3="11.70625615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31481228" y3="-4.02582005" z3="10.38115357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2443751" y3="-5.09372547" z3="10.66883819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.28106441" y3="-3.67613861" z3="10.20282581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05796396" y3="-3.93973405" z3="9.05047183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10685459" y3="-4.25383632" z3="9.18671528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57180669" y3="-4.61612832" z3="8.33543807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0104891" y3="-2.27110525" z3="7.70723154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22186771" y3="-0.47516142" z3="6.1312939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70370641" y3="-1.07951593" z3="6.16183402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0897715" y3="0.56808489" z3="6.3450255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80494167" y3="-0.53486681" z3="4.70824957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08583055" y3="-0.07006658" z3="4.00363001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72479334" y3="0.08477381" z3="4.66674678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14626547" y3="-1.95139207" z3="4.24678492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80363112" y3="-2.40886177" z3="5.00690915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22464799" y3="-2.56494221" z3="4.24371838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.82975814" y3="-2.04222574" z3="2.8792558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.77284005" y3="-1.46200067" z3="2.90600655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12338554" y3="-3.09324657" z3="2.69418337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.97685499" y3="-1.55643619" z3="1.70693755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.01551165" y3="-2.10151556" z3="1.66911104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.49107545" y3="-1.71029513" z3="0.7403814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.74290246" y3="-0.48117129" z3="1.79380205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.07703137" y3="-3.06612903" z3="7.58167969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.13282083" y3="-0.96084237" z3="7.21620511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.12813627" y3="-0.50519003" z3="7.28735961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.10041895" y3="-2.64301062" z3="8.52131209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55222075" y3="2.85627735" z3="10.02809513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19401456" y3="3.7183578" z3="9.77010659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56596401" y3="2.9907012" z3="9.55981269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.41633558" y3="2.8564689" z3="11.12603635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.16454254" y3="1.53946085" z3="9.55308015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.16786906" y3="1.41998538" z3="10.0020011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31211116" y3="1.57539174" z3="8.4595837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.3259871" y3="0.30481571" z3="9.88378285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.92907544" y3="-0.61216463" z3="9.7770542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.001305" y3="0.35291869" z3="10.94932492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06172501" y3="0.1512749" z3="9.03822748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52730344" y3="1.11054956" z3="8.55205027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47701002" y3="-0.81202985" z3="9.21135196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.9639,-3.229,11.5134;-2.015,-2.1543,11.2633;-1.3862,-3.3305,12.4557;-2.9998,-3.5783,11.7063;-1.3148,-4.0258,10.3812;-1.2444,-5.0937,10.6688;-.2811,-3.6761,10.2028;-2.058,-3.9397,9.0505;-3.1069,-4.2538,9.1867;-1.5718,-4.6161,8.3354;-1.0105,-2.2711,7.7072;-.2219,-.4752,6.1313;.7037,-1.0795,6.1618;.0898,.5681,6.345;-.8049,-.5349,4.7082;-.0858,-.0701,4.0036;-1.7248,.0848,4.6667;-1.1463,-1.9514,4.2468;-1.8036,-2.4089,5.0069;-.2246,-2.5649,4.2437;-1.8298,-2.0422,2.8793;-2.7728,-1.462,2.906;-2.1234,-3.0932,2.6942;-.9769,-1.5564,1.7069;-.0155,-2.1015,1.6691;-1.4911,-1.7103,.7404;-.7429,-.4812,1.7938;-.077,-3.0661,7.5817;-1.1328,-.9608,7.2162;-2.1281,-.5052,7.2874;-2.1004,-2.643,8.5213;-1.5522,2.8563,10.0281;-2.194,3.7184,9.7701;-.566,2.9907,9.5598;-1.4163,2.8565,11.126;-2.1645,1.5395,9.5531;-3.1679,1.42,10.002;-2.3121,1.5754,8.4596;-1.326,.3048,9.8838;-1.9291,-.6122,9.7771;-1.0013,.3529,10.9493;-.0617,.1513,9.0382;.5273,1.1105,8.5521;.477,-.812,9.2114;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605272995768</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">0.006988943869 0.001559059009 0.030194702644 0.008704445746</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.009801989 -0.004608862 0.000102139 0.000235490 0.000381190 0.000585747 0.001073799 0.001187611 0.001483615 0.001804829 0.002413077 0.002569040 0.003332285 0.003960327 0.004516460 0.005001088 0.006342049 0.007241495 0.008136644 0.008638965 0.011374774 0.013637997 0.015352522 0.020109928 0.021497487 0.023089452 0.025521504 0.026709218 0.029314392 0.032142727 0.034039165 0.034266952 0.035617629 0.039568194 0.044992183 0.046517244 0.047068960 0.048638279 0.049632658 0.051958490 0.052566651 0.053983318 0.055709717 0.058612990 0.060607606 0.062024053 0.065912265 0.067135936 0.068632905 0.072012147 0.074746284 0.075561825 0.077060282 0.079762172 0.081012214 0.084567959 0.087323571 0.099131714 0.099842071 0.101300895 0.105893213 0.108024973 0.112495575 0.112990449 0.116484846 0.117425037 0.130436965 0.134969363 0.138017603 0.140468846 0.143603015 0.159572798 0.170017010 0.170514925 0.172329040 0.178440914 0.189113472 0.190771692 0.197733570 0.204872051 0.210318152 0.212454293 0.227683887 0.247823829 0.262371932 0.292413713 0.306280495 0.347347536 0.384050869 0.419830019 0.436270205 0.467499607 0.512006148 0.532576432 0.590644371 0.610667123 0.643938780 0.648669909 0.740543081 0.744569551 0.748903937 0.754718812 0.772788842 0.780857344 0.782777269 0.787921697 0.797935088 0.803799601 0.804147405 0.809171719 0.815653864 0.819810911 0.852720479 0.857869997 0.859745744 0.863181363 0.892336829 0.893554343 0.904106084 0.906209829 0.907759142 0.918072410 0.931753739 0.966680967 1.472769212 1.575513805</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.93928643" y3="-3.23166286" z3="11.51335486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.98482327" y3="-2.16096627" z3="11.25923723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.36700014" y3="-3.33197912" z3="12.45008374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.97178043" y3="-3.57426893" z3="11.71164706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30580667" y3="-4.03309138" z3="10.37849847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2489771" y3="-5.1041798" z3="10.66227462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.27201129" y3="-3.69496218" z3="10.19425447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06452575" y3="-3.93792856" z3="9.05335943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12215013" y3="-4.23811702" z3="9.20421396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59781005" y3="-4.62486153" z3="8.32227392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.01372857" y3="-2.27173202" z3="7.71162617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22036906" y3="-0.47615073" z3="6.13642423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.70407367" y3="-1.0822254" z3="6.16631654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09280477" y3="0.56642367" z3="6.35023211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80487862" y3="-0.53561837" z3="4.71464885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08613899" y3="-0.07015558" z3="4.01033519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72445926" y3="0.08428994" z3="4.67359858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1459622" y3="-1.9512659" z3="4.25003426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80468721" y3="-2.41031748" z3="5.00813199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22452109" y3="-2.56506391" z3="4.2466549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.82774769" y3="-2.03938701" z3="2.88123841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7704881" y3="-1.45863974" z3="2.90762681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12178607" y3="-3.08989397" z3="2.69404503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.97329093" y3="-1.55232999" z3="1.71048327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.01222454" y3="-2.09782877" z3="1.6725149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.48675316" y3="-1.70459815" z3="0.74323277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.73893284" y3="-0.47729486" z3="1.79889283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.08566812" y3="-3.07061085" z3="7.57832018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.12730641" y3="-0.95368185" z3="7.22826313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.12507847" y3="-0.50228964" z3="7.29179815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.10186342" y3="-2.63930434" z3="8.52620536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55271929" y3="2.85759271" z3="10.02073062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18596825" y3="3.72675071" z3="9.74906159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55650315" y3="2.97974666" z3="9.56091641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.42964527" y3="2.86059829" z3="11.12220296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17175558" y3="1.54215691" z3="9.54641383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.18423833" y3="1.43095768" z3="9.98650557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30891862" y3="1.57920441" z3="8.44933687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.33998776" y3="0.30594636" z3="9.88049153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.93871174" y3="-0.61009489" z3="9.78036155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.01043633" y3="0.3611892" z3="10.93876007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.08237474" y3="0.14123454" z3="9.03100239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52574431" y3="1.1016777" z3="8.55189848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46033057" y3="-0.81788035" z3="9.2248696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.9393,-3.2317,11.5134;-1.9848,-2.161,11.2592;-1.367,-3.332,12.4501;-2.9718,-3.5743,11.7116;-1.3058,-4.0331,10.3785;-1.249,-5.1042,10.6623;-.272,-3.695,10.1943;-2.0645,-3.9379,9.0534;-3.1222,-4.2381,9.2042;-1.5978,-4.6249,8.3223;-1.0137,-2.2717,7.7116;-.2204,-.4762,6.1364;.7041,-1.0822,6.1663;.0928,.5664,6.3502;-.8049,-.5356,4.7146;-.0861,-.0702,4.0103;-1.7245,.0843,4.6736;-1.146,-1.9513,4.25;-1.8047,-2.4103,5.0081;-.2245,-2.5651,4.2467;-1.8277,-2.0394,2.8812;-2.7705,-1.4586,2.9076;-2.1218,-3.0899,2.694;-.9733,-1.5523,1.7105;-.0122,-2.0978,1.6725;-1.4868,-1.7046,.7432;-.7389,-.4773,1.7989;-.0857,-3.0706,7.5783;-1.1273,-.9537,7.2283;-2.1251,-.5023,7.2918;-2.1019,-2.6393,8.5262;-1.5527,2.8576,10.0207;-2.186,3.7268,9.7491;-.5565,2.9797,9.5609;-1.4296,2.8606,11.1222;-2.1718,1.5422,9.5464;-3.1842,1.431,9.9865;-2.3089,1.5792,8.4493;-1.34,.3059,9.8805;-1.9387,-.6101,9.7804;-1.0104,.3612,10.9388;-.0824,.1412,9.031;.5257,1.1017,8.5519;.4603,-.8179,9.2249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605323233566</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">0.009977385302 0.001620073447 0.036064461448 0.008704289351</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.010934724 -0.003702358 0.000105246 0.000245252 0.000383565 0.000586815 0.001074693 0.001186676 0.001546159 0.001953225 0.002411866 0.002581162 0.003332335 0.004021936 0.004587446 0.005000892 0.006344302 0.007437295 0.008233796 0.008635567 0.011392429 0.014118380 0.015480379 0.020329999 0.021534466 0.023095248 0.025632413 0.026907015 0.029377687 0.032142973 0.034143123 0.034363908 0.035648156 0.039573659 0.045014635 0.046519331 0.047238010 0.048698646 0.049705096 0.051958614 0.052577360 0.054997227 0.056005030 0.058614063 0.060633465 0.062375103 0.065960273 0.067339677 0.068652347 0.072252388 0.074745092 0.075593890 0.077051268 0.079747306 0.081555304 0.084574973 0.087357084 0.099140499 0.099842381 0.101463123 0.106121109 0.108038898 0.112496491 0.113497840 0.116636353 0.117455595 0.130481836 0.135101173 0.138017227 0.141013142 0.143608401 0.159573709 0.170109522 0.170859076 0.172359246 0.178549603 0.189191292 0.190844686 0.197721493 0.205856891 0.210286145 0.212475488 0.227769865 0.247776286 0.262334839 0.292398783 0.306278320 0.347358671 0.385717007 0.419844945 0.437800075 0.467749121 0.513785971 0.532669496 0.590651913 0.610845777 0.645841897 0.649257079 0.740573167 0.744570116 0.748904005 0.754719467 0.772814239 0.781053219 0.784666621 0.787975035 0.798582624 0.803808289 0.804304654 0.809297682 0.815712864 0.819808070 0.852720507 0.857972698 0.860652542 0.863260514 0.892359861 0.893955119 0.904130911 0.906409391 0.908064987 0.918127587 0.931753946 0.966775703 1.478066480 1.576524963</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.91823392" y3="-3.23642659" z3="11.5122296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.95662765" y3="-2.16811509" z3="11.25318905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.33093568" y3="-3.33984197" z3="12.44329455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.95055611" y3="-3.57126798" z3="11.72629225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30315512" y3="-4.04197185" z3="10.37344045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24844101" y3="-5.10878549" z3="10.66160023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.27062672" y3="-3.70988631" z3="10.17723888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.07217447" y3="-3.94121599" z3="9.05682971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12706242" y3="-4.23801896" z3="9.21668136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.6128231" y3="-4.6243351" z3="8.32465409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.02316532" y3="-2.27664305" z3="7.71222414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2228849" y3="-0.48170078" z3="6.14125757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6996841" y3="-1.09072448" z3="6.17282783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.093538" y3="0.55969042" z3="6.35768191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80307763" y3="-0.53606094" z3="4.71671566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08113979" y3="-0.07068521" z3="4.01513263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72158883" y3="0.08566041" z3="4.67444729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14609173" y3="-1.95044916" z3="4.25010672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80608743" y3="-2.40916077" z3="5.00710935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22565914" y3="-2.56572401" z3="4.24733855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.82629077" y3="-2.0354015" z3="2.88054097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76848071" y3="-1.45375916" z3="2.90692311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12109167" y3="-3.08526761" z3="2.69089351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96944221" y3="-1.54660138" z3="1.71233671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00901127" y3="-2.09324166" z3="1.67499127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.481365" y3="-1.69567472" z3="0.74370186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.733714" y3="-0.47209303" z3="1.80409103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.09645434" y3="-3.07803008" z3="7.57888249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.13778482" y3="-0.96377408" z3="7.22481842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.13172848" y3="-0.50417318" z3="7.29228046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.10981388" y3="-2.64263998" z3="8.5318202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55179721" y3="2.86540265" z3="10.01046457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18251002" y3="3.73039951" z3="9.73932481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5590529" y3="2.98822461" z3="9.55494991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.43323915" y3="2.86892801" z3="11.11112198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17251277" y3="1.55318693" z3="9.53208163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.18316214" y3="1.44596879" z3="9.96799048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30499156" y3="1.58622302" z3="8.43689575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.34964627" y3="0.31066601" z3="9.8808532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.95973942" y3="-0.60164878" z3="9.77773451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.03552415" y3="0.36507035" z3="10.94954167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.07802749" y3="0.13922644" z3="9.04799757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52329379" y3="1.09142868" z3="8.56537521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45083351" y3="-0.82736962" z3="9.2364697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.9182,-3.2364,11.5122;-1.9566,-2.1681,11.2532;-1.3309,-3.3398,12.4433;-2.9506,-3.5713,11.7263;-1.3032,-4.042,10.3734;-1.2484,-5.1088,10.6616;-.2706,-3.7099,10.1772;-2.0722,-3.9412,9.0568;-3.1271,-4.238,9.2167;-1.6128,-4.6243,8.3247;-1.0232,-2.2766,7.7122;-.2229,-.4817,6.1413;.6997,-1.0907,6.1728;.0935,.5597,6.3577;-.8031,-.5361,4.7167;-.0811,-.0707,4.0151;-1.7216,.0857,4.6744;-1.1461,-1.9504,4.2501;-1.8061,-2.4092,5.0071;-.2257,-2.5657,4.2473;-1.8263,-2.0354,2.8805;-2.7685,-1.4538,2.9069;-2.1211,-3.0853,2.6909;-.9694,-1.5466,1.7123;-.009,-2.0932,1.675;-1.4814,-1.6957,.7437;-.7337,-.4721,1.8041;-.0965,-3.078,7.5789;-1.1378,-.9638,7.2248;-2.1317,-.5042,7.2923;-2.1098,-2.6426,8.5318;-1.5518,2.8654,10.0105;-2.1825,3.7304,9.7393;-.5591,2.9882,9.5549;-1.4332,2.8689,11.1111;-2.1725,1.5532,9.5321;-3.1832,1.446,9.968;-2.305,1.5862,8.4369;-1.3496,.3107,9.8809;-1.9597,-.6016,9.7777;-1.0355,.3651,10.9495;-.078,.1392,9.048;.5233,1.0914,8.5654;.4508,-.8274,9.2365;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605376365240</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">0.010970200549 0.001470905307 0.040590328780 0.008702807891</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.011073477 -0.003722945 0.000105093 0.000246882 0.000385329 0.000589620 0.001081689 0.001195629 0.001578654 0.002060557 0.002435904 0.002729803 0.003451586 0.004168479 0.004783736 0.005005267 0.006343738 0.007569680 0.008227564 0.008685437 0.011407465 0.014198575 0.015513628 0.020447221 0.021533533 0.023100138 0.025632732 0.026973371 0.029382635 0.032144152 0.034193346 0.034495542 0.035652154 0.039575517 0.045030901 0.046519811 0.047398938 0.048901813 0.049752065 0.051958499 0.052576354 0.055340103 0.056427279 0.058616313 0.060624001 0.062470260 0.065962135 0.067373594 0.068790897 0.072626036 0.074752635 0.075621296 0.077226321 0.079765978 0.081628208 0.084598383 0.087399940 0.099139908 0.099843211 0.101597334 0.106180984 0.108038051 0.112496526 0.114157222 0.116632273 0.117479627 0.130485778 0.135116214 0.138018526 0.141593934 0.143611374 0.159578746 0.170158868 0.171149620 0.172355485 0.178535643 0.189181363 0.190847498 0.197877139 0.206364499 0.210366914 0.212584066 0.227919444 0.247774916 0.262582152 0.292475065 0.306290072 0.347368058 0.386383416 0.419843693 0.437835763 0.467744259 0.515259562 0.532668254 0.590651857 0.610865704 0.646544948 0.650617190 0.740574824 0.744570707 0.748904518 0.754768071 0.772823973 0.781079295 0.785734621 0.788625319 0.798584768 0.803808053 0.804386985 0.809736688 0.815727956 0.819807650 0.852720503 0.858092898 0.861219200 0.863357408 0.892356686 0.894179308 0.904181195 0.906464033 0.908431595 0.918146622 0.931753379 0.966822047 1.484731939 1.577633475</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.8936412" y3="-3.23441862" z3="11.51413025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91603732" y3="-2.15739996" z3="11.26469831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.29850185" y3="-3.35366909" z3="12.44008964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.93360259" y3="-3.54952067" z3="11.73329971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30093817" y3="-4.05136235" z3="10.36801892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.25882728" y3="-5.1218854" z3="10.65447844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.26358652" y3="-3.733645" z3="10.15969516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.081023" y3="-3.94352052" z3="9.05905288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13736117" y3="-4.23254645" z3="9.22811118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.63552835" y3="-4.63368147" z3="8.31974413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.02783519" y3="-2.2798059" z3="7.71532144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22594166" y3="-0.48451631" z3="6.14533441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69580383" y3="-1.09441712" z3="6.17809972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09094442" y3="0.55607513" z3="6.36411294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80210519" y3="-0.53669438" z3="4.71952143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07744178" y3="-0.07151849" z3="4.02066253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71957382" y3="0.08638123" z3="4.67486383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1453608" y3="-1.95009945" z3="4.24975975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80682003" y3="-2.40964813" z3="5.00519415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22529395" y3="-2.56595818" z3="4.24710059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.82370635" y3="-2.03252149" z3="2.87902277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76584245" y3="-1.45075566" z3="2.90508614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11848352" y3="-3.0819983" z3="2.68718989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96525842" y3="-1.54211146" z3="1.71271408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00485849" y3="-2.08887018" z3="1.67568271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47594605" y3="-1.68969825" z3="0.74336887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72959669" y3="-0.46787993" z3="1.80614205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.10295484" y3="-3.08242393" z3="7.58004411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1413281" y3="-0.96457672" z3="7.22850802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.13615911" y3="-0.50769836" z3="7.29407961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1131095" y3="-2.64328508" z3="8.5360789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55654405" y3="2.86921368" z3="10.00347565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18191752" y3="3.73920541" z3="9.72472358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5585721" y3="2.98607161" z3="9.55252556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.44133319" y3="2.87731309" z3="11.10353629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17707864" y3="1.55604647" z3="9.52842557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.19377339" y3="1.45464442" z3="9.95657814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29986358" y3="1.58625051" z3="8.4298686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.36054015" y3="0.31484872" z3="9.88193406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.96890824" y3="-0.59660542" z3="9.77679822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.04705692" y3="0.37137642" z3="10.94666343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.09087977" y3="0.1342996" z3="9.05397065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53359338" y3="1.0835517" z3="8.57456035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.43442752" y3="-0.83315838" z3="9.2501062">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.8936,-3.2344,11.5141;-1.916,-2.1574,11.2647;-1.2985,-3.3537,12.4401;-2.9336,-3.5495,11.7333;-1.3009,-4.0514,10.368;-1.2588,-5.1219,10.6545;-.2636,-3.7336,10.1597;-2.081,-3.9435,9.0591;-3.1374,-4.2325,9.2281;-1.6355,-4.6337,8.3197;-1.0278,-2.2798,7.7153;-.2259,-.4845,6.1453;.6958,-1.0944,6.1781;.0909,.5561,6.3641;-.8021,-.5367,4.7195;-.0774,-.0715,4.0207;-1.7196,.0864,4.6749;-1.1454,-1.9501,4.2498;-1.8068,-2.4096,5.0052;-.2253,-2.566,4.2471;-1.8237,-2.0325,2.879;-2.7658,-1.4508,2.9051;-2.1185,-3.082,2.6872;-.9653,-1.5421,1.7127;-.0049,-2.0889,1.6757;-1.4759,-1.6897,.7434;-.7296,-.4679,1.8061;-.103,-3.0824,7.58;-1.1413,-.9646,7.2285;-2.1362,-.5077,7.2941;-2.1131,-2.6433,8.5361;-1.5565,2.8692,10.0035;-2.1819,3.7392,9.7247;-.5586,2.9861,9.5525;-1.4413,2.8773,11.1035;-2.1771,1.556,9.5284;-3.1938,1.4546,9.9566;-2.2999,1.5863,8.4299;-1.3605,.3148,9.8819;-1.9689,-.5966,9.7768;-1.0471,.3714,10.9467;-.0909,.1343,9.054;.5336,1.0836,8.5746;.4344,-.8332,9.2501;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605398914530</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">0.012715314511 0.001625290197 0.030977456118 0.008703588169</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.011163927 -0.004045330 0.000105135 0.000246879 0.000389621 0.000599139 0.001089356 0.001223676 0.001628773 0.002059684 0.002445243 0.002831328 0.003710471 0.004267990 0.004920462 0.005007644 0.006352139 0.007581105 0.008297275 0.008719274 0.011567434 0.014199658 0.015517053 0.021055956 0.021535990 0.023107035 0.025749633 0.027032219 0.029412700 0.032145119 0.034207442 0.034615157 0.035663577 0.039603286 0.045049232 0.046519753 0.047770359 0.048868714 0.049771336 0.051959567 0.052578542 0.055381363 0.056583823 0.058621525 0.060652195 0.062494488 0.065966010 0.067369878 0.069280202 0.072972373 0.074757452 0.075632203 0.077462623 0.079808438 0.081624169 0.084609806 0.087455653 0.099148817 0.099844580 0.101671910 0.106270332 0.108038609 0.112496546 0.114825798 0.116651392 0.117579285 0.130492941 0.135118446 0.138026863 0.141953366 0.143613912 0.159608938 0.170201007 0.171127713 0.172355245 0.178569036 0.189291876 0.190924866 0.198549567 0.206468370 0.210812031 0.212956115 0.228115246 0.247805686 0.263300924 0.292666639 0.306299142 0.347440465 0.386369529 0.419847487 0.437887091 0.467832605 0.515769171 0.532754001 0.590719780 0.610975218 0.646871496 0.651900815 0.740574792 0.744570623 0.748904501 0.754888428 0.772827556 0.781088437 0.786200185 0.789415349 0.799174185 0.803809932 0.804463253 0.810298519 0.815745552 0.820240245 0.852723441 0.858103981 0.861459223 0.863419454 0.892364647 0.894263077 0.904191285 0.906486161 0.908550958 0.918157784 0.931752539 0.966849829 1.492595519 1.578944970</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.86726174" y3="-3.23489699" z3="11.51448124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.88884" y3="-2.1694152" z3="11.25180155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.27111454" y3="-3.34749991" z3="12.43350529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.90262514" y3="-3.54503138" z3="11.74791662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29583726" y3="-4.05985885" z3="10.36322412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26401616" y3="-5.13067604" z3="10.6487233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.25711538" y3="-3.75585506" z3="10.14463074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09142481" y3="-3.94299098" z3="9.06149562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14659518" y3="-4.22474263" z3="9.23891177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.65599742" y3="-4.63242077" z3="8.322082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0335376" y3="-2.28315878" z3="7.71737161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22472264" y3="-0.48760465" z3="6.15113018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69592501" y3="-1.09914407" z3="6.18327688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09371924" y3="0.5522961" z3="6.37062726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80149905" y3="-0.53741451" z3="4.7256137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07686421" y3="-0.07171952" z3="4.02762976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71822898" y3="0.0865473" z3="4.68248217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14574048" y3="-1.94953748" z3="4.25263572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80900199" y3="-2.41020829" z3="5.00575305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22643858" y3="-2.56648951" z3="4.25013979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.82189548" y3="-2.02825956" z3="2.88043855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76335231" y3="-1.4453905" z3="2.90599423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11765295" y3="-3.07697823" z3="2.68599033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96130551" y3="-1.53663318" z3="1.71611866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00140183" y3="-2.08425925" z3="1.67911252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4710188" y3="-1.68203367" z3="0.74582999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72469718" y3="-0.46270162" z3="1.81170929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.11292097" y3="-3.09057392" z3="7.57811333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.14118536" y3="-0.96706828" z3="7.23405091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.13444105" y3="-0.50590816" z3="7.29994337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.11932556" y3="-2.64249822" z3="8.54000386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55521805" y3="2.87277203" z3="9.99356218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.17387415" y3="3.74424252" z3="9.70612362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55137815" y3="2.98213316" z3="9.55200998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.45342672" y3="2.88168532" z3="11.09738809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18137692" y3="1.5622856" z3="9.51486346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.19964583" y3="1.46576948" z3="9.9374556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29905505" y3="1.59178055" z3="8.41764993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.37271038" y3="0.31601524" z3="9.87845423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.98629738" y3="-0.59252825" z3="9.77707263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.06654176" y3="0.37637152" z3="10.94770113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.09631464" y3="0.12803056" z3="9.05776972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51926567" y3="1.0732546" z3="8.57925445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.42462547" y3="-0.8402992" z3="9.26233044">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.8673,-3.2349,11.5145;-1.8888,-2.1694,11.2518;-1.2711,-3.3475,12.4335;-2.9026,-3.545,11.7479;-1.2958,-4.0599,10.3632;-1.264,-5.1307,10.6487;-.2571,-3.7559,10.1446;-2.0914,-3.943,9.0615;-3.1466,-4.2247,9.2389;-1.656,-4.6324,8.3221;-1.0335,-2.2832,7.7174;-.2247,-.4876,6.1511;.6959,-1.0991,6.1833;.0937,.5523,6.3706;-.8015,-.5374,4.7256;-.0769,-.0717,4.0276;-1.7182,.0865,4.6825;-1.1457,-1.9495,4.2526;-1.809,-2.4102,5.0058;-.2264,-2.5665,4.2501;-1.8219,-2.0283,2.8804;-2.7634,-1.4454,2.906;-2.1177,-3.077,2.686;-.9613,-1.5366,1.7161;-.0014,-2.0843,1.6791;-1.471,-1.682,.7458;-.7247,-.4627,1.8117;-.1129,-3.0906,7.5781;-1.1412,-.9671,7.2341;-2.1344,-.5059,7.2999;-2.1193,-2.6425,8.54;-1.5552,2.8728,9.9936;-2.1739,3.7442,9.7061;-.5514,2.9821,9.552;-1.4534,2.8817,11.0974;-2.1814,1.5623,9.5149;-3.1996,1.4658,9.9375;-2.2991,1.5918,8.4176;-1.3727,.316,9.8785;-1.9863,-.5925,9.7771;-1.0665,.3764,10.9477;-.0963,.128,9.0578;.5193,1.0733,8.5793;.4246,-.8403,9.2623;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605418989005</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">0.012439706930 0.001738239126 0.040441926717 0.008704229868</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.011941834 -0.004682043 0.000105220 0.000247195 0.000389036 0.000599406 0.001089702 0.001224953 0.001705024 0.002065055 0.002446770 0.002853484 0.003959711 0.004323174 0.004916145 0.005007493 0.006353983 0.007585580 0.008351438 0.008737816 0.011679490 0.014242362 0.015530361 0.021332781 0.021534327 0.023108977 0.025850861 0.027146998 0.029759802 0.032145048 0.034205884 0.034680098 0.035744154 0.039598417 0.045050559 0.046522015 0.048215743 0.049750656 0.050724330 0.051976058 0.052589592 0.055386306 0.056598125 0.058624065 0.060728651 0.062486711 0.065999140 0.067412508 0.069614915 0.073159142 0.074755906 0.075634437 0.077524375 0.079813851 0.081623824 0.084608378 0.087499078 0.099181139 0.099844761 0.101706820 0.106457894 0.108067227 0.112496743 0.115209806 0.116728289 0.117945177 0.130513715 0.135130735 0.138035230 0.142156331 0.143616782 0.159631013 0.170329277 0.171417447 0.172417214 0.178642807 0.189550468 0.191056782 0.199368083 0.206494344 0.211126298 0.213603454 0.228344303 0.247772398 0.263735249 0.292742981 0.306298298 0.347478561 0.386503409 0.419856454 0.437991887 0.467970911 0.515798319 0.533193387 0.591229948 0.611683862 0.647281797 0.653052150 0.740576050 0.744571500 0.748904569 0.755077319 0.772829841 0.781100802 0.786484337 0.789771919 0.799691625 0.803810000 0.804625549 0.810548510 0.815869010 0.822853280 0.852763083 0.858219446 0.861453387 0.863420773 0.892419627 0.894345566 0.904279669 0.906488368 0.908609759 0.918176277 0.931803274 0.966850043 1.500210301 1.580342423</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.8485789" y3="-3.23863983" z3="11.51166622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.85278497" y3="-2.16369937" z3="11.25482281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.23067261" y3="-3.36448488" z3="12.42561417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.8881357" y3="-3.53272466" z3="11.75777806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29340567" y3="-4.06773237" z3="10.3598113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26481272" y3="-5.13484931" z3="10.65080212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.26133397" y3="-3.76608954" z3="10.13518877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09584885" y3="-3.94542471" z3="9.0666916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15527232" y3="-4.21811141" z3="9.25924947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.67807453" y3="-4.64227309" z3="8.31322615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.04173772" y3="-2.28737476" z3="7.71740667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22928179" y3="-0.49200124" z3="6.15330995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69038016" y3="-1.1052557" z3="6.18840982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0908379" y3="0.54701185" z3="6.3762043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79976853" y3="-0.53738318" z3="4.72454632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07181781" y3="-0.07153834" z3="4.02947101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71585131" y3="0.08772994" z3="4.6795249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14488189" y3="-1.94863185" z3="4.2503977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80901564" y3="-2.40836887" z3="5.00306609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22626305" y3="-2.56661156" z3="4.24881068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8197978" y3="-2.02553588" z3="2.87795911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76104944" y3="-1.44231439" z3="2.90364168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11564782" y3="-3.07386373" z3="2.68178355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.95731926" y3="-1.53206415" z3="1.7159254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00251722" y3="-2.07987271" z3="1.67991408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.46524471" y3="-1.67530704" z3="0.74436759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.7204337" y3="-0.45841807" z3="1.81441382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.12151175" y3="-3.09553831" z3="7.57810402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.15353798" y3="-0.97536555" z3="7.22784031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.14487388" y3="-0.51130166" z3="7.29596318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.12412874" y3="-2.64463521" z3="8.54668238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55791256" y3="2.87718518" z3="9.98698797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1718379" y3="3.74947169" z3="9.69264155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.55247569" y3="2.98378778" z3="9.55140513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.46196626" y3="2.89009793" z3="11.08982385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18333484" y3="1.56738588" z3="9.50906884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.20721812" y3="1.47678243" z3="9.92326886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29059549" y3="1.59251532" z3="8.40886076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.38185385" y3="0.32052972" z3="9.88293056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.99669594" y3="-0.58696238" z3="9.77311339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.08378397" y3="0.38007012" z3="10.95367353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.09925331" y3="0.12817112" z3="9.07644683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53556326" y3="1.06722556" z3="8.59716916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.41035069" y3="-0.84620345" z3="9.2743892">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.8486,-3.2386,11.5117;-1.8528,-2.1637,11.2548;-1.2307,-3.3645,12.4256;-2.8881,-3.5327,11.7578;-1.2934,-4.0677,10.3598;-1.2648,-5.1348,10.6508;-.2613,-3.7661,10.1352;-2.0958,-3.9454,9.0667;-3.1553,-4.2181,9.2592;-1.6781,-4.6423,8.3132;-1.0417,-2.2874,7.7174;-.2293,-.492,6.1533;.6904,-1.1053,6.1884;.0908,.547,6.3762;-.7998,-.5374,4.7245;-.0718,-.0715,4.0295;-1.7159,.0877,4.6795;-1.1449,-1.9486,4.2504;-1.809,-2.4084,5.0031;-.2263,-2.5666,4.2488;-1.8198,-2.0255,2.878;-2.761,-1.4423,2.9036;-2.1156,-3.0739,2.6818;-.9573,-1.5321,1.7159;.0025,-2.0799,1.6799;-1.4652,-1.6753,.7444;-.7204,-.4584,1.8144;-.1215,-3.0955,7.5781;-1.1535,-.9754,7.2278;-2.1449,-.5113,7.296;-2.1241,-2.6446,8.5467;-1.5579,2.8772,9.987;-2.1718,3.7495,9.6926;-.5525,2.9838,9.5514;-1.462,2.8901,11.0898;-2.1833,1.5674,9.5091;-3.2072,1.4768,9.9233;-2.2906,1.5925,8.4089;-1.3819,.3205,9.8829;-1.9967,-.587,9.7731;-1.0838,.3801,10.9537;-.0993,.1282,9.0764;.5356,1.0672,8.5972;.4104,-.8462,9.2744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605423813617</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">0.008553882479 0.001748470889 0.029684775315 0.008703889582</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.013781132 -0.005257498 0.000105894 0.000247185 0.000391369 0.000602755 0.001090549 0.001225292 0.001768675 0.002093142 0.002448306 0.002858867 0.004032782 0.004319322 0.005004411 0.005047475 0.006364068 0.007585126 0.008353301 0.008743873 0.011671057 0.014237992 0.015536912 0.021321312 0.021538303 0.023112046 0.025876022 0.027194909 0.030350900 0.032146745 0.034228613 0.034683504 0.035891943 0.039780515 0.045072749 0.046530349 0.048224263 0.049772680 0.051952441 0.052576394 0.055379242 0.056590726 0.057205322 0.058627172 0.060995011 0.062473990 0.066104650 0.067528476 0.069733964 0.073188907 0.074768311 0.075633642 0.077519971 0.079836013 0.081657941 0.084629241 0.087506317 0.099243562 0.099846416 0.101723346 0.106805765 0.108278753 0.112497388 0.115331323 0.116720873 0.118403006 0.130518405 0.135129013 0.138034202 0.142315304 0.143616471 0.159632288 0.170409818 0.172087527 0.173061823 0.178627748 0.189856819 0.191127357 0.199737752 0.206566598 0.211480269 0.214022548 0.228481618 0.247772807 0.263754551 0.292815604 0.306301052 0.347587966 0.386527672 0.419910523 0.438031562 0.468197806 0.515799131 0.534252184 0.592691512 0.614514192 0.648183831 0.653515053 0.740580823 0.744575092 0.748907082 0.755142911 0.772840087 0.781168314 0.787674975 0.789825613 0.799794993 0.803812947 0.804719754 0.810546918 0.815940826 0.827114759 0.852861421 0.858691797 0.861827462 0.863635839 0.892425589 0.894469067 0.904320785 0.906486633 0.908646544 0.918266286 0.932273513 0.966859739 1.504507630 1.581539671</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.82202128" y3="-3.23424549" z3="11.51507066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.82506871" y3="-2.16451676" z3="11.25477863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.21001762" y3="-3.36313999" z3="12.42290665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.8595603" y3="-3.52101497" z3="11.76561142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2914141" y3="-4.07348335" z3="10.35446769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27379139" y3="-5.14421468" z3="10.64308478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24532939" y3="-3.79290189" z3="10.105504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.10939446" y3="-3.94700459" z3="9.06819641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1620949" y3="-4.21635509" z3="9.26337264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.69602344" y3="-4.64094278" z3="8.32378115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.04590594" y3="-2.29067046" z3="7.72219416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22795751" y3="-0.49471198" z3="6.16027989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.69015952" y3="-1.10996691" z3="6.19391836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09403374" y3="0.54330245" z3="6.38410278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79920375" y3="-0.53819355" z3="4.73239372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06997877" y3="-0.0723029" z3="4.038807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71411186" y3="0.08857198" z3="4.68659731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14530732" y3="-1.94798102" z3="4.25371484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81157148" y3="-2.40953795" z3="5.00375223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22729353" y3="-2.56686991" z3="4.25172985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8178006" y3="-2.02087609" z3="2.87934893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75836355" y3="-1.43654983" z3="2.9042704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11473976" y3="-3.06845274" z3="2.68041831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.95287581" y3="-1.52657305" z3="1.71939423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00615575" y3="-2.07575639" z3="1.68350804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45981171" y3="-1.66757431" z3="0.74699987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71468224" y3="-0.45347079" z3="1.81947401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.12980584" y3="-3.10177433" z3="7.57910283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.14802168" y3="-0.9713844" z3="7.24101371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.14083631" y3="-0.50926655" z3="7.30312732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.12988906" y3="-2.6457114" z3="8.54677662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55879963" y3="2.88034475" z3="9.97688893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.16814967" y3="3.75372402" z3="9.68296503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5541507" y3="2.98186533" z3="9.54268965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.46253385" y3="2.89557684" z3="11.07742257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18847729" y3="1.5716224" z3="9.49958051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21116935" y3="1.48571521" z3="9.91127384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29308742" y3="1.59559092" z3="8.4010089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.39470058" y3="0.32135637" z3="9.87714015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.0133763" y3="-0.58341871" z3="9.77588741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.09732827" y3="0.38623536" z3="10.94626803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.11477147" y3="0.11569895" z3="9.06958185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52415081" y3="1.05454703" z3="8.59727881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.39655522" y3="-0.85590142" z3="9.28668874">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.822,-3.2342,11.5151;-1.8251,-2.1645,11.2548;-1.21,-3.3631,12.4229;-2.8596,-3.521,11.7656;-1.2914,-4.0735,10.3545;-1.2738,-5.1442,10.6431;-.2453,-3.7929,10.1055;-2.1094,-3.947,9.0682;-3.1621,-4.2164,9.2634;-1.696,-4.6409,8.3238;-1.0459,-2.2907,7.7222;-.228,-.4947,6.1603;.6902,-1.11,6.1939;.094,.5433,6.3841;-.7992,-.5382,4.7324;-.07,-.0723,4.0388;-1.7141,.0886,4.6866;-1.1453,-1.948,4.2537;-1.8116,-2.4095,5.0038;-.2273,-2.5669,4.2517;-1.8178,-2.0209,2.8793;-2.7584,-1.4365,2.9043;-2.1147,-3.0685,2.6804;-.9529,-1.5266,1.7194;.0062,-2.0758,1.6835;-1.4598,-1.6676,.747;-.7147,-.4535,1.8195;-.1298,-3.1018,7.5791;-1.148,-.9714,7.241;-2.1408,-.5093,7.3031;-2.1299,-2.6457,8.5468;-1.5588,2.8803,9.9769;-2.1681,3.7537,9.683;-.5542,2.9819,9.5427;-1.4625,2.8956,11.0774;-2.1885,1.5716,9.4996;-3.2112,1.4857,9.9113;-2.2931,1.5956,8.401;-1.3947,.3214,9.8771;-2.0134,-.5834,9.7759;-1.0973,.3862,10.9463;-.1148,.1157,9.0696;.5242,1.0545,8.5973;.3966,-.8559,9.2867;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605438023232</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">0.007998056761 0.001695352854 0.036486385767 0.008703421097</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.016045380 -0.005111033 0.000105953 0.000247244 0.000392657 0.000606260 0.001091639 0.001225501 0.001767378 0.002224782 0.002448590 0.002887058 0.004034317 0.004329088 0.005010600 0.005085544 0.006391841 0.007641888 0.008562626 0.008750453 0.011797078 0.014347620 0.015644601 0.021381669 0.021539478 0.023138291 0.025878685 0.027197416 0.030616734 0.032154776 0.034266047 0.034685237 0.035963557 0.040541770 0.045175638 0.046551420 0.048226219 0.049790754 0.051960039 0.052582270 0.055386293 0.056588669 0.058623306 0.060375025 0.062304717 0.064710048 0.066715377 0.068268916 0.069828147 0.073185713 0.074773870 0.075635904 0.077515360 0.079956387 0.082172328 0.084735535 0.087513831 0.099293864 0.099863740 0.101725147 0.107096110 0.109260273 0.112502252 0.115370000 0.116822633 0.118511750 0.130526795 0.135267064 0.138060033 0.142391355 0.143616530 0.159691850 0.170431925 0.172129111 0.173951754 0.178656773 0.190089701 0.191123823 0.199727776 0.206799669 0.211633692 0.213995313 0.228470825 0.247870493 0.264030218 0.292838239 0.306328592 0.347777882 0.386824408 0.420006849 0.438034317 0.468509155 0.515806470 0.535522029 0.594259701 0.619678159 0.650043767 0.653600259 0.740587941 0.744578893 0.748915021 0.755161589 0.772855602 0.781251728 0.789708955 0.790208764 0.803306170 0.803981247 0.804771067 0.810732002 0.815944751 0.828712514 0.852928571 0.858737896 0.862184589 0.864078120 0.892460728 0.894668819 0.904416169 0.906498193 0.908758617 0.918377667 0.933611601 0.966943529 1.504471033 1.581565114</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.79862082" y3="-3.23600011" z3="11.51164181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78858233" y3="-2.1656587" z3="11.24950832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.17755438" y3="-3.36720947" z3="12.41420272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.84203957" y3="-3.50490311" z3="11.77789191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28465472" y3="-4.0837136" z3="10.35062228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27857851" y3="-5.15427781" z3="10.6407905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.25179015" y3="-3.80619452" z3="10.10905624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.11234789" y3="-3.94672928" z3="9.07269026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17110313" y3="-4.2061761" z3="9.28428777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.71767685" y3="-4.64890722" z3="8.31279933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0526656" y3="-2.29383577" z3="7.72184707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23198251" y3="-0.49833067" z3="6.16264927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.68556802" y3="-1.11432717" z3="6.19830879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09045033" y3="0.53904986" z3="6.38904187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7981231" y3="-0.53820622" z3="4.73211807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06658467" y3="-0.07223801" z3="4.04121185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71230007" y3="0.08946403" z3="4.68549201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14473681" y3="-1.94711236" z3="4.25169189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81181364" y3="-2.40868838" z3="5.00077074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2272435" y3="-2.5667463" z3="4.25016014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81583702" y3="-2.01788358" z3="2.87685426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75632668" y3="-1.43337632" z3="2.90179516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11275031" y3="-3.06507805" z3="2.67606865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.94951222" y3="-1.52194561" z3="1.71872664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00965803" y3="-2.07100239" z3="1.68341705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45505597" y3="-1.66155497" z3="0.74549421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71149998" y3="-0.4489621" z3="1.8209141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.13724782" y3="-3.10731479" z3="7.5791715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.15972538" y3="-0.98167391" z3="7.23386347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.14958325" y3="-0.51437138" z3="7.30153885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.13447299" y3="-2.64545244" z3="8.55439527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56054709" y3="2.883352" z3="9.97042637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.16302477" y3="3.76078912" z3="9.66069778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54470287" y3="2.9763918" z3="9.54823242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48128756" y3="2.90187204" z3="11.07719074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19079698" y3="1.57547101" z3="9.49228176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21934496" y3="1.49399731" z3="9.89586143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28601679" y3="1.59579834" z3="8.39132911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.40194296" y3="0.32468585" z3="9.88121404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.02338508" y3="-0.57855515" z3="9.77089325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.11593681" y3="0.38771468" z3="10.95692243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.11091675" y3="0.11838609" z3="9.08931754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5271825" y3="1.04926317" z3="8.61268616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.3870918" y3="-0.86042246" z3="9.29629784">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7986,-3.236,11.5116;-1.7886,-2.1657,11.2495;-1.1776,-3.3672,12.4142;-2.842,-3.5049,11.7779;-1.2847,-4.0837,10.3506;-1.2786,-5.1543,10.6408;-.2518,-3.8062,10.1091;-2.1123,-3.9467,9.0727;-3.1711,-4.2062,9.2843;-1.7177,-4.6489,8.3128;-1.0527,-2.2938,7.7218;-.232,-.4983,6.1626;.6856,-1.1143,6.1983;.0905,.539,6.389;-.7981,-.5382,4.7321;-.0666,-.0722,4.0412;-1.7123,.0895,4.6855;-1.1447,-1.9471,4.2517;-1.8118,-2.4087,5.0008;-.2272,-2.5667,4.2502;-1.8158,-2.0179,2.8769;-2.7563,-1.4334,2.9018;-2.1128,-3.0651,2.6761;-.9495,-1.5219,1.7187;.0097,-2.071,1.6834;-1.4551,-1.6616,.7455;-.7115,-.449,1.8209;-.1372,-3.1073,7.5792;-1.1597,-.9817,7.2339;-2.1496,-.5144,7.3015;-2.1345,-2.6455,8.5544;-1.5605,2.8834,9.9704;-2.163,3.7608,9.6607;-.5447,2.9764,9.5482;-1.4813,2.9019,11.0772;-2.1908,1.5755,9.4923;-3.2193,1.494,9.8959;-2.286,1.5958,8.3913;-1.4019,.3247,9.8812;-2.0234,-.5786,9.7709;-1.1159,.3877,10.9569;-.1109,.1184,9.0893;.5272,1.0493,8.6127;.3871,-.8604,9.2963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605474631909</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">0.008112091165 0.001806756294 0.038951706719 0.008703019071</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.017246854 -0.005008411 0.000111260 0.000247709 0.000401900 0.000606353 0.001092035 0.001225788 0.001802953 0.002297801 0.002454986 0.002949195 0.004034817 0.004328813 0.005023998 0.005111346 0.006395063 0.007690605 0.008667083 0.008842228 0.011887956 0.014469956 0.015736749 0.021379080 0.021538706 0.023196049 0.025878089 0.027197318 0.030706422 0.032163058 0.034281976 0.034685881 0.035988900 0.041611983 0.045361634 0.046600455 0.048266953 0.049830218 0.051965613 0.052582633 0.055391139 0.056604421 0.058624827 0.060416644 0.062290604 0.065553614 0.067216507 0.069197535 0.070153566 0.073189181 0.074784316 0.075639232 0.077527116 0.080058599 0.083256611 0.084832372 0.087622378 0.099304130 0.099893179 0.101726190 0.107164584 0.110789239 0.112523817 0.115417409 0.117267711 0.118520070 0.130542607 0.135586479 0.138149056 0.142395415 0.143616384 0.159994863 0.170432525 0.172151039 0.173859393 0.178721119 0.190103708 0.191192277 0.200363413 0.206843884 0.211619838 0.214651567 0.228574297 0.248196198 0.264641939 0.292875535 0.306384124 0.348031086 0.387588178 0.420066347 0.438053034 0.468708090 0.515823386 0.536134861 0.594916048 0.622879162 0.650964605 0.655736182 0.740686889 0.744589809 0.748915321 0.755317974 0.772858017 0.781271074 0.789722750 0.791398599 0.803779387 0.804746223 0.809102148 0.812185270 0.815991220 0.828684177 0.852929565 0.859174311 0.862266207 0.864131601 0.892548810 0.894789899 0.904530335 0.906533254 0.908924620 0.918379956 0.934111861 0.967002835 1.507326483 1.582142034</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.77871239" y3="-3.23565967" z3="11.5128653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76116017" y3="-2.16701363" z3="11.24703245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.13860267" y3="-3.37862078" z3="12.40934011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81321762" y3="-3.50161742" z3="11.78630454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.285845" y3="-4.08711872" z3="10.34772807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28085489" y3="-5.15337376" z3="10.64238411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24313089" y3="-3.82488265" z3="10.08118622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12382674" y3="-3.94767309" z3="9.07789655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17833977" y3="-4.20136422" z3="9.29588051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.73718039" y3="-4.64702619" z3="8.31906911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0606926" y3="-2.29788847" z3="7.72504192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23263554" y3="-0.50234465" z3="6.16771517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.68347801" y3="-1.12065351" z3="6.20425865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09211412" y3="0.53400562" z3="6.39607545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79698365" y3="-0.53916876" z3="4.7367414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06407716" y3="-0.07272213" z3="4.04760558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71025194" y3="0.08975816" z3="4.69003553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1444821" y3="-1.94664867" z3="4.25287328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81348003" y3="-2.40897101" z3="4.99980651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22776561" y3="-2.56741734" z3="4.25169657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81330196" y3="-2.01370811" z3="2.87662727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7529822" y3="-1.42793686" z3="2.9010814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="-2.11128377" y3="-3.06006776" z3="2.67317792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.94439124" y3="-1.51641044" z3="1.72093438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01421806" y3="-2.06641957" z3="1.68607635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.44851367" y3="-1.65352399" z3="0.74648457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70535214" y3="-0.44384335" z3="1.82566756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.149717" y3="-3.11512414" z3="7.57787425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.16125694" y3="-0.98144008" z3="7.24004825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15117833" y3="-0.51376793" z3="7.30440123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.14105529" y3="-2.6451335" z3="8.55962846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56021758" y3="2.88662226" z3="9.96183852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15749716" y3="3.76260269" z3="9.64948829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54725208" y3="2.97745639" z3="9.54404988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48465633" y3="2.90793246" z3="11.06537235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19497905" y3="1.58094687" z3="9.48259145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.22529827" y3="1.50560374" z3="9.88033961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28465913" y3="1.59995217" z3="8.38205713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.41649129" y3="0.32630697" z3="9.87865145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.03939736" y3="-0.5745976" z3="9.77109983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.13256339" y3="0.39363034" z3="10.95116991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.12653407" y3="0.10845197" z3="9.0915817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53177738" y3="1.03726349" z3="8.62016563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.36986808" y3="-0.86900782" z3="9.3104284">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7787,-3.2357,11.5129;-1.7612,-2.167,11.247;-1.1386,-3.3786,12.4093;-2.8132,-3.5016,11.7863;-1.2858,-4.0871,10.3477;-1.2809,-5.1534,10.6424;-.2431,-3.8249,10.0812;-2.1238,-3.9477,9.0779;-3.1783,-4.2014,9.2959;-1.7372,-4.647,8.3191;-1.0607,-2.2979,7.725;-.2326,-.5023,6.1677;.6835,-1.1207,6.2043;.0921,.534,6.3961;-.797,-.5392,4.7367;-.0641,-.0727,4.0476;-1.7103,.0898,4.69;-1.1445,-1.9466,4.2529;-1.8135,-2.409,4.9998;-.2278,-2.5674,4.2517;-1.8133,-2.0137,2.8766;-2.753,-1.4279,2.9011;-2.1113,-3.0601,2.6732;-.9444,-1.5164,1.7209;.0142,-2.0664,1.6861;-1.4485,-1.6535,.7465;-.7054,-.4438,1.8257;-.1497,-3.1151,7.5779;-1.1613,-.9814,7.24;-2.1512,-.5138,7.3044;-2.1411,-2.6451,8.5596;-1.5602,2.8866,9.9618;-2.1575,3.7626,9.6495;-.5473,2.9775,9.544;-1.4847,2.9079,11.0654;-2.195,1.5809,9.4826;-3.2253,1.5056,9.8803;-2.2847,1.6,8.3821;-1.4165,.3263,9.8787;-2.0394,-.5746,9.7711;-1.1326,.3936,10.9512;-.1265,.1085,9.0916;.5318,1.0373,8.6202;.3699,-.869,9.3104;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605498769433</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">0.010187752871 0.001963851814 0.042229222713 0.008703519716</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.017594654 -0.006032301 0.000113245 0.000248195 0.000401368 0.000618489 0.001092694 0.001237497 0.001906497 0.002297463 0.002470545 0.002998502 0.004053117 0.004331764 0.005024351 0.005263553 0.006397218 0.007689002 0.008665513 0.008833898 0.011888052 0.014472191 0.015731422 0.021382563 0.021539149 0.023258923 0.025878271 0.027242847 0.030846558 0.032178159 0.034287785 0.034686885 0.036019602 0.042492065 0.045582631 0.046675943 0.048362795 0.049876010 0.051970604 0.052582414 0.055394462 0.056638344 0.058627530 0.060420046 0.062775395 0.065706620 0.067385509 0.069159260 0.070197612 0.073188112 0.074808087 0.075641339 0.077529883 0.080046980 0.083741172 0.084832092 0.087784019 0.099305389 0.099912121 0.101729974 0.107175815 0.111962718 0.112639901 0.115515768 0.117517304 0.118837659 0.130543360 0.135710844 0.138212119 0.142395316 0.143616181 0.160415595 0.170532131 0.172267683 0.174977757 0.178713237 0.190103715 0.191307410 0.201417812 0.206848533 0.211855407 0.216030575 0.228858624 0.248202312 0.265146571 0.292868159 0.306397035 0.348087851 0.387921413 0.420067770 0.438184056 0.468777000 0.515866614 0.536375693 0.595185049 0.624404186 0.651194776 0.657943457 0.741127312 0.744637616 0.748920252 0.755424571 0.772859381 0.781271311 0.789758113 0.791750047 0.803783646 0.804770505 0.810030385 0.814307258 0.816357118 0.830077716 0.852942981 0.859933643 0.862903125 0.867177094 0.892562562 0.894845937 0.904871760 0.906762454 0.909321539 0.918428912 0.934144781 0.967046522 1.512123231 1.584038177</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.74702595" y3="-3.23794858" z3="11.51144716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71893094" y3="-2.1679364" z3="11.24392352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.11779029" y3="-3.37296402" z3="12.39969506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79438749" y3="-3.48012839" z3="11.8038283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27740385" y3="-4.09996257" z3="10.34294386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28633531" y3="-5.16972918" z3="10.63686544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24270715" y3="-3.84453847" z3="10.07257491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13033011" y3="-3.94978252" z3="9.08163935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18475349" y3="-4.19855786" z3="9.31116558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.75589267" y3="-4.65139341" z3="8.31646073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0689789" y3="-2.30176782" z3="7.72649475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23639937" y3="-0.50710363" z3="6.17213728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67818535" y3="-1.12746616" z3="6.21007749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09011755" y3="0.52816545" z3="6.40299869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79595369" y3="-0.53971474" z3="4.73883909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05972209" y3="-0.07305869" z3="4.0530062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70824946" y3="0.09071753" z3="4.6900814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14415369" y3="-1.94588571" z3="4.25175768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81460145" y3="-2.40873869" z3="4.9970365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2280356" y3="-2.56756" z3="4.25088662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81080132" y3="-2.00954118" z3="2.87440649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75004094" y3="-1.42303227" z3="2.89867903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10933696" y3="-3.05523785" z3="2.66817235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93938651" y3="-1.51033955" z3="1.72143409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01878803" y3="-2.06114673" z3="1.68722875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4417475" y3="-1.64466928" z3="0.74568559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6995253" y3="-0.43825815" z3="1.82917414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.15971603" y3="-3.12088428" z3="7.57819375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1700103" y3="-0.98835117" z3="7.23909748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1575484" y3="-0.51607354" z3="7.30555294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.14696964" y3="-2.64728664" z3="8.56551381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56254976" y3="2.89081851" z3="9.95322815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15392526" y3="3.77064716" z3="9.63871081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54659857" y3="2.97506714" z3="9.53853851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.4870681" y3="2.91509585" z3="11.05521992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19832676" y3="1.58568761" z3="9.47563905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23193289" y3="1.5161917" z3="9.86738738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28000234" y3="1.60095953" z3="8.37353037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.42599789" y3="0.32981068" z3="9.87962453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.05351111" y3="-0.56901732" z3="9.76952777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.15043998" y3="0.39811698" z3="10.95610807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.12909281" y3="0.10590419" z3="9.10378459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52423563" y3="1.0280797" z3="8.63174577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.35649151" y3="-0.8777999" z3="9.32232987">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.747,-3.2379,11.5114;-1.7189,-2.1679,11.2439;-1.1178,-3.373,12.3997;-2.7944,-3.4801,11.8038;-1.2774,-4.1,10.3429;-1.2863,-5.1697,10.6369;-.2427,-3.8445,10.0726;-2.1303,-3.9498,9.0816;-3.1848,-4.1986,9.3112;-1.7559,-4.6514,8.3165;-1.069,-2.3018,7.7265;-.2364,-.5071,6.1721;.6782,-1.1275,6.2101;.0901,.5282,6.403;-.796,-.5397,4.7388;-.0597,-.0731,4.053;-1.7082,.0907,4.6901;-1.1442,-1.9459,4.2518;-1.8146,-2.4087,4.997;-.228,-2.5676,4.2509;-1.8108,-2.0095,2.8744;-2.75,-1.423,2.8987;-2.1093,-3.0552,2.6682;-.9394,-1.5103,1.7214;.0188,-2.0611,1.6872;-1.4417,-1.6447,.7457;-.6995,-.4383,1.8292;-.1597,-3.1209,7.5782;-1.17,-.9884,7.2391;-2.1575,-.5161,7.3056;-2.147,-2.6473,8.5655;-1.5625,2.8908,9.9532;-2.1539,3.7706,9.6387;-.5466,2.9751,9.5385;-1.4871,2.9151,11.0552;-2.1983,1.5857,9.4756;-3.2319,1.5162,9.8674;-2.28,1.601,8.3735;-1.426,.3298,9.8796;-2.0535,-.569,9.7695;-1.1504,.3981,10.9561;-.1291,.1059,9.1038;.5242,1.0281,8.6317;.3565,-.8778,9.3223;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605481482255</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">0.013892090022 0.002203943267 0.043783017873 0.008703732557</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.017901014 -0.008294353 0.000113071 0.000248196 0.000402289 0.000622390 0.001093156 0.001238579 0.001950170 0.002356897 0.002488928 0.002998719 0.004138553 0.004334854 0.005025937 0.005331991 0.006405512 0.007813979 0.008700857 0.009059368 0.011917348 0.014549852 0.015809678 0.021382426 0.021541264 0.023271196 0.025903118 0.027496031 0.031427244 0.032279780 0.034304886 0.034716592 0.036145026 0.043288201 0.045786895 0.046754781 0.048449713 0.049874905 0.051970379 0.052581992 0.055394233 0.056631806 0.058635909 0.060449829 0.063603805 0.065897502 0.067633800 0.069301593 0.070197601 0.073197761 0.074803787 0.075646126 0.077529332 0.080082657 0.083744721 0.084838810 0.087840449 0.099307851 0.099921519 0.101733410 0.107185753 0.112381532 0.113353781 0.115918481 0.117575461 0.119126284 0.130816203 0.135722386 0.138206231 0.142390561 0.143620202 0.160653231 0.170757398 0.172284674 0.178150278 0.178727541 0.190103240 0.191420743 0.202378845 0.206991975 0.212624226 0.218586226 0.229398452 0.248246691 0.265439250 0.292874965 0.306395527 0.348101247 0.387901746 0.420077932 0.438529792 0.468927892 0.516390886 0.536666641 0.595417545 0.625798696 0.651867781 0.658734466 0.742304979 0.744913341 0.748952026 0.755451087 0.772874457 0.781272614 0.789844606 0.791825212 0.803783682 0.804820295 0.810202940 0.814396101 0.816557480 0.832807926 0.852986315 0.859989901 0.863034005 0.877189893 0.892567939 0.894852851 0.905250237 0.907115070 0.910475190 0.918857970 0.934418800 0.967057442 1.515746129 1.585883158</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73047453" y3="-3.23065969" z3="11.51025071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69377839" y3="-2.16331487" z3="11.24177412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.07400727" y3="-3.3910563" z3="12.39707173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.76209968" y3="-3.47282246" z3="11.79925157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27848451" y3="-4.10153526" z3="10.33978009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29768879" y3="-5.17058666" z3="10.63595172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23668199" y3="-3.86471743" z3="10.05783803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13723697" y3="-3.94960364" z3="9.0868549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19294795" y3="-4.18950716" z3="9.32770947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.77690622" y3="-4.65720057" z3="8.31736749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0731045" y3="-2.305215" z3="7.72889291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23736365" y3="-0.51004914" z3="6.17712191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67599169" y3="-1.1320338" z3="6.2147251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09054258" y3="0.52432205" z3="6.4093925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79603102" y3="-0.54061866" z3="4.74394738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05877719" y3="-0.07367862" z3="4.05987216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.707522" y3="0.09077256" z3="4.69500057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14450405" y3="-1.94555538" z3="4.25322371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81665872" y3="-2.40995607" z3="4.99613457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22882691" y3="-2.56786388" z3="4.25236111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80866704" y3="-2.00569608" z3="2.87433392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74753498" y3="-1.41853066" z3="2.8979798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10764156" y3="-3.05071821" z3="2.66529173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93489641" y3="-1.50501794" z3="1.72374737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02282156" y3="-2.05667913" z3="1.68976739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43591971" y3="-1.63704838" z3="0.74707255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69425711" y3="-0.43338572" z3="1.83371926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.1675486" y3="-3.12744179" z3="7.57578109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17023525" y3="-0.98862994" z3="7.24544235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15780357" y3="-0.5166564" z3="7.31079517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.14961345" y3="-2.64733038" z3="8.56917898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56157801" y3="2.89317702" z3="9.94396455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.14622684" y3="3.77519362" z3="9.61619296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53779489" y3="2.96822236" z3="9.53941922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50403393" y3="2.92017818" z3="11.05287748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2027555" y3="1.59017677" z3="9.46572851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23592065" y3="1.52512968" z3="9.85402801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28107" y3="1.60290246" z3="8.36498087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.43868725" y3="0.33132702" z3="9.87757943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.06954993" y3="-0.56497863" z3="9.76894959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16845579" y3="0.40163126" z3="10.95608293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14186586" y3="0.09833302" z3="9.10593287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52437178" y3="1.01859963" z3="8.63593918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.34306127" y3="-0.88249044" z3="9.33306589">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7305,-3.2307,11.5103;-1.6938,-2.1633,11.2418;-1.074,-3.3911,12.3971;-2.7621,-3.4728,11.7993;-1.2785,-4.1015,10.3398;-1.2977,-5.1706,10.636;-.2367,-3.8647,10.0578;-2.1372,-3.9496,9.0869;-3.1929,-4.1895,9.3277;-1.7769,-4.6572,8.3174;-1.0731,-2.3052,7.7289;-.2374,-.51,6.1771;.676,-1.132,6.2147;.0905,.5243,6.4094;-.796,-.5406,4.7439;-.0588,-.0737,4.0599;-1.7075,.0908,4.695;-1.1445,-1.9456,4.2532;-1.8167,-2.41,4.9961;-.2288,-2.5679,4.2524;-1.8087,-2.0057,2.8743;-2.7475,-1.4185,2.898;-2.1076,-3.0507,2.6653;-.9349,-1.505,1.7237;.0228,-2.0567,1.6898;-1.4359,-1.637,.7471;-.6943,-.4334,1.8337;-.1675,-3.1274,7.5758;-1.1702,-.9886,7.2454;-2.1578,-.5167,7.3108;-2.1496,-2.6473,8.5692;-1.5616,2.8932,9.944;-2.1462,3.7752,9.6162;-.5378,2.9682,9.5394;-1.504,2.9202,11.0529;-2.2028,1.5902,9.4657;-3.2359,1.5251,9.854;-2.2811,1.6029,8.365;-1.4387,.3313,9.8776;-2.0695,-.565,9.7689;-1.1685,.4016,10.9561;-.1419,.0983,9.1059;.5244,1.0186,8.6359;.3431,-.8825,9.3331;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605461722191</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">0.012939324324 0.002315328188 0.035620968566 0.008703950869</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018750271 -0.008267205 0.000112947 0.000248303 0.000412403 0.000622287 0.001094308 0.001265351 0.001973884 0.002380784 0.002493647 0.003023038 0.004204073 0.004442933 0.005029871 0.005352899 0.006405423 0.007857749 0.008699424 0.009333169 0.011934793 0.014656975 0.015934348 0.021472156 0.021540440 0.023274584 0.025957454 0.027693681 0.031964489 0.033112165 0.034390215 0.034827953 0.036563012 0.043955443 0.045936180 0.046792718 0.048473522 0.049912589 0.051973460 0.052582770 0.055435045 0.056761439 0.058649778 0.060479549 0.064069778 0.066093566 0.067907839 0.069481225 0.070253879 0.073221455 0.074890798 0.075654123 0.077617692 0.080168490 0.084025405 0.084855501 0.087840964 0.099309572 0.099921996 0.101826960 0.107195231 0.112405680 0.113653067 0.116429108 0.117580319 0.119088112 0.131464022 0.136390825 0.138306996 0.142395597 0.143652539 0.160675451 0.170998105 0.172285419 0.178680579 0.181461998 0.190152351 0.191488350 0.202980429 0.206968291 0.213458529 0.222896504 0.230400810 0.249470215 0.265981048 0.293053207 0.306423068 0.348093743 0.388219409 0.420113175 0.438894375 0.469283716 0.517288521 0.537171443 0.595667061 0.627404057 0.654440322 0.658754700 0.743584283 0.746638331 0.749120227 0.755450999 0.772911791 0.781276385 0.789861318 0.791840267 0.803786045 0.804965864 0.810205584 0.814706892 0.816559806 0.835735934 0.853052456 0.860017871 0.863042966 0.889054997 0.892661984 0.894878868 0.905475665 0.907336114 0.912598499 0.920501287 0.936651442 0.967057338 1.516687970 1.586478306</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.70042907" y3="-3.23731098" z3="11.50919393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65815742" y3="-2.1726537" z3="11.23218391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.0538379" y3="-3.38147059" z3="12.38545071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74634581" y3="-3.45746418" z3="11.82411408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27267497" y3="-4.11260961" z3="10.33697553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29277255" y3="-5.17519649" z3="10.63993267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23511263" y3="-3.88070009" z3="10.03839432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.14744716" y3="-3.95245445" z3="9.09096059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19910238" y3="-4.18852835" z3="9.33738011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.79357888" y3="-4.65651527" z3="8.32140092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08295154" y3="-2.31022619" z3="7.72965197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2419521" y3="-0.51489999" z3="6.17998066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67058914" y3="-1.13810105" z3="6.21981117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08710971" y3="0.51865114" z3="6.41552809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79508862" y3="-0.54101986" z3="4.74410796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05518286" y3="-0.07370952" z3="4.06300299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70573917" y3="0.09151545" z3="4.69408693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14419486" y3="-1.94477974" z3="4.25101327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81775184" y3="-2.40907212" z3="4.99251317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22923446" y3="-2.56812343" z3="4.25096429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80626481" y3="-2.00199585" z3="2.87125558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74472885" y3="-1.41421467" z3="2.89466692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10553858" y3="-3.04636756" z3="2.65973503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93011571" y3="-1.49935266" z3="1.72342685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02734428" y3="-2.05147469" z3="1.69023868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.42925699" y3="-1.62876337" z3="0.74541155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68897415" y3="-0.42812647" z3="1.83658482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17907709" y3="-3.13511772" z3="7.57653062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18177141" y3="-0.9977362" z3="7.24060589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16700911" y3="-0.52152898" z3="7.30936891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15793859" y3="-2.64852119" z3="8.57715629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56224341" y3="2.89687659" z3="9.9386399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.14156233" y3="3.77816651" z3="9.60439853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53993088" y3="2.97064563" z3="9.53960635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50736207" y3="2.92862044" z3="11.0429428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20441553" y3="1.59517385" z3="9.45982528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24550904" y3="1.53785712" z3="9.8386732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.27299042" y3="1.60522606" z3="8.35627903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.44907095" y3="0.33448403" z3="9.88092851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.08058987" y3="-0.56014523" z3="9.76597986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.18473412" y3="0.4053948" z3="10.95850072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14357434" y3="0.09699711" z3="9.1235911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53251899" y3="1.00958543" z3="8.65438217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.32828855" y3="-0.89162662" z3="9.34699702">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7004,-3.2373,11.5092;-1.6582,-2.1727,11.2322;-1.0538,-3.3815,12.3855;-2.7463,-3.4575,11.8241;-1.2727,-4.1126,10.337;-1.2928,-5.1752,10.6399;-.2351,-3.8807,10.0384;-2.1474,-3.9525,9.091;-3.1991,-4.1885,9.3374;-1.7936,-4.6565,8.3214;-1.083,-2.3102,7.7297;-.242,-.5149,6.18;.6706,-1.1381,6.2198;.0871,.5187,6.4155;-.7951,-.541,4.7441;-.0552,-.0737,4.063;-1.7057,.0915,4.6941;-1.1442,-1.9448,4.251;-1.8178,-2.4091,4.9925;-.2292,-2.5681,4.251;-1.8063,-2.002,2.8713;-2.7447,-1.4142,2.8947;-2.1055,-3.0464,2.6597;-.9301,-1.4994,1.7234;.0273,-2.0515,1.6902;-1.4293,-1.6288,.7454;-.689,-.4281,1.8366;-.1791,-3.1351,7.5765;-1.1818,-.9977,7.2406;-2.167,-.5215,7.3094;-2.1579,-2.6485,8.5772;-1.5622,2.8969,9.9386;-2.1416,3.7782,9.6044;-.5399,2.9706,9.5396;-1.5074,2.9286,11.0429;-2.2044,1.5952,9.4598;-3.2455,1.5379,9.8387;-2.273,1.6052,8.3563;-1.4491,.3345,9.8809;-2.0806,-.5601,9.766;-1.1847,.4054,10.9585;-.1436,.097,9.1236;.5325,1.0096,8.6544;.3283,-.8916,9.347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605520213099</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">0.011122515293 0.001936243450 0.037049047774 0.008703522169</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019720533 -0.005741726 0.000112916 0.000249601 0.000415831 0.000645270 0.001098948 0.001367761 0.002008548 0.002382703 0.002494589 0.003047879 0.004204989 0.004587160 0.005029741 0.005569612 0.006411465 0.007856565 0.008806322 0.009312422 0.011956540 0.014649916 0.015927801 0.021532800 0.021576677 0.023317079 0.026013763 0.027699542 0.032021644 0.033642079 0.034516429 0.034970416 0.037056140 0.044129038 0.045954872 0.046790292 0.048479998 0.049993157 0.051981881 0.052582565 0.055485811 0.056994598 0.058657496 0.060549324 0.064675289 0.066269993 0.068015076 0.069641820 0.070257759 0.073243188 0.074980356 0.075661351 0.077674354 0.080168246 0.084814555 0.085233253 0.088101737 0.099322756 0.099923069 0.102024774 0.107196460 0.112404505 0.113636447 0.116439680 0.117580160 0.119502410 0.131806818 0.137311449 0.138986528 0.142480624 0.143750438 0.160720661 0.171098448 0.172365277 0.178731342 0.183495969 0.190410689 0.191528176 0.203266129 0.207352695 0.213667916 0.224726220 0.231189033 0.250369979 0.266884907 0.293237238 0.306441888 0.348090565 0.388371109 0.420150916 0.439012883 0.469565654 0.517290636 0.537482487 0.595760406 0.627910435 0.656221812 0.658986556 0.743803312 0.748154023 0.749790733 0.755452084 0.772937777 0.781277718 0.790211858 0.792055824 0.803785876 0.805186142 0.810281145 0.815667215 0.817005578 0.838170372 0.853154189 0.860299283 0.863050062 0.892645945 0.894386133 0.897386798 0.905480496 0.907350728 0.912792260 0.921547514 0.943211663 0.967113030 1.517345932 1.586874696</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6804717" y3="-3.23343663" z3="11.50753848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.62110837" y3="-2.16486769" z3="11.23263462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.01698222" y3="-3.39718519" z3="12.38114275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71542471" y3="-3.44727436" z3="11.81949405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26974555" y3="-4.11870259" z3="10.3336128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30658697" y3="-5.18749045" z3="10.63535899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23598996" y3="-3.89953148" z3="10.03501967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15188847" y3="-3.9524474" z3="9.09726361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20489656" y3="-4.18233457" z3="9.35729432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.81317247" y3="-4.66180807" z3="8.31956422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09023927" y3="-2.31402518" z3="7.73207331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24452056" y3="-0.51908168" z3="6.18534305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66672062" y3="-1.14417338" z3="6.22581437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08583749" y3="0.51354045" z3="6.4224919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79497315" y3="-0.54217713" z3="4.74860255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05262877" y3="-0.07438385" z3="4.07027294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70467122" y3="0.09175045" z3="4.6971857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14450452" y3="-1.94445413" z3="4.25128481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82031612" y3="-2.40992848" z3="4.99016302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23016199" y3="-2.56872972" z3="4.25175524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80340834" y3="-1.99763803" z3="2.86963921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74125682" y3="-1.40881821" z3="2.89215356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10344401" y3="-3.04120295" z3="2.65486888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.92405683" y3="-1.49325028" z3="1.72489912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03279535" y3="-2.04647791" z3="1.69239695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.42125263" y3="-1.61967818" z3="0.74543972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68185115" y3="-0.4225704" z3="1.84105694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18945227" y3="-3.14123294" z3="7.5746206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18504485" y3="-0.99948517" z3="7.24610014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1695559" y3="-0.5213831" z3="7.31370534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16265144" y3="-2.65043824" z3="8.58076921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56377616" y3="2.90098107" z3="9.9276125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13770663" y3="3.78403698" z3="9.59618132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54034506" y3="2.96839105" z3="9.5304506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50654897" y3="2.93498399" z3="11.02951932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20883912" y3="1.59972853" z3="9.45066971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2469366" y3="1.54591496" z3="9.82676969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.27324825" y3="1.60612008" z3="8.34827694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45951053" y3="0.3377082" z3="9.87890107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.0938033" y3="-0.55512634" z3="9.76881479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.20194514" y3="0.4143874" z3="10.95914928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15424421" y3="0.08995777" z3="9.1271494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51896243" y3="0.99986479" z3="8.66062833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31448311" y3="-0.8986447" z3="9.35868983">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6805,-3.2334,11.5075;-1.6211,-2.1649,11.2326;-1.017,-3.3972,12.3811;-2.7154,-3.4473,11.8195;-1.2697,-4.1187,10.3336;-1.3066,-5.1875,10.6354;-.236,-3.8995,10.035;-2.1519,-3.9524,9.0973;-3.2049,-4.1823,9.3573;-1.8132,-4.6618,8.3196;-1.0902,-2.314,7.7321;-.2445,-.5191,6.1853;.6667,-1.1442,6.2258;.0858,.5135,6.4225;-.795,-.5422,4.7486;-.0526,-.0744,4.0703;-1.7047,.0918,4.6972;-1.1445,-1.9445,4.2513;-1.8203,-2.4099,4.9902;-.2302,-2.5687,4.2518;-1.8034,-1.9976,2.8696;-2.7413,-1.4088,2.8922;-2.1034,-3.0412,2.6549;-.9241,-1.4933,1.7249;.0328,-2.0465,1.6924;-1.4213,-1.6197,.7454;-.6819,-.4226,1.8411;-.1895,-3.1412,7.5746;-1.185,-.9995,7.2461;-2.1696,-.5214,7.3137;-2.1627,-2.6504,8.5808;-1.5638,2.901,9.9276;-2.1377,3.784,9.5962;-.5403,2.9684,9.5305;-1.5065,2.935,11.0295;-2.2088,1.5997,9.4507;-3.2469,1.5459,9.8268;-2.2732,1.6061,8.3483;-1.4595,.3377,9.8789;-2.0938,-.5551,9.7688;-1.2019,.4144,10.9591;-.1542,.09,9.1271;.519,.9999,8.6606;.3145,-.8986,9.3587;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605535828096</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">0.010014914987 0.001857072559 0.027950814229 0.008703694850</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019967364 -0.006567411 0.000113644 0.000250518 0.000419431 0.000655492 0.001101647 0.001477832 0.002109337 0.002428537 0.002501309 0.003056721 0.004203504 0.004712129 0.005029838 0.005744706 0.006415806 0.007895751 0.008960844 0.010097253 0.012280974 0.014799898 0.016044976 0.021532498 0.021585298 0.023410057 0.026023287 0.027756093 0.032034317 0.033718669 0.034611775 0.035007279 0.037218249 0.044117404 0.045967071 0.046808178 0.048514045 0.050013519 0.051986296 0.052581659 0.055485560 0.057001808 0.058657721 0.060632370 0.065333688 0.066531220 0.068002721 0.069960602 0.070384896 0.073277942 0.074978248 0.075661476 0.077665455 0.080165253 0.084830169 0.086336725 0.089152017 0.099480052 0.099934418 0.102141708 0.107196621 0.112414390 0.113723361 0.116587940 0.117581097 0.120307115 0.131897189 0.137554005 0.140096961 0.142665777 0.143911034 0.160968827 0.171090905 0.172467295 0.178867600 0.184421015 0.190963875 0.191549342 0.203330826 0.209088241 0.213687020 0.225077110 0.231299251 0.250419073 0.268063378 0.293371098 0.306444624 0.348100389 0.388475502 0.420148591 0.439012576 0.469573201 0.517959373 0.537493318 0.595763491 0.627915412 0.656227657 0.659025904 0.743827189 0.748328269 0.750094087 0.755457665 0.772938875 0.781277993 0.791576992 0.792389038 0.803786570 0.805225583 0.810438908 0.816037312 0.818405341 0.839380361 0.853213031 0.860487561 0.863085299 0.892772781 0.894476520 0.900150659 0.905532844 0.907545771 0.913191521 0.921544383 0.949280484 0.967330258 1.520669807 1.588808491</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="-1.65430911" y3="-3.23146869" z3="11.50603697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59670599" y3="-2.17142137" z3="11.22321164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.9890314" y3="-3.39173673" z3="12.37170192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69635672" y3="-3.42891111" z3="11.84069343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26873642" y3="-4.12550525" z3="10.33120468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31022759" y3="-5.18841248" z3="10.63874933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2261947" y3="-3.92344098" z3="10.01005598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1601293" y3="-3.95611981" z3="9.10148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21156314" y3="-4.17944456" z3="9.36927677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.8303603" y3="-4.66773754" z3="8.32472832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09552969" y3="-2.31801653" z3="7.73356521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24824773" y3="-0.52204461" z3="6.18912545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66227908" y3="-1.14796119" z3="6.23000581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08310591" y3="0.50989515" z3="6.42818793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79580557" y3="-0.54238618" z3="4.75121785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05185492" y3="-0.07398757" z3="4.07529769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70497434" y3="0.09213395" z3="4.69902305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14505935" y3="-1.94353026" z3="4.25065314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82237745" y3="-2.41007274" z3="4.98741243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23105926" y3="-2.56826477" z3="4.25161939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80124418" y3="-1.9937751" z3="2.86765558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73897175" y3="-1.40473243" z3="2.88947921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10116033" y3="-3.0367752" z3="2.65017838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91953915" y3="-1.4874928" z3="1.72561299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03715998" y3="-2.04102388" z3="1.69373927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.41489877" y3="-1.61177562" z3="0.74504742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67715631" y3="-0.41719923" z3="1.84430968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19650686" y3="-3.1465951" z3="7.57371534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19078573" y3="-1.00360268" z3="7.24752717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1742685" y3="-0.52417525" z3="7.31679426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16621316" y3="-2.65273142" z3="8.58591526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56262952" y3="2.90343646" z3="9.92021656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12928329" y3="3.79026537" z3="9.56882002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52916694" y3="2.96176364" z3="9.53577563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52900773" y3="2.94231409" z3="11.03142862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21057592" y3="1.6038309" z3="9.4435173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25295144" y3="1.55576708" z3="9.81369022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26939573" y3="1.60657644" z3="8.34074753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46972937" y3="0.3396258" z3="9.8801902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11055236" y3="-0.5506808" z3="9.76491225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21873005" y3="0.41418645" z3="10.96320511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16093773" y3="0.08551591" z3="9.13698125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53075045" y3="0.99021178" z3="8.67087834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.30057061" y3="-0.90511381" z3="9.36878826">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6543,-3.2315,11.506;-1.5967,-2.1714,11.2232;-.989,-3.3917,12.3717;-2.6964,-3.4289,11.8407;-1.2687,-4.1255,10.3312;-1.3102,-5.1884,10.6387;-.2262,-3.9234,10.0101;-2.1601,-3.9561,9.1015;-3.2116,-4.1794,9.3693;-1.8304,-4.6677,8.3247;-1.0955,-2.318,7.7336;-.2482,-.522,6.1891;.6623,-1.148,6.23;.0831,.5099,6.4282;-.7958,-.5424,4.7512;-.0519,-.074,4.0753;-1.705,.0921,4.699;-1.1451,-1.9435,4.2507;-1.8224,-2.4101,4.9874;-.2311,-2.5683,4.2516;-1.8012,-1.9938,2.8677;-2.739,-1.4047,2.8895;-2.1012,-3.0368,2.6502;-.9195,-1.4875,1.7256;.0372,-2.041,1.6937;-1.4149,-1.6118,.745;-.6772,-.4172,1.8443;-.1965,-3.1466,7.5737;-1.1908,-1.0036,7.2475;-2.1743,-.5242,7.3168;-2.1662,-2.6527,8.5859;-1.5626,2.9034,9.9202;-2.1293,3.7903,9.5688;-.5292,2.9618,9.5358;-1.529,2.9423,11.0314;-2.2106,1.6038,9.4435;-3.253,1.5558,9.8137;-2.2694,1.6066,8.3407;-1.4697,.3396,9.8802;-2.1106,-.5507,9.7649;-1.2187,.4142,10.9632;-.1609,.0855,9.137;.5308,.9902,8.6709;.3006,-.9051,9.3688;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605519984266</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">0.010568976777 0.002057623631 0.037885402361 0.008704663746</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020001788 -0.006390728 0.000114343 0.000251149 0.000418799 0.000662906 0.001101906 0.001483145 0.002143195 0.002451439 0.002507961 0.003057544 0.004213641 0.004774496 0.005030101 0.005738157 0.006418237 0.007902860 0.008960162 0.010683917 0.012731378 0.015075181 0.016587409 0.021549202 0.021662458 0.023495592 0.026023290 0.027909116 0.032033808 0.033714474 0.034645751 0.035005854 0.037205059 0.044176181 0.046035884 0.046841827 0.048588093 0.050012349 0.051986456 0.052585780 0.055521086 0.057085054 0.058657900 0.060647283 0.065584741 0.066741194 0.068012472 0.070060598 0.071745217 0.073479602 0.075040077 0.075660861 0.077700580 0.080160329 0.084834586 0.086798818 0.090872456 0.099822825 0.100071996 0.102132376 0.107197510 0.112419331 0.113774413 0.116917417 0.117677339 0.120745107 0.131959718 0.137610460 0.140906313 0.142879309 0.144082811 0.161362999 0.171199832 0.172580340 0.179094164 0.185155535 0.191418889 0.191801270 0.203339583 0.211319195 0.213685563 0.225050698 0.231312762 0.250619950 0.268666217 0.293364238 0.306449829 0.348102744 0.389217402 0.420160669 0.439062872 0.469602454 0.519806819 0.537508310 0.595764646 0.627930109 0.656540544 0.659385333 0.743828284 0.748327112 0.750089850 0.755478110 0.772942223 0.781282595 0.792307578 0.795079915 0.803786710 0.805282249 0.810506095 0.816167549 0.819962221 0.839768074 0.853224190 0.860508897 0.863124604 0.892942321 0.894489287 0.901192275 0.905634029 0.907732532 0.914934991 0.921742641 0.955781646 0.968091661 1.524927988 1.591324099</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="-1.6326026" y3="-3.2338955" z3="11.50425561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55882059" y3="-2.17060307" z3="11.21606844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95659335" y3="-3.39783901" z3="12.3636149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66465594" y3="-3.42361596" z3="11.84250688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26343688" y3="-4.13315256" z3="10.32778332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30898957" y3="-5.19377464" z3="10.64054092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23547061" y3="-3.93170835" z3="10.00510192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16915549" y3="-3.95661486" z3="9.10677977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21818928" y3="-4.1745521" z3="9.38204833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85140877" y3="-4.67057717" z3="8.32792638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1038155" y3="-2.3233089" z3="7.73501984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25151958" y3="-0.52633563" z3="6.19393703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65811324" y3="-1.15353008" z3="6.23526568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08093081" y3="0.50475556" z3="6.43569586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79643949" y3="-0.54274102" z3="4.75496242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05114771" y3="-0.07331778" z3="4.08138482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70506622" y3="0.09249823" z3="4.70297646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14572886" y3="-1.94253317" z3="4.25074558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82521151" y3="-2.41008598" z3="4.98488281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23228695" y3="-2.56808597" z3="4.2526892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79847719" y3="-1.98905103" z3="2.8659857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73569695" y3="-1.39915937" z3="2.88671279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09878283" y3="-3.03127956" z3="2.64539434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91339878" y3="-1.48100789" z3="1.72731014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04287343" y3="-2.03534227" z3="1.69662776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40645382" y3="-1.60262998" z3="0.74520724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67028098" y3="-0.41118882" z3="1.84901782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20790192" y3="-3.15555885" z3="7.57236329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19721955" y3="-1.00992471" z3="7.24854061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17899694" y3="-0.52726916" z3="7.32023534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17346356" y3="-2.6537257" z3="8.59175163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56310922" y3="2.90708281" z3="9.91169078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12461432" y3="3.79146248" z3="9.56109078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53469651" y3="2.96440197" z3="9.52956011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5236974" y3="2.94943453" z3="11.01370533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.213673" y3="1.60863435" z3="9.43410964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26133761" y3="1.56838462" z3="9.7954391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26286863" y3="1.60901746" z3="8.32960145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48235842" y3="0.34186255" z3="9.88019992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12158953" y3="-0.54590272" z3="9.76631182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23460858" y3="0.42166989" z3="10.96037872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16667209" y3="0.07864958" z3="9.14795221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52500426" y3="0.97715515" z3="8.68428015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2851532" y3="-0.91731005" z3="9.38472001">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6326,-3.2339,11.5043;-1.5588,-2.1706,11.2161;-.9566,-3.3978,12.3636;-2.6647,-3.4236,11.8425;-1.2634,-4.1332,10.3278;-1.309,-5.1938,10.6405;-.2355,-3.9317,10.0051;-2.1692,-3.9566,9.1068;-3.2182,-4.1746,9.382;-1.8514,-4.6706,8.3279;-1.1038,-2.3233,7.735;-.2515,-.5263,6.1939;.6581,-1.1535,6.2353;.0809,.5048,6.4357;-.7964,-.5427,4.755;-.0511,-.0733,4.0814;-1.7051,.0925,4.703;-1.1457,-1.9425,4.2507;-1.8252,-2.4101,4.9849;-.2323,-2.5681,4.2527;-1.7985,-1.9891,2.866;-2.7357,-1.3992,2.8867;-2.0988,-3.0313,2.6454;-.9134,-1.481,1.7273;.0429,-2.0353,1.6966;-1.4065,-1.6026,.7452;-.6703,-.4112,1.849;-.2079,-3.1556,7.5724;-1.1972,-1.0099,7.2485;-2.179,-.5273,7.3202;-2.1735,-2.6537,8.5918;-1.5631,2.9071,9.9117;-2.1246,3.7915,9.5611;-.5347,2.9644,9.5296;-1.5237,2.9494,11.0137;-2.2137,1.6086,9.4341;-3.2613,1.5684,9.7954;-2.2629,1.609,8.3296;-1.4824,.3419,9.8802;-2.1216,-.5459,9.7663;-1.2346,.4217,10.9604;-.1667,.0786,9.148;.525,.9772,8.6843;.2852,-.9173,9.3847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605561276841</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">0.007269709610 0.001651545818 0.031771565640 0.008702754996</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020003771 -0.005026813 0.000115516 0.000251103 0.000419162 0.000664238 0.001102426 0.001483691 0.002188953 0.002472071 0.002518694 0.003061544 0.004215634 0.004812407 0.005032351 0.005911071 0.006452355 0.007905703 0.008991732 0.010719820 0.012764299 0.015102477 0.016806797 0.021548972 0.021845725 0.023495196 0.026059617 0.027983433 0.032037379 0.033792707 0.034645023 0.035066134 0.037398859 0.044219594 0.046076090 0.046857301 0.048599734 0.050037054 0.051986371 0.052589117 0.055625148 0.057387045 0.058657672 0.060638365 0.065556619 0.066717120 0.068029580 0.070051581 0.072658896 0.074168954 0.075455188 0.075660330 0.077817627 0.080165325 0.084887973 0.087021000 0.092358479 0.099894198 0.100846875 0.102305073 0.107197266 0.112419452 0.113773494 0.117059594 0.118049781 0.120748262 0.132021164 0.137618507 0.141283921 0.142968613 0.144125016 0.161556883 0.171358360 0.172618877 0.179133655 0.186005862 0.191463459 0.192376455 0.203338699 0.212287372 0.213770376 0.225150272 0.231663883 0.250889390 0.268696326 0.293359171 0.306457943 0.348139950 0.389963509 0.420225623 0.439242049 0.469861100 0.520696455 0.537602061 0.595768811 0.627949336 0.656872851 0.661164460 0.743829382 0.748328389 0.750092129 0.755486786 0.772944739 0.781287069 0.792979291 0.798408309 0.803792206 0.805937486 0.810518395 0.816256418 0.822430351 0.839803634 0.853224535 0.860525378 0.863142515 0.893031027 0.894489137 0.901233847 0.905658781 0.907729587 0.915966087 0.922098204 0.960571225 0.970160400 1.526871436 1.592190186</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="-1.60681795" y3="-3.22694359" z3="11.49909043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52919677" y3="-2.16758641" z3="11.20871121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.92482178" y3="-3.39805357" z3="12.35252689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64543675" y3="-3.3988983" z3="11.85600372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26232324" y3="-4.13787692" z3="10.32614748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32365064" y3="-5.20164541" z3="10.64083511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22248587" y3="-3.9588873" z3="9.983991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1744761" y3="-3.9599916" z3="9.11346597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22520389" y3="-4.16998024" z3="9.40463503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87079054" y3="-4.67866086" z3="8.32921059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11061517" y3="-2.3283008" z3="7.73741437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25550834" y3="-0.53002805" z3="6.1987022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65354556" y3="-1.15817584" z3="6.24044834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07756013" y3="0.50024367" z3="6.44301223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79746725" y3="-0.54261488" z3="4.75846641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05035907" y3="-0.07166924" z3="4.0875579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70581085" y3="0.09313481" z3="4.70585132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14618813" y3="-1.94112893" z3="4.25045513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82738804" y3="-2.40973073" z3="4.98227586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23294409" y3="-2.56697397" z3="4.253253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79566328" y3="-1.98462744" z3="2.86412664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73263308" y3="-1.39430196" z3="2.88377388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09589653" y3="-3.02626599" z3="2.640706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90741763" y3="-1.47459059" z3="1.72877283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04873849" y3="-2.02921101" z3="1.69953084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39783802" y3="-1.5939549" z3="0.74504287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66419376" y3="-0.40509844" z3="1.85341645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21540902" y3="-3.16026579" z3="7.574132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20305542" y3="-1.01375475" z3="7.2517533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18470174" y3="-0.53098638" z3="7.32208506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17876422" y3="-2.65930839" z3="8.59350845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56395555" y3="2.90852862" z3="9.90192118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12003912" y3="3.79526803" z3="9.54627013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52880732" y3="2.95887558" z3="9.52726077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53413453" y3="2.95358662" z3="11.00817462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21578376" y3="1.61071569" z3="9.42504912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26063377" y3="1.57216018" z3="9.78263955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26016952" y3="1.60718359" z3="8.32157159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4897984" y3="0.34391849" z3="9.87962542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13472657" y3="-0.54235767" z3="9.76529541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25241146" y3="0.4266801" z3="10.96608219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17643371" y3="0.07335768" z3="9.15425397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52411805" y3="0.96877009" z3="8.69281604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27162687" y3="-0.92116586" z3="9.39251034">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6068,-3.2269,11.4991;-1.5292,-2.1676,11.2087;-.9248,-3.3981,12.3525;-2.6454,-3.3989,11.856;-1.2623,-4.1379,10.3261;-1.3237,-5.2016,10.6408;-.2225,-3.9589,9.984;-2.1745,-3.96,9.1135;-3.2252,-4.17,9.4046;-1.8708,-4.6787,8.3292;-1.1106,-2.3283,7.7374;-.2555,-.53,6.1987;.6535,-1.1582,6.2404;.0776,.5002,6.443;-.7975,-.5426,4.7585;-.0504,-.0717,4.0876;-1.7058,.0931,4.7059;-1.1462,-1.9411,4.2505;-1.8274,-2.4097,4.9823;-.2329,-2.567,4.2533;-1.7957,-1.9846,2.8641;-2.7326,-1.3943,2.8838;-2.0959,-3.0263,2.6407;-.9074,-1.4746,1.7288;.0487,-2.0292,1.6995;-1.3978,-1.594,.745;-.6642,-.4051,1.8534;-.2154,-3.1603,7.5741;-1.2031,-1.0138,7.2518;-2.1847,-.531,7.3221;-2.1788,-2.6593,8.5935;-1.564,2.9085,9.9019;-2.12,3.7953,9.5463;-.5288,2.9589,9.5273;-1.5341,2.9536,11.0082;-2.2158,1.6107,9.425;-3.2606,1.5722,9.7826;-2.2602,1.6072,8.3216;-1.4898,.3439,9.8796;-2.1347,-.5424,9.7653;-1.2524,.4267,10.9661;-.1764,.0734,9.1543;.5241,.9688,8.6928;.2716,-.9212,9.3925;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605563607644</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">0.007553195773 0.001531331429 0.033378904308 0.008703630725</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020003962 -0.004862759 0.000115309 0.000252205 0.000418566 0.000678076 0.001102541 0.001483818 0.002209984 0.002485738 0.002573474 0.003063884 0.004219083 0.004897056 0.005032718 0.006117630 0.006520652 0.007912503 0.009147176 0.010761422 0.012813788 0.015111120 0.016794349 0.021549234 0.021936600 0.023570837 0.026163155 0.027992569 0.032040725 0.033850597 0.034650796 0.035124810 0.037666520 0.044258214 0.046084476 0.046857462 0.048642008 0.050078820 0.051987879 0.052587864 0.055714298 0.057574077 0.058661787 0.060660336 0.065651816 0.066786455 0.068027415 0.070048175 0.072887994 0.074626001 0.075655361 0.076332241 0.077921803 0.080236290 0.084925117 0.087192173 0.093453591 0.099907236 0.101457938 0.103294873 0.107199004 0.112421549 0.113794183 0.117048122 0.118445124 0.120977720 0.132129963 0.137629795 0.141607039 0.143020343 0.144167906 0.161672055 0.171343242 0.172684420 0.179137663 0.187523117 0.191470212 0.193020925 0.203334951 0.212303304 0.213960208 0.225341517 0.232259128 0.251214170 0.268898105 0.293367921 0.306462146 0.348203740 0.390113170 0.420359455 0.439447122 0.470486387 0.520675274 0.537753843 0.595771052 0.627952549 0.656871114 0.662379280 0.743839444 0.748340877 0.750123983 0.755489780 0.772944625 0.781288489 0.794327841 0.801213058 0.803802967 0.807422937 0.810524112 0.816309212 0.825240344 0.839869667 0.853239333 0.860603688 0.863153600 0.893118174 0.894491256 0.901290337 0.905661821 0.907737641 0.916388073 0.922402716 0.962574489 0.973486907 1.527318481 1.592190681</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="-1.58353896" y3="-3.22844212" z3="11.49960558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49581787" y3="-2.17087351" z3="11.20090279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.89702535" y3="-3.39996623" z3="12.34618742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.61261599" y3="-3.39228925" z3="11.85810324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25818435" y3="-4.14583696" z3="10.32248671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3169551" y3="-5.20172301" z3="10.64450192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2329776" y3="-3.96680247" z3="9.97769514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18388054" y3="-3.96143625" z3="9.11835687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22741848" y3="-4.16974024" z3="9.41192337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.8877131" y3="-4.68005954" z3="8.33771605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1188346" y3="-2.33286884" z3="7.73916686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26012914" y3="-0.53423801" z3="6.20358021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64774362" y3="-1.16404596" z3="6.24580193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07452652" y3="0.49495169" z3="6.45039204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7990733" y3="-0.54282586" z3="4.7623122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05017569" y3="-0.07090855" z3="4.09421391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70686562" y3="0.09370916" z3="4.70924516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14767078" y3="-1.93986537" z3="4.25018435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8310446" y3="-2.40977002" z3="4.97924167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23491881" y3="-2.56641205" z3="4.25377218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7934902" y3="-1.97938375" z3="2.8619184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73004623" y3="-1.38836177" z3="2.88040415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09397422" y3="-3.02026461" z3="2.63500583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90160506" y3="-1.46723559" z3="1.73033512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05428651" y3="-2.02238295" z3="1.70271321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38916068" y3="-1.58405254" z3="0.74487778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65807061" y3="-0.39820757" z3="1.85811289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22627564" y3="-3.16826979" z3="7.57295395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21026139" y3="-1.01925488" z3="7.25319124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19082351" y3="-0.53427981" z3="7.32524621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18633579" y3="-2.65945149" z3="8.60043681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56245648" y3="2.91172039" z3="9.89214204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11002036" y3="3.80173089" z3="9.51924343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52347225" y3="2.95371772" z3="9.52660886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5478193" y3="2.96408393" z3="11.00038459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21736338" y3="1.61507371" z3="9.41738425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26744602" y3="1.58485296" z3="9.76823382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25607599" y3="1.60629745" z3="8.31425677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50224283" y3="0.34594804" z3="9.8799648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15034699" y3="-0.53738126" z3="9.76371541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26663579" y3="0.43004128" z3="10.96296683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18155669" y3="0.06585975" z3="9.16464486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53048516" y3="0.95393172" z3="8.7048451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25491569" y3="-0.93590109" z3="9.40739691">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5835,-3.2284,11.4996;-1.4958,-2.1709,11.2009;-.897,-3.4,12.3462;-2.6126,-3.3923,11.8581;-1.2582,-4.1458,10.3225;-1.317,-5.2017,10.6445;-.233,-3.9668,9.9777;-2.1839,-3.9614,9.1184;-3.2274,-4.1697,9.4119;-1.8877,-4.6801,8.3377;-1.1188,-2.3329,7.7392;-.2601,-.5342,6.2036;.6477,-1.164,6.2458;.0745,.495,6.4504;-.7991,-.5428,4.7623;-.0502,-.0709,4.0942;-1.7069,.0937,4.7092;-1.1477,-1.9399,4.2502;-1.831,-2.4098,4.9792;-.2349,-2.5664,4.2538;-1.7935,-1.9794,2.8619;-2.73,-1.3884,2.8804;-2.094,-3.0203,2.635;-.9016,-1.4672,1.7303;.0543,-2.0224,1.7027;-1.3892,-1.5841,.7449;-.6581,-.3982,1.8581;-.2263,-3.1683,7.573;-1.2103,-1.0193,7.2532;-2.1908,-.5343,7.3252;-2.1863,-2.6595,8.6004;-1.5625,2.9117,9.8921;-2.11,3.8017,9.5192;-.5235,2.9537,9.5266;-1.5478,2.9641,11.0004;-2.2174,1.6151,9.4174;-3.2674,1.5849,9.7682;-2.2561,1.6063,8.3143;-1.5022,.3459,9.88;-2.1503,-.5374,9.7637;-1.2666,.43,10.963;-.1816,.0659,9.1646;.5305,.9539,8.7048;.2549,-.9359,9.4074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605546085553</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">0.007422604325 0.001643281403 0.035387553403 0.008704358171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020003384 -0.005975594 0.000115114 0.000255536 0.000421195 0.000690684 0.001102702 0.001515707 0.002210176 0.002486733 0.002694422 0.003072852 0.004216649 0.005031339 0.005066347 0.006174526 0.006532544 0.007916021 0.009252484 0.010970490 0.013104812 0.015158655 0.017106175 0.021551902 0.021923205 0.024156194 0.026441997 0.027992781 0.032040793 0.033854844 0.034651653 0.035154975 0.037760373 0.044320130 0.046084697 0.046857996 0.048962883 0.050136985 0.051995580 0.052599778 0.055740359 0.057551397 0.058667553 0.060782250 0.065793669 0.066900029 0.068020244 0.070109486 0.072966600 0.074925287 0.075655394 0.077014378 0.077952467 0.080308030 0.084922795 0.087334683 0.094177033 0.099919271 0.101764001 0.104678388 0.107200784 0.112425239 0.113843416 0.117085035 0.118610907 0.121851580 0.132290747 0.137655744 0.141908084 0.143125853 0.144401296 0.161764030 0.171563011 0.172810382 0.179139331 0.188935396 0.191620403 0.193718877 0.203363072 0.212400546 0.214118430 0.225424251 0.232826256 0.251307617 0.269915873 0.293404014 0.306461308 0.348318755 0.390106350 0.420507705 0.439850155 0.471303954 0.522274402 0.537908520 0.595771916 0.628006775 0.657080335 0.662430120 0.743851220 0.748387500 0.750238144 0.755503043 0.772945875 0.781288461 0.795980430 0.803648849 0.803899971 0.809534278 0.810547745 0.816324532 0.828503356 0.840015455 0.853256699 0.860851721 0.863156988 0.893253784 0.894526291 0.901809902 0.905662325 0.907752165 0.916573494 0.922751188 0.963142148 0.976419455 1.527378932 1.592631787</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="-1.5616515" y3="-3.22343586" z3="11.49386385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.47097315" y3="-2.16910754" z3="11.19153895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.8616378" y3="-3.40002152" z3="12.3348307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59428065" y3="-3.37410428" z3="11.87539779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25591844" y3="-4.14680993" z3="10.32102759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32382647" y3="-5.20466192" z3="10.647568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.223037" y3="-3.98395377" z3="9.95465653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19050259" y3="-3.96323471" z3="9.12511131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23946066" y3="-4.15949376" z3="9.43723435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91164477" y3="-4.69019886" z3="8.33693379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12560968" y3="-2.3377213" z3="7.74095586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2642515" y3="-0.53725297" z3="6.20781511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64331381" y3="-1.16721534" z3="6.24990001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07027759" y3="0.49134988" z3="6.45712305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80057479" y3="-0.54252664" z3="4.76555599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05082911" y3="-0.06908898" z3="4.09975817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70832096" y3="0.09394969" z3="4.71251797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.147958" y3="-1.93839063" z3="4.24955527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83310963" y3="-2.40982332" z3="4.97591957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2352565" y3="-2.56498379" z3="4.25407008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79003305" y3="-1.97489144" z3="2.85955793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72656223" y3="-1.38378189" z3="2.87670623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08999547" y3="-3.0151869" z3="2.62970046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89508605" y3="-1.46068695" z3="1.73140992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06104114" y3="-2.01551857" z3="1.70551882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37977846" y3="-1.57602529" z3="0.74449412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65225437" y3="-0.39187009" z3="1.86155465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2342564" y3="-3.17409554" z3="7.57427295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21639815" y3="-1.02447817" z3="7.25465561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19572708" y3="-0.53741146" z3="7.32820187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19145587" y3="-2.66309958" z3="8.60315175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56322866" y3="2.91224589" z3="9.88330699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1086407" y3="3.79703443" z3="9.51530933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52635934" y3="2.95404052" z3="9.520923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54390101" y3="2.9662826" z3="10.98544302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21899654" y3="1.61552778" z3="9.40775629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.27564497" y3="1.59228909" z3="9.74812908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24457488" y3="1.60410268" z3="8.30099093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.51006316" y3="0.34490512" z3="9.88252821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15827428" y3="-0.53694448" z3="9.76798544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.28212815" y3="0.43442983" z3="10.96870084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18807767" y3="0.05845363" z3="9.17539921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52328626" y3="0.94289683" z3="8.71797992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.24399911" y3="-0.94210519" z3="9.41736233">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5617,-3.2234,11.4939;-1.471,-2.1691,11.1915;-.8616,-3.4,12.3348;-2.5943,-3.3741,11.8754;-1.2559,-4.1468,10.321;-1.3238,-5.2047,10.6476;-.223,-3.984,9.9547;-2.1905,-3.9632,9.1251;-3.2395,-4.1595,9.4372;-1.9116,-4.6902,8.3369;-1.1256,-2.3377,7.741;-.2643,-.5373,6.2078;.6433,-1.1672,6.2499;.0703,.4913,6.4571;-.8006,-.5425,4.7656;-.0508,-.0691,4.0998;-1.7083,.0939,4.7125;-1.148,-1.9384,4.2496;-1.8331,-2.4098,4.9759;-.2353,-2.565,4.2541;-1.79,-1.9749,2.8596;-2.7266,-1.3838,2.8767;-2.09,-3.0152,2.6297;-.8951,-1.4607,1.7314;.061,-2.0155,1.7055;-1.3798,-1.576,.7445;-.6523,-.3919,1.8616;-.2343,-3.1741,7.5743;-1.2164,-1.0245,7.2547;-2.1957,-.5374,7.3282;-2.1915,-2.6631,8.6032;-1.5632,2.9122,9.8833;-2.1086,3.797,9.5153;-.5264,2.954,9.5209;-1.5439,2.9663,10.9854;-2.219,1.6155,9.4078;-3.2756,1.5923,9.7481;-2.2446,1.6041,8.301;-1.5101,.3449,9.8825;-2.1583,-.5369,9.768;-1.2821,.4344,10.9687;-.1881,.0585,9.1754;.5233,.9429,8.718;.244,-.9421,9.4174;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605518655073</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">0.007268569790 0.001832628714 0.039605517414 0.008702947199</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020002191 -0.006201743 0.000116564 0.000257571 0.000420393 0.000700344 0.001102664 0.001570739 0.002214367 0.002490166 0.002732031 0.003164162 0.004224259 0.005032707 0.005200681 0.006187877 0.006572130 0.007980957 0.009288019 0.011004634 0.013237382 0.015165194 0.017360017 0.021565469 0.021963279 0.025072676 0.027128001 0.027997572 0.032046138 0.033867237 0.034653347 0.035159865 0.037752396 0.044506435 0.046089371 0.046857730 0.049346138 0.050201524 0.052014489 0.052646929 0.055738254 0.058053639 0.058667113 0.061045835 0.065798782 0.066875629 0.068022590 0.070435080 0.072989891 0.075306495 0.075693099 0.077610498 0.077957586 0.080315157 0.084931797 0.087486089 0.094597447 0.099937285 0.102249808 0.105594322 0.107200609 0.112425818 0.113844503 0.117089964 0.118693527 0.122784775 0.132439644 0.137698977 0.142010055 0.143267620 0.145257220 0.161895265 0.171989760 0.173406304 0.179283972 0.189473759 0.192121841 0.194257337 0.203521498 0.212932041 0.214134563 0.225468187 0.233027640 0.251496703 0.270951536 0.293510468 0.306462819 0.348364967 0.390110046 0.420615621 0.440471516 0.472057318 0.526474041 0.538153334 0.595772841 0.628106631 0.657793875 0.663025880 0.743856070 0.748423358 0.750332403 0.755510481 0.772948064 0.781288490 0.796400252 0.803808263 0.806330511 0.810537222 0.811907205 0.816324108 0.830148857 0.840173441 0.853267790 0.861473795 0.863156874 0.893655897 0.894565857 0.902846137 0.905674590 0.907866731 0.917014002 0.923889626 0.963356185 0.979336645 1.528352531 1.593939888</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="-1.53687398" y3="-3.21963263" z3="11.49210062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43136763" y3="-2.16448418" z3="11.18232281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.83867679" y3="-3.39563196" z3="12.32585676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.56396445" y3="-3.35814838" z3="11.87462025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25208869" y3="-4.15545122" z3="10.31967016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33057854" y3="-5.21250644" z3="10.64892473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22732371" y3="-4.00122005" z3="9.95261661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19860417" y3="-3.96439395" z3="9.1327917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23857656" y3="-4.16111117" z3="9.44872336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.92511435" y3="-4.68791958" z3="8.34855661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13526496" y3="-2.34246732" z3="7.74355894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63709739" y3="-1.17334833" z3="6.25590284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06664707" y3="0.48589724" z3="6.4649009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1492" y3="-1.93701199" z3="4.24867904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78746156" y3="-1.96970722" z3="2.85679053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="-0.88892198" y3="-1.45277182" z3="1.73257907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a25" x3="0.06726786" y3="-2.00758335" z3="1.70840712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37049735" y3="-1.56563917" z3="0.74366639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64636586" y3="-0.38414822" z3="1.86623153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.24623136" y3="-3.18089479" z3="7.57447266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22424187" y3="-1.02848941" z3="7.25753251">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20301985" y3="-0.54074805" z3="7.33108183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20035248" y3="-2.66549609" z3="8.60874121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56290314" y3="2.91238394" z3="9.87325095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10032188" y3="3.80351842" z3="9.49280741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51966647" y3="2.94698546" z3="9.51959262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.55693972" y3="2.96990731" z3="10.98043128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22175004" y3="1.6176202" z3="9.39738066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26830453" y3="1.59174204" z3="9.73752578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24819289" y3="1.60163392" z3="8.29583166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.52007332" y3="0.34831587" z3="9.87948126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.17267324" y3="-0.5321582" z3="9.76503334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30019302" y3="0.44104715" z3="10.96827495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19666081" y3="0.05198095" z3="9.18185262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5328079" y3="0.93105873" z3="8.72732052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22681831" y3="-0.95312705" z3="9.42852756">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5369,-3.2196,11.4921;-1.4314,-2.1645,11.1823;-.8387,-3.3956,12.3259;-2.564,-3.3581,11.8746;-1.2521,-4.1555,10.3197;-1.3306,-5.2125,10.6489;-.2273,-4.0012,9.9526;-2.1986,-3.9644,9.1328;-3.2386,-4.1611,9.4487;-1.9251,-4.6879,8.3486;-1.1353,-2.3425,7.7436;-.2695,-.5417,6.2127;.6371,-1.1733,6.2559;.0666,.4859,6.4649;-.8025,-.5426,4.7691;-.0506,-.0674,4.1065;-1.7099,.0944,4.7156;-1.1492,-1.937,4.2487;-1.8364,-2.4099,4.9722;-.2368,-2.564,4.2541;-1.7875,-1.9697,2.8568;-2.7237,-1.3782,2.8728;-2.0872,-3.0093,2.6234;-.8889,-1.4528,1.7326;.0673,-2.0076,1.7084;-1.3705,-1.5656,.7437;-.6464,-.3841,1.8662;-.2462,-3.1809,7.5745;-1.2242,-1.0285,7.2575;-2.203,-.5407,7.3311;-2.2004,-2.6655,8.6087;-1.5629,2.9124,9.8733;-2.1003,3.8035,9.4928;-.5197,2.947,9.5196;-1.5569,2.9699,10.9804;-2.2218,1.6176,9.3974;-3.2683,1.5917,9.7375;-2.2482,1.6016,8.2958;-1.5201,.3483,9.8795;-2.1727,-.5322,9.765;-1.3002,.441,10.9683;-.1967,.052,9.1819;.5328,.9311,8.7273;.2268,-.9531,9.4285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605515351543</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">0.008116493598 0.001886372239 0.034991235059 0.008703305793</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020003044 -0.006237721 0.000116233 0.000257823 0.000426623 0.000701583 0.001102663 0.001609765 0.002217579 0.002505791 0.002733599 0.003262892 0.004234111 0.005035465 0.005200899 0.006291864 0.006682560 0.008046451 0.009302991 0.011010569 0.013228518 0.015181201 0.017332315 0.021573458 0.021985343 0.025440167 0.027831196 0.028067102 0.032062351 0.033917609 0.034656325 0.035163039 0.037771100 0.044889639 0.046142263 0.046869522 0.049448562 0.050198472 0.052025182 0.052682898 0.055802946 0.058663045 0.059277655 0.061424096 0.065803016 0.066938868 0.068055668 0.071083443 0.072989112 0.075525830 0.076013120 0.077915435 0.078354344 0.080348938 0.084937971 0.087728599 0.094810225 0.099955310 0.103229408 0.106056131 0.107222330 0.112426569 0.113851065 0.117196804 0.118811791 0.123323135 0.132505405 0.137726792 0.142011049 0.143327067 0.146352110 0.162016999 0.172055799 0.173983402 0.179913986 0.189439503 0.192666012 0.194195549 0.203653602 0.213803917 0.214579768 0.225471986 0.233016825 0.251551627 0.271016225 0.293519089 0.306475358 0.348384570 0.390585012 0.420647559 0.440927681 0.472367971 0.529580309 0.538394219 0.595772871 0.628181422 0.658243390 0.664989847 0.743855937 0.748423805 0.750332718 0.755510903 0.772948088 0.781288459 0.796462762 0.803821965 0.808486136 0.810659740 0.813795464 0.816367707 0.830211028 0.840185858 0.853267854 0.862766817 0.863212176 0.894000699 0.894654523 0.903393066 0.905716129 0.908371327 0.917620433 0.926307603 0.963393298 0.980816777 1.531188365 1.597155416</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="-1.51478382" y3="-3.21518887" z3="11.48900067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.41100036" y3="-2.1669233" z3="11.17531757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.80368556" y3="-3.39911928" z3="12.31835134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54060036" y3="-3.34256502" z3="11.88515796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24983543" y3="-4.1561442" z3="10.31811912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32700217" y3="-5.20596029" z3="10.65739054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22476535" y3="-4.01229612" z3="9.93302738">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2045681" y3="-3.96639456" z3="9.13989375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24662838" y3="-4.15428219" z3="9.47029122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.94697971" y3="-4.6980525" z3="8.34996942">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80433168" y3="-0.54277405" z3="4.77233628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05077881" y3="-0.06618361" z3="4.11282435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71139259" y3="0.09477443" z3="4.71828389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15015253" y3="-1.93562982" z3="4.24752709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8394926" y3="-2.4100695" z3="4.9679575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23791714" y3="-2.56289219" z3="4.25402527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78416617" y3="-1.96437502" z3="2.85359425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7203895" y3="-1.37271815" z3="2.86826962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07430312" y3="-1.99920201" z3="1.71131606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36023868" y3="-1.55478815" z3="0.74290617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63982485" y3="-0.37625752" z3="1.8708296">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-0.25645918" y3="-3.18828589" z3="7.57366933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.23227884" y3="-1.03532923" z3="7.25795131">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2090237" y3="-0.54346304" z3="7.33469019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20600597" y3="-2.66775925" z3="8.61428722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56172286" y3="2.91334015" z3="9.86427665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09326162" y3="3.80290002" z3="9.47346595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51620104" y3="2.94001166" z3="9.51727011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.56487511" y3="2.97882" z3="10.97038853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22008088" y3="1.61757356" z3="9.39307689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28586778" y3="1.60754771" z3="9.71908991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23386818" y3="1.59657196" z3="8.28696008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.52822179" y3="0.34573729" z3="9.88348592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.18448311" y3="-0.53188876" z3="9.76657512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30756524" y3="0.44135944" z3="10.96726861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.20066755" y3="0.04473142" z3="9.19253409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5218072" y3="0.91817511" z3="8.73819279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.21505578" y3="-0.96362754" z3="9.43851326">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5148,-3.2152,11.489;-1.411,-2.1669,11.1753;-.8037,-3.3991,12.3184;-2.5406,-3.3426,11.8852;-1.2498,-4.1561,10.3181;-1.327,-5.206,10.6574;-.2248,-4.0123,9.933;-2.2046,-3.9664,9.1399;-3.2466,-4.1543,9.4703;-1.947,-4.6981,8.35;-1.1435,-2.3476,7.7448;-.2747,-.5461,6.2172;.6308,-1.1791,6.2606;.0625,.4805,6.4716;-.8043,-.5428,4.7723;-.0508,-.0662,4.1128;-1.7114,.0948,4.7183;-1.1502,-1.9356,4.2475;-1.8395,-2.4101,4.968;-.2379,-2.5629,4.254;-1.7842,-1.9644,2.8536;-2.7204,-1.3727,2.8683;-2.0834,-3.0033,2.6163;-.882,-1.4445,1.7337;.0743,-1.9992,1.7113;-1.3602,-1.5548,.7429;-.6398,-.3763,1.8708;-.2565,-3.1883,7.5737;-1.2323,-1.0353,7.258;-2.209,-.5435,7.3347;-2.206,-2.6678,8.6143;-1.5617,2.9133,9.8643;-2.0933,3.8029,9.4735;-.5162,2.94,9.5173;-1.5649,2.9788,10.9704;-2.2201,1.6176,9.3931;-3.2859,1.6075,9.7191;-2.2339,1.5966,8.287;-1.5282,.3457,9.8835;-2.1845,-.5319,9.7666;-1.3076,.4414,10.9673;-.2007,.0447,9.1925;.5218,.9182,8.7382;.2151,-.9636,9.4385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605487589432</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">0.011158055430 0.002134293098 0.031263055008 0.008704901355</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020092408 -0.006507817 0.000116617 0.000257899 0.000423203 0.000707394 0.001103107 0.001613769 0.002216576 0.002511180 0.002736071 0.003294749 0.004261945 0.005039204 0.005269918 0.006323673 0.006688026 0.008044987 0.009339730 0.011053523 0.013305305 0.015239515 0.017759739 0.021573128 0.021979206 0.025482263 0.027884856 0.028180991 0.032072838 0.033935264 0.034656751 0.035168499 0.037767237 0.045267594 0.046302070 0.046913393 0.049439334 0.050242999 0.052024734 0.052681415 0.055924592 0.058662377 0.060182186 0.061843094 0.065873473 0.067094004 0.068112894 0.071273659 0.072988292 0.075533056 0.076255961 0.077906813 0.078923076 0.080619051 0.084937298 0.088066559 0.094870059 0.099967804 0.104444130 0.106193452 0.107302225 0.112427884 0.113848615 0.117741023 0.119028993 0.123741201 0.132530913 0.137745460 0.142002502 0.143340574 0.146973864 0.162071834 0.172061795 0.174023373 0.180681127 0.189497683 0.192899783 0.194333118 0.203690047 0.213860744 0.217419176 0.225580253 0.233378100 0.251714026 0.271008141 0.293510691 0.306484915 0.348378195 0.392798879 0.420644332 0.441242282 0.472487310 0.530293846 0.538542339 0.595774645 0.628180267 0.658266677 0.666223593 0.743857865 0.748444037 0.750397172 0.755630131 0.772948833 0.781289092 0.797477448 0.803834552 0.809862260 0.811339391 0.815352211 0.816724023 0.830492477 0.840211402 0.853267534 0.863102036 0.864768243 0.894083211 0.894731355 0.903411533 0.905732570 0.908833026 0.918144889 0.929053937 0.963440350 0.981959759 1.535963285 1.602433047</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="-1.49270709" y3="-3.21276379" z3="11.48733091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.37973731" y3="-2.16520544" z3="11.16334583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.77633258" y3="-3.39148712" z3="12.30865839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.51430048" y3="-3.33029739" z3="11.89852897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24560642" y3="-4.16080718" z3="10.31856815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33234622" y3="-5.21276999" z3="10.66149455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22617042" y3="-4.02510033" z3="9.92754911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21271686" y3="-3.96794941" z3="9.14834642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25057964" y3="-4.15163251" z3="9.48841522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.96287284" y3="-4.69957374" z3="8.3616943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.15312159" y3="-2.3536153" z3="7.7458079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.28171967" y3="-0.55058912" z3="6.22056428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.62314862" y3="-1.18431178" z3="6.26474682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05580832" y3="0.4750575" z3="6.47875112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80647133" y3="-0.54312634" z3="4.77404643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05048617" y3="-0.0652007" z3="4.11824789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71305925" y3="0.09493088" z3="4.71851299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15101046" y3="-1.93443664" z3="4.2443389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84255247" y3="-2.4106531" z3="4.96156077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23894343" y3="-2.56192154" z3="4.25177291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7806259" y3="-1.95904256" z3="2.84833873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71700324" y3="-1.36760441" z3="2.86182543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07885015" y3="-2.99727912" z3="2.60687413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87488206" y3="-1.43556112" z3="1.73296874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08177319" y3="-1.98969908" z3="1.71231427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34968754" y3="-1.54341339" z3="0.7403447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63381889" y3="-0.3676319" z3="1.87384622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.26855919" y3="-3.1962344" z3="7.57157751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.24155942" y3="-1.04082385" z3="7.258515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21752968" y3="-0.54878803" z3="7.33653255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21335755" y3="-2.67093914" z3="8.61934093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56186175" y3="2.91508766" z3="9.8539592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09061545" y3="3.80158535" z3="9.46590923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51787742" y3="2.94217099" z3="9.51080936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.56327412" y3="2.98115538" z3="10.95653742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22487296" y3="1.6208493" z3="9.38030782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.27649139" y3="1.60712849" z3="9.70652727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23217953" y3="1.59498573" z3="8.27611782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.53860018" y3="0.3483767" z3="9.88355882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.19247552" y3="-0.52857427" z3="9.77104664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.33132023" y3="0.44824052" z3="10.97626111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.2093924" y3="0.03552773" z3="9.20381258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53638907" y3="0.90445499" z3="8.75284683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2000878" y3="-0.97313122" z3="9.44991868">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4927,-3.2128,11.4873;-1.3797,-2.1652,11.1633;-.7763,-3.3915,12.3087;-2.5143,-3.3303,11.8985;-1.2456,-4.1608,10.3186;-1.3323,-5.2128,10.6615;-.2262,-4.0251,9.9275;-2.2127,-3.9679,9.1483;-3.2506,-4.1516,9.4884;-1.9629,-4.6996,8.3617;-1.1531,-2.3536,7.7458;-.2817,-.5506,6.2206;.6231,-1.1843,6.2647;.0558,.4751,6.4788;-.8065,-.5431,4.774;-.0505,-.0652,4.1182;-1.7131,.0949,4.7185;-1.151,-1.9344,4.2443;-1.8426,-2.4107,4.9616;-.2389,-2.5619,4.2518;-1.7806,-1.959,2.8483;-2.717,-1.3676,2.8618;-2.0789,-2.9973,2.6069;-.8749,-1.4356,1.733;.0818,-1.9897,1.7123;-1.3497,-1.5434,.7403;-.6338,-.3676,1.8738;-.2686,-3.1962,7.5716;-1.2416,-1.0408,7.2585;-2.2175,-.5488,7.3365;-2.2134,-2.6709,8.6193;-1.5619,2.9151,9.854;-2.0906,3.8016,9.4659;-.5179,2.9422,9.5108;-1.5633,2.9812,10.9565;-2.2249,1.6208,9.3803;-3.2765,1.6071,9.7065;-2.2322,1.595,8.2761;-1.5386,.3484,9.8836;-2.1925,-.5286,9.771;-1.3313,.4482,10.9763;-.2094,.0355,9.2038;.5364,.9045,8.7528;.2001,-.9731,9.4499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605457334414</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">0.016075744591 0.002320167638 0.035401390820 0.008703599959</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020655938 -0.006677285 0.000116297 0.000258770 0.000424725 0.000708607 0.001103152 0.001651726 0.002215454 0.002511728 0.002747795 0.003307868 0.004256323 0.005039974 0.005461768 0.006324641 0.006805398 0.008086625 0.009455477 0.011066847 0.013371009 0.015270616 0.018761296 0.021574982 0.021989299 0.025480352 0.027886592 0.028186430 0.032073699 0.033935140 0.034673966 0.035172051 0.037793791 0.045457210 0.046457272 0.046986742 0.049477551 0.050367339 0.052026896 0.052681230 0.056134284 0.058665609 0.060507838 0.062085948 0.065926652 0.067210522 0.068177165 0.071268386 0.072987174 0.075534811 0.076274426 0.077908053 0.078937198 0.080839613 0.084937864 0.088241855 0.094874321 0.099972479 0.105333044 0.106182705 0.107399173 0.112427763 0.113990997 0.118466702 0.119228099 0.124077575 0.132548631 0.137760641 0.142059635 0.143339214 0.147152492 0.162069645 0.172152548 0.174102453 0.180829923 0.189506836 0.192888066 0.194447481 0.203685534 0.213866449 0.221152380 0.226015767 0.234479237 0.252008007 0.271165295 0.293532543 0.306498240 0.348374104 0.396314836 0.420646453 0.441464424 0.472547735 0.530268277 0.538591046 0.595780257 0.628183903 0.658266644 0.666345714 0.743857614 0.748465227 0.750464703 0.755960715 0.772950903 0.781289663 0.798325058 0.803843089 0.810178122 0.812928989 0.815829633 0.818762965 0.830901252 0.840435593 0.853270135 0.863108809 0.867075413 0.894122000 0.894778612 0.903453091 0.905736073 0.908974009 0.918333281 0.929956945 0.963504516 0.982310734 1.541513552 1.612299722</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="-1.47086791" y3="-3.20684975" z3="11.48464625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.34433592" y3="-2.15837099" z3="11.1571621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75197196" y3="-3.39225191" z3="12.30174459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.49245835" y3="-3.30930537" z3="11.89854079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24410518" y3="-4.16699436" z3="10.32171789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33732359" y3="-5.21497115" z3="10.66967161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22242526" y3="-4.04656767" z3="9.91758975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21754426" y3="-3.96869017" z3="9.15931003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25298731" y3="-4.1462773" z3="9.50512939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.97986759" y3="-4.70465757" z3="8.36842638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.16087055" y3="-2.35891293" z3="7.74798186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.28587126" y3="-0.55502207" z3="6.22527618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.61841246" y3="-1.18972119" z3="6.26856205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05264675" y3="0.46979293" z3="6.48512316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80983577" y3="-0.54381894" z3="4.77875523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05357122" y3="-0.06326051" z3="4.1255693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71653902" y3="0.09396148" z3="4.72452281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15248864" y3="-1.93349604" z3="4.24345945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84629427" y3="-2.41255076" z3="4.95665942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24030641" y3="-2.56077836" z3="4.25177796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77710782" y3="-1.95347545" z3="2.84498512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71370063" y3="-1.36232904" z3="2.85697198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0741354" y3="-2.9909729" z3="2.59884442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.86767914" y3="-1.42593813" z3="1.73436914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08943522" y3="-1.97934694" z3="1.71514372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33897884" y3="-1.53100512" z3="0.73968268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6277875" y3="-0.35820704" z3="1.87933182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.28102382" y3="-3.20575681" z3="7.5671953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.24581747" y3="-1.04549328" z3="7.26304213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21992474" y3="-0.54939712" z3="7.34415309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21721817" y3="-2.67196086" z3="8.62885679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56033353" y3="2.91252782" z3="9.84638103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07971947" y3="3.80603737" z3="9.43965184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51010836" y3="2.93039435" z3="9.51194653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.57633844" y3="2.98628986" z3="10.95282221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22297172" y3="1.61879847" z3="9.37527841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2873537" y3="1.61438989" z3="9.69126676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22964639" y3="1.59207472" z3="8.27305226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.54543083" y3="0.34722523" z3="9.88233628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.20924838" y3="-0.52683121" z3="9.76784231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.33593294" y3="0.45134697" z3="10.96782633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.21512081" y3="0.02972001" z3="9.20576007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51859066" y3="0.89372314" z3="8.75504959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.18779568" y3="-0.98368403" z3="9.45895685">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4709,-3.2068,11.4846;-1.3443,-2.1584,11.1572;-.752,-3.3923,12.3017;-2.4925,-3.3093,11.8985;-1.2441,-4.167,10.3217;-1.3373,-5.215,10.6697;-.2224,-4.0466,9.9176;-2.2175,-3.9687,9.1593;-3.253,-4.1463,9.5051;-1.9799,-4.7047,8.3684;-1.1609,-2.3589,7.748;-.2859,-.555,6.2253;.6184,-1.1897,6.2686;.0526,.4698,6.4851;-.8098,-.5438,4.7788;-.0536,-.0633,4.1256;-1.7165,.094,4.7245;-1.1525,-1.9335,4.2435;-1.8463,-2.4126,4.9567;-.2403,-2.5608,4.2518;-1.7771,-1.9535,2.845;-2.7137,-1.3623,2.857;-2.0741,-2.991,2.5988;-.8677,-1.4259,1.7344;.0894,-1.9793,1.7151;-1.339,-1.531,.7397;-.6278,-.3582,1.8793;-.281,-3.2058,7.5672;-1.2458,-1.0455,7.263;-2.2199,-.5494,7.3442;-2.2172,-2.672,8.6289;-1.5603,2.9125,9.8464;-2.0797,3.806,9.4397;-.5101,2.9304,9.5119;-1.5763,2.9863,10.9528;-2.223,1.6188,9.3753;-3.2874,1.6144,9.6913;-2.2296,1.5921,8.2731;-1.5454,.3472,9.8823;-2.2092,-.5268,9.7678;-1.3359,.4513,10.9678;-.2151,.0297,9.2058;.5186,.8937,8.755;.1878,-.9837,9.459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605422178271</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">0.017040324016 0.002391101361 0.033961855802 0.008702802053</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.021936173 -0.006450431 0.000116190 0.000258751 0.000426740 0.000709519 0.001103343 0.001664884 0.002214492 0.002520192 0.002780797 0.003478768 0.004311714 0.005042003 0.005600253 0.006371533 0.007251078 0.008168338 0.009676218 0.011065936 0.013368711 0.015276744 0.019601118 0.021575279 0.021983783 0.025493816 0.027915897 0.028204795 0.032074766 0.033939991 0.034676626 0.035172525 0.037792101 0.045493027 0.046477689 0.046986451 0.049498160 0.050428441 0.052030729 0.052684432 0.056303454 0.058676856 0.060475903 0.062123215 0.065928149 0.067277044 0.068197762 0.071880468 0.073010289 0.075565334 0.076309734 0.077905153 0.078956925 0.080820267 0.084953184 0.088238297 0.094900831 0.099972984 0.105660548 0.106227146 0.107449961 0.112429202 0.114796353 0.119170208 0.119585827 0.124134055 0.132584472 0.137809051 0.142703504 0.143383277 0.147329947 0.162069996 0.172230408 0.174473134 0.180824792 0.189674590 0.192929374 0.194444964 0.203705613 0.213889824 0.223377958 0.227601026 0.236112444 0.252552101 0.271149691 0.293530976 0.306499352 0.348366029 0.398983907 0.420683987 0.441946877 0.472542956 0.530396000 0.538589488 0.595781074 0.628184137 0.658274762 0.666459817 0.743861378 0.748467938 0.750469334 0.756335665 0.772951266 0.781289823 0.798376934 0.803844232 0.810254219 0.814073662 0.815864912 0.822736222 0.830887541 0.841541118 0.853288597 0.863108757 0.868795563 0.894747342 0.895035393 0.903567111 0.905742535 0.908978139 0.918338468 0.929937911 0.963544981 0.982497123 1.547030418 1.623752153</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="-1.4472846" y3="-3.20211759" z3="11.48669935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.33438419" y3="-2.16631669" z3="11.15258439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.71801011" y3="-3.38968264" z3="12.29769217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.46076901" y3="-3.30017333" z3="11.9139514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23927981" y3="-4.16659635" z3="10.31992907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33829698" y3="-5.21209694" z3="10.67683354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22530934" y3="-4.05257372" z3="9.9122442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.22485962" y3="-3.97159805" z3="9.16580254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25963422" y3="-4.14560462" z3="9.52960351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99427721" y3="-4.70778777" z3="8.37784206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.17232082" y3="-2.36570265" z3="7.74946747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.29438703" y3="-0.56215127" z3="6.22736851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.60867119" y3="-1.19891397" z3="6.27252278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04604324" y3="0.46136917" z3="6.49125268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81232994" y3="-0.54475544" z3="4.77816957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05323091" y3="-0.06173656" z3="4.12941093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71897856" y3="0.09327982" z3="4.72297975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15347745" y3="-1.93267301" z3="4.23798353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84931396" y3="-2.41321359" z3="4.94801897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24131648" y3="-2.56002548" z3="4.24761827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77325919" y3="-1.94827952" z3="2.83750603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71020741" y3="-1.35771943" z3="2.8483645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06870182" y3="-2.98506975" z3="2.58651001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8597462" y3="-1.41572001" z3="1.73256218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09799307" y3="-1.96812513" z3="1.71554589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32665806" y3="-1.51732772" z3="0.73533785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62128146" y3="-0.34833592" z3="1.88282047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.29222403" y3="-3.21180833" z3="7.57392426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26045532" y3="-1.055616" z3="7.25853397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23268293" y3="-0.55731043" z3="7.34252388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22734646" y3="-2.67849176" z3="8.62987977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55951131" y3="2.91647696" z3="9.83709321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07624841" y3="3.80333653" z3="9.43362249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50818758" y3="2.93006433" z3="9.50780996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.57749506" y3="2.99284652" z3="10.94076617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22546387" y3="1.62274487" z3="9.36832532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28768206" y3="1.62253316" z3="9.67901148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21738552" y3="1.58823673" z3="8.2614651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.55468219" y3="0.34887806" z3="9.88510572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.21540828" y3="-0.52372424" z3="9.76912825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.35163693" y3="0.45326349" z3="10.97499578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.22241563" y3="0.02447121" z3="9.21948712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53238577" y3="0.88291458" z3="8.76885181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.17268491" y3="-0.98978018" z3="9.46522696">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4473,-3.2021,11.4867;-1.3344,-2.1663,11.1526;-.718,-3.3897,12.2977;-2.4608,-3.3002,11.914;-1.2393,-4.1666,10.3199;-1.3383,-5.2121,10.6768;-.2253,-4.0526,9.9122;-2.2249,-3.9716,9.1658;-3.2596,-4.1456,9.5296;-1.9943,-4.7078,8.3778;-1.1723,-2.3657,7.7495;-.2944,-.5622,6.2274;.6087,-1.1989,6.2725;.046,.4614,6.4913;-.8123,-.5448,4.7782;-.0532,-.0617,4.1294;-1.719,.0933,4.723;-1.1535,-1.9327,4.238;-1.8493,-2.4132,4.948;-.2413,-2.56,4.2476;-1.7733,-1.9483,2.8375;-2.7102,-1.3577,2.8484;-2.0687,-2.9851,2.5865;-.8597,-1.4157,1.7326;.098,-1.9681,1.7155;-1.3267,-1.5173,.7353;-.6213,-.3483,1.8828;-.2922,-3.2118,7.5739;-1.2605,-1.0556,7.2585;-2.2327,-.5573,7.3425;-2.2273,-2.6785,8.6299;-1.5595,2.9165,9.8371;-2.0762,3.8033,9.4336;-.5082,2.9301,9.5078;-1.5775,2.9928,10.9408;-2.2255,1.6227,9.3683;-3.2877,1.6225,9.679;-2.2174,1.5882,8.2615;-1.5547,.3489,9.8851;-2.2154,-.5237,9.7691;-1.3516,.4533,10.975;-.2224,.0245,9.2195;.5324,.8829,8.7689;.1727,-.9898,9.4652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605364856309</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">0.012894023972 0.002314638968 0.040177291547 0.008704429780</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.023337439 -0.007254075 0.000121643 0.000258863 0.000420083 0.000722969 0.001103535 0.001706788 0.002213332 0.002522526 0.002784332 0.003513058 0.004366729 0.005041515 0.005649161 0.006380981 0.007424122 0.008183974 0.009814106 0.011082316 0.013400326 0.015282738 0.019833207 0.021581864 0.022033509 0.025491624 0.027957086 0.028314777 0.032086011 0.034056604 0.034724979 0.035275080 0.038545912 0.045494839 0.046504065 0.047025376 0.049496398 0.050421364 0.052031341 0.052681980 0.056308222 0.058676110 0.060742779 0.062119982 0.065923757 0.067283141 0.068186468 0.072111762 0.073109053 0.075581724 0.076469675 0.077898935 0.079068467 0.080875498 0.084977269 0.088291976 0.095131953 0.099973084 0.105665539 0.106240493 0.107459974 0.112430268 0.115682470 0.119237349 0.121624764 0.124257016 0.132654297 0.137868690 0.143310390 0.144801211 0.148863702 0.162095704 0.172231926 0.174722200 0.181165924 0.190355529 0.193002798 0.194873460 0.203813773 0.213994557 0.223975489 0.229837081 0.237278008 0.253053810 0.271154657 0.293533828 0.306499092 0.348363733 0.399445025 0.420753782 0.442891797 0.472626021 0.530448860 0.538810138 0.595829054 0.628501995 0.658778404 0.667205160 0.743889678 0.748484559 0.750603588 0.756497381 0.772953228 0.781295396 0.798936254 0.803847487 0.810275984 0.814619114 0.815879573 0.826527404 0.832180715 0.845494688 0.853385300 0.863114271 0.869108393 0.894787892 0.896665483 0.903671794 0.905765317 0.908989911 0.918460870 0.931004766 0.963550185 0.982494054 1.550779738 1.631271644</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="-1.4325998" y3="-3.20526569" z3="11.48491107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.2942069" y3="-2.15902444" z3="11.14165626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.69380318" y3="-3.3867635" z3="12.28814044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.44888461" y3="-3.28715771" z3="11.92992237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23958974" y3="-4.17312937" z3="10.32761955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33269526" y3="-5.21306907" z3="10.68822914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22732284" y3="-4.06419629" z3="9.90019276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2307082" y3="-3.9726399" z3="9.18067879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25891265" y3="-4.14194885" z3="9.54058957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01319254" y3="-4.71584275" z3="8.38795876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.17892313" y3="-2.37208053" z3="7.75443818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.29952531" y3="-0.56897787" z3="6.23166408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15560322" y3="-1.93234601" z3="4.23514725">
                           <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="-0.24311865" y3="-2.55917862" z3="4.24510064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76934273" y3="-1.94156798" z3="2.83150493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7068267" y3="-1.35180879" z3="2.84079413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10689754" y3="-1.95461316" z3="1.71743889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31403406" y3="-1.50133454" z3="0.73330356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61486661" y3="-0.33633649" z3="1.88818625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.3036826" y3="-3.22360819" z3="7.57063698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26307902" y3="-1.0599271" z3="7.26490899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23491961" y3="-0.56088361" z3="7.3488946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23025492" y3="-2.67729031" z3="8.64486389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55714785" y3="2.91492917" z3="9.8286938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06645488" y3="3.80774631" z3="9.41450895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50690031" y3="2.9259876" z3="9.50391195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5811662" y3="2.99516123" z3="10.93210649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22616507" y3="1.62367479" z3="9.35677484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28695556" y3="1.62717811" z3="9.66507305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22143442" y3="1.58935399" z3="8.25592242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.56259464" y3="0.34919422" z3="9.88133925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.22638236" y3="-0.52159657" z3="9.77244717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.36662825" y3="0.46086971" z3="10.97327979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.22906869" y3="0.01465818" z3="9.21884606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52122976" y3="0.86983518" z3="8.77039819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.16290467" y3="-1.00023733" z3="9.47343698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4326,-3.2053,11.4849;-1.2942,-2.159,11.1417;-.6938,-3.3868,12.2881;-2.4489,-3.2872,11.9299;-1.2396,-4.1731,10.3276;-1.3327,-5.2131,10.6882;-.2273,-4.0642,9.9002;-2.2307,-3.9726,9.1807;-3.2589,-4.1419,9.5406;-2.0132,-4.7158,8.388;-1.1789,-2.3721,7.7544;-.2995,-.569,6.2317;.602,-1.2076,6.2745;.0426,.4532,6.4977;-.8169,-.5467,4.7832;-.0577,-.0606,4.1374;-1.7238,.0911,4.7289;-1.1556,-1.9323,4.2351;-1.8542,-2.417,4.9402;-.2431,-2.5592,4.2451;-1.7693,-1.9416,2.8315;-2.7068,-1.3518,2.8408;-2.0629,-2.9775,2.5741;-.8515,-1.4033,1.7328;.1069,-1.9546,1.7174;-1.314,-1.5013,.7333;-.6149,-.3363,1.8882;-.3037,-3.2236,7.5706;-1.2631,-1.0599,7.2649;-2.2349,-.5609,7.3489;-2.2303,-2.6773,8.6449;-1.5571,2.9149,9.8287;-2.0665,3.8077,9.4145;-.5069,2.926,9.5039;-1.5812,2.9952,10.9321;-2.2262,1.6237,9.3568;-3.287,1.6272,9.6651;-2.2214,1.5894,8.2559;-1.5626,.3492,9.8813;-2.2264,-.5216,9.7724;-1.3666,.4609,10.9733;-.2291,.0147,9.2188;.5212,.8698,8.7704;.1629,-1.0002,9.4734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605284024719</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">0.012420273245 0.002246560367 0.036249496033 0.008704076402</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.023839022 -0.009131451 0.000122392 0.000259489 0.000414982 0.000720742 0.001103900 0.001698322 0.002212408 0.002525747 0.002793265 0.003533077 0.004367745 0.005051400 0.005645279 0.006390528 0.007418832 0.008220090 0.009810159 0.011093551 0.013467277 0.015289245 0.019827537 0.021595572 0.022014837 0.025521993 0.027979504 0.028389856 0.032112599 0.034170046 0.034837233 0.035506576 0.040816164 0.045623943 0.046674235 0.047737944 0.049500572 0.050463116 0.052031244 0.052680147 0.056387582 0.058682393 0.061682732 0.062195895 0.066163173 0.067325183 0.068275315 0.072185566 0.073134419 0.075583359 0.076575807 0.077903835 0.079078821 0.080943329 0.084976982 0.088400014 0.095638050 0.099974365 0.105696288 0.106250889 0.107461340 0.112430920 0.115854728 0.119404014 0.122296480 0.125035205 0.132767478 0.137925154 0.143374441 0.145367233 0.155969573 0.162782263 0.172243850 0.174758288 0.181604537 0.191217012 0.193023855 0.195381983 0.204166967 0.214155717 0.224003533 0.232549049 0.237513729 0.253021343 0.271249686 0.293539871 0.306500855 0.348366415 0.399430577 0.420849241 0.443401002 0.473274292 0.530446370 0.539995964 0.596175527 0.630154512 0.660474229 0.669218878 0.743961171 0.748543206 0.751135398 0.756500979 0.772963030 0.781309867 0.800797024 0.803871680 0.810305495 0.814718389 0.815921880 0.827129280 0.835234683 0.852653837 0.856011376 0.863163765 0.869319004 0.894831842 0.898312897 0.904173342 0.905877709 0.909074344 0.918560199 0.931419626 0.963758894 0.982513367 1.551994949 1.633268626</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="-1.40768842" y3="-3.19256884" z3="11.48677177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.2792891" y3="-2.15820943" z3="11.1409282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67830269" y3="-3.38444833" z3="12.28753651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.41263511" y3="-3.27363749" z3="11.92258587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23229695" y3="-4.17474735" z3="10.32966726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34684101" y3="-5.22006968" z3="10.69671954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22058891" y3="-4.08232875" z3="9.89934354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23549348" y3="-3.97557906" z3="9.18953069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26960332" y3="-4.13617711" z3="9.57194444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.02183788" y3="-4.71694953" z3="8.40434779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18660325" y3="-2.38004082" z3="7.75610536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.30552332" y3="-0.57687274" z3="6.23404577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59483033" y3="-1.21725904" z3="6.2753061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03895744" y3="0.44384155" z3="6.5031905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82185649" y3="-0.54856201" z3="4.78500579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06298004" y3="-0.05809165" z3="4.14234611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7296654" y3="0.08785621" z3="4.73384384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15753348" y3="-1.93206279" z3="4.23015882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85796862" y3="-2.42047322" z3="4.93054462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24449974" y3="-2.5581198" z3="4.24061081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76553839" y3="-1.9353604" z3="2.82415577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.70388045" y3="-1.34696147" z3="2.8323677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05637223" y3="-2.97034719" z3="2.56042446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84384869" y3="-1.39028805" z3="1.73196012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11588205" y3="-1.93934247" z3="1.71840747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30158699" y3="-1.48489838" z3="0.72993331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61024287" y3="-0.32346347" z3="1.89314694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.31336175" y3="-3.23287698" z3="7.57216083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27236337" y3="-1.0708845" z3="7.26385725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24177705" y3="-0.5675063" z3="7.35239549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23457203" y3="-2.68333038" z3="8.65037893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55735303" y3="2.91655431" z3="9.82011558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06197614" y3="3.80662737" z3="9.40235206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50225419" y3="2.9206535" z3="9.50188358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.58677484" y3="3.00022439" z3="10.92354235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22637301" y3="1.6249741" z3="9.35262042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29512679" y3="1.63547137" z3="9.65168499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21149862" y3="1.58556232" z3="8.24709624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.56944175" y3="0.35032513" z3="9.88285046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.24078192" y3="-0.51808077" z3="9.76770409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3710733" y3="0.46152926" z3="10.96993904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.23453998" y3="0.01169333" z3="9.22676455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52371908" y3="0.86057748" z3="8.77487507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.1501939" y3="-1.00696499" z3="9.48122283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4077,-3.1926,11.4868;-1.2793,-2.1582,11.1409;-.6783,-3.3844,12.2875;-2.4126,-3.2736,11.9226;-1.2323,-4.1747,10.3297;-1.3468,-5.2201,10.6967;-.2206,-4.0823,9.8993;-2.2355,-3.9756,9.1895;-3.2696,-4.1362,9.5719;-2.0218,-4.7169,8.4043;-1.1866,-2.38,7.7561;-.3055,-.5769,6.234;.5948,-1.2173,6.2753;.039,.4438,6.5032;-.8219,-.5486,4.785;-.063,-.0581,4.1423;-1.7297,.0879,4.7338;-1.1575,-1.9321,4.2302;-1.858,-2.4205,4.9305;-.2445,-2.5581,4.2406;-1.7655,-1.9354,2.8242;-2.7039,-1.347,2.8324;-2.0564,-2.9703,2.5604;-.8438,-1.3903,1.732;.1159,-1.9393,1.7184;-1.3016,-1.4849,.7299;-.6102,-.3235,1.8931;-.3134,-3.2329,7.5722;-1.2724,-1.0709,7.2639;-2.2418,-.5675,7.3524;-2.2346,-2.6833,8.6504;-1.5574,2.9166,9.8201;-2.062,3.8066,9.4024;-.5023,2.9207,9.5019;-1.5868,3.0002,10.9235;-2.2264,1.625,9.3526;-3.2951,1.6355,9.6517;-2.2115,1.5856,8.2471;-1.5694,.3503,9.8829;-2.2408,-.5181,9.7677;-1.3711,.4615,10.9699;-.2345,.0117,9.2268;.5237,.8606,8.7749;.1502,-1.007,9.4812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605216962677</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">0.008123821523 0.002203009224 0.040698764604 0.008703946627</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.023871139 -0.008872714 0.000119870 0.000259341 0.000413420 0.000719997 0.001103877 0.001687711 0.002213212 0.002537766 0.002805167 0.003698655 0.004374723 0.005073482 0.005802486 0.006426151 0.007532693 0.008285420 0.009903851 0.011092025 0.013484398 0.015289098 0.019826121 0.021596771 0.022764653 0.025552898 0.028051372 0.028450587 0.032127435 0.034208344 0.034860239 0.035574869 0.041703201 0.045672336 0.046713406 0.049434381 0.049718136 0.050523986 0.052035925 0.052680301 0.056467066 0.058704734 0.061973640 0.062444360 0.066527753 0.067653778 0.069272838 0.073129307 0.074655195 0.075581754 0.076708319 0.078587312 0.079135859 0.081070134 0.084997081 0.088416939 0.096311368 0.099975576 0.105791305 0.106396163 0.107464756 0.112431324 0.115860946 0.119485505 0.122267128 0.125136525 0.132823209 0.137925758 0.143448042 0.145349469 0.159859418 0.166637137 0.172266954 0.174763968 0.182250331 0.192021509 0.193028276 0.195354283 0.205167545 0.214203442 0.224009865 0.235453462 0.237494401 0.253105094 0.271226744 0.293658774 0.306500259 0.348361454 0.399459723 0.420998175 0.443489362 0.475094584 0.530456065 0.542495417 0.596852178 0.632845111 0.662702729 0.673172445 0.744006637 0.748566693 0.751525119 0.756522590 0.772967983 0.781311362 0.801945757 0.803935927 0.810400827 0.815004534 0.815924813 0.827172508 0.836661341 0.853075346 0.861489185 0.863514306 0.871661719 0.894907970 0.898437170 0.905765966 0.908081932 0.909587847 0.918603824 0.932815726 0.964223355 0.982930840 1.552014489 1.633319446</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="-1.39393887" y3="-3.19348437" z3="11.49019566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.25861083" y3="-2.15988686" z3="11.13698552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63760392" y3="-3.38364073" z3="12.28333529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40531495" y3="-3.2559116" z3="11.95474871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2364639" y3="-4.17991803" z3="10.33518341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34308169" y3="-5.21650216" z3="10.70621063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23031663" y3="-4.09147241" z3="9.90230774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24138415" y3="-3.97612438" z3="9.20355362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26264635" y3="-4.14196011" z3="9.57881275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03794174" y3="-4.72336635" z3="8.41138584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19620213" y3="-2.3871205" z3="7.76034761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31386874" y3="-0.58670105" z3="6.23442044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.58463423" y3="-1.23016964" z3="6.2762142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03367494" y3="0.43220223" z3="6.50766896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82613168" y3="-0.55098028" z3="4.78406586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06621045" y3="-0.05606957" z3="4.14554951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73482533" y3="0.08446217" z3="4.73419878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15889464" y3="-1.93218739" z3="4.22234639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86112308" y3="-2.42377066" z3="4.91860453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24529279" y3="-2.55748272" z3="4.23317595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76153698" y3="-1.92948667" z3="2.81420334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.70079096" y3="-1.34258098" z3="2.8217561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04950276" y3="-2.96356558" z3="2.54387772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83588734" y3="-1.37675186" z3="1.72912803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12538614" y3="-1.92319167" z3="1.71791537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28821406" y3="-1.46744323" z3="0.72415399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60571673" y3="-0.31012269" z3="1.89699592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.32208007" y3="-3.23954309" z3="7.58177902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.28488237" y3="-1.08170979" z3="7.25934709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25253546" y3="-0.57612369" z3="7.35120281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.24311738" y3="-2.6874126" z3="8.6572307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55508935" y3="2.91787593" z3="9.81353686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05502212" y3="3.80904252" z3="9.3882317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49905478" y3="2.91886623" z3="9.50078721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59164362" y3="3.00668991" z3="10.91709485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22667777" y3="1.62679456" z3="9.34484287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2909148" y3="1.63758864" z3="9.64160948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20799422" y3="1.58410589" z3="8.24152589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.57433528" y3="0.35254221" z3="9.88173312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.2399238" y3="-0.51549372" z3="9.7689249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3835134" y3="0.46684393" z3="10.97306519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.23740401" y3="0.00952626" z3="9.23542085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52245089" y3="0.85379014" z3="8.78258229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.14118114" y3="-1.01076891" z3="9.48611613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3939,-3.1935,11.4902;-1.2586,-2.1599,11.137;-.6376,-3.3836,12.2833;-2.4053,-3.2559,11.9547;-1.2365,-4.1799,10.3352;-1.3431,-5.2165,10.7062;-.2303,-4.0915,9.9023;-2.2414,-3.9761,9.2036;-3.2626,-4.142,9.5788;-2.0379,-4.7234,8.4114;-1.1962,-2.3871,7.7603;-.3139,-.5867,6.2344;.5846,-1.2302,6.2762;.0337,.4322,6.5077;-.8261,-.551,4.7841;-.0662,-.0561,4.1455;-1.7348,.0845,4.7342;-1.1589,-1.9322,4.2223;-1.8611,-2.4238,4.9186;-.2453,-2.5575,4.2332;-1.7615,-1.9295,2.8142;-2.7008,-1.3426,2.8218;-2.0495,-2.9636,2.5439;-.8359,-1.3768,1.7291;.1254,-1.9232,1.7179;-1.2882,-1.4674,.7242;-.6057,-.3101,1.897;-.3221,-3.2395,7.5818;-1.2849,-1.0817,7.2593;-2.2525,-.5761,7.3512;-2.2431,-2.6874,8.6572;-1.5551,2.9179,9.8135;-2.055,3.809,9.3882;-.4991,2.9189,9.5008;-1.5916,3.0067,10.9171;-2.2267,1.6268,9.3448;-3.2909,1.6376,9.6416;-2.208,1.5841,8.2415;-1.5743,.3525,9.8817;-2.2399,-.5155,9.7689;-1.3835,.4668,10.9731;-.2374,.0095,9.2354;.5225,.8538,8.7826;.1412,-1.0108,9.4861;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605188595072</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">0.013374152098 0.002096550823 0.033637561559 0.008703210415</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025355583 -0.006887423 0.000136632 0.000259112 0.000437648 0.000726903 0.001104101 0.001680013 0.002217274 0.002536968 0.002805348 0.003672494 0.004392833 0.005071532 0.006261879 0.006426955 0.007538055 0.008277744 0.009926909 0.011130852 0.013484062 0.015316208 0.019824899 0.021601870 0.024639144 0.025677321 0.028195689 0.028903003 0.032145368 0.034245751 0.034858307 0.035600573 0.041718397 0.045670394 0.046711000 0.049446531 0.050474234 0.050998077 0.052057477 0.052701087 0.056460842 0.058701114 0.061959400 0.062419504 0.066546471 0.067750155 0.069591931 0.073132177 0.075469698 0.075594265 0.076785920 0.078972362 0.079944472 0.084393865 0.085568455 0.088479096 0.097355683 0.099975754 0.105806082 0.106816041 0.107590516 0.112437061 0.116343050 0.119484453 0.122697095 0.125255893 0.132835366 0.137928768 0.143477963 0.145399608 0.160350627 0.167878868 0.172263505 0.174774000 0.182879792 0.192742770 0.193055545 0.195442987 0.206096395 0.214222338 0.224074889 0.237316823 0.237652488 0.253263006 0.271215437 0.293775907 0.306499898 0.348372704 0.399463161 0.421167106 0.445404579 0.477843586 0.530471945 0.544988785 0.597293268 0.634223100 0.663278436 0.675052875 0.744006460 0.748573540 0.751598730 0.756522282 0.772969050 0.781312246 0.801979945 0.803940246 0.810500213 0.815718426 0.817524134 0.827730571 0.837362235 0.853099348 0.861632158 0.863534557 0.872015717 0.894923005 0.898887441 0.905825021 0.908902278 0.912531842 0.919681663 0.941915134 0.964361951 0.984137639 1.552031936 1.633823096</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="-1.37987255" y3="-3.19425659" z3="11.49306692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.23749801" y3="-2.15853415" z3="11.13439939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63798114" y3="-3.38035965" z3="12.28329333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38176674" y3="-3.25725169" z3="11.94856671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22847632" y3="-4.1776617" z3="10.34363891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33298125" y3="-5.21093599" z3="10.72261373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22565504" y3="-4.09128349" z3="9.8915223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24663698" y3="-3.980521" z3="9.21436266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27715545" y3="-4.13191161" z3="9.61245031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05168154" y3="-4.73117338" z3="8.4275326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20113339" y3="-2.39483112" z3="7.767614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31717866" y3="-0.59652193" z3="6.23873188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.57844699" y3="-1.24406674" z3="6.27634015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03509237" y3="0.42020861" z3="6.5129096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83207068" y3="-0.55471018" z3="4.78984011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07317085" y3="-0.05484054" z3="4.15403962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7416696" y3="0.07974467" z3="4.74289346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16179215" y3="-1.93285798" z3="4.21794477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86661131" y3="-2.4304405" z3="4.90799219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24739965" y3="-2.55700525" z3="4.22792672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75791035" y3="-1.92159284" z3="2.80627041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69824123" y3="-1.33643334" z3="2.81285721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04289805" y3="-2.95449623" z3="2.52733727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82801435" y3="-1.36011315" z3="1.72886772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13476774" y3="-1.90385488" z3="1.71932619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27507827" y3="-1.44660944" z3="0.72113108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60158726" y3="-0.29376702" z3="1.90328167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.33029759" y3="-3.25049046" z3="7.58569893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.28450781" y3="-1.08550057" z3="7.26970896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25277477" y3="-0.58085974" z3="7.35733254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.24668191" y3="-2.69106618" z3="8.6657441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55316367" y3="2.91693653" z3="9.80309158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04736458" y3="3.80886792" z3="9.37356423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49574224" y3="2.91224817" z3="9.49441279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59306083" y3="3.00902344" z3="10.90529844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22722961" y3="1.62682016" z3="9.33658386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29376355" y3="1.64364506" z3="9.63104565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20752114" y3="1.58189052" z3="8.23424177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.58020707" y3="0.3511133" z3="9.87802799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.25244292" y3="-0.51536839" z3="9.77151409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.3898218" y3="0.47092403" z3="10.96943779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.24872083" y3="-0.00085707" z3="9.22665528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51716241" y3="0.84331563" z3="8.77487467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.13392986" y3="-1.01517792" z3="9.48838926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3799,-3.1943,11.4931;-1.2375,-2.1585,11.1344;-.638,-3.3804,12.2833;-2.3818,-3.2573,11.9486;-1.2285,-4.1777,10.3436;-1.333,-5.2109,10.7226;-.2257,-4.0913,9.8915;-2.2466,-3.9805,9.2144;-3.2772,-4.1319,9.6125;-2.0517,-4.7312,8.4275;-1.2011,-2.3948,7.7676;-.3172,-.5965,6.2387;.5784,-1.2441,6.2763;.0351,.4202,6.5129;-.8321,-.5547,4.7898;-.0732,-.0548,4.154;-1.7417,.0797,4.7429;-1.1618,-1.9329,4.2179;-1.8666,-2.4304,4.908;-.2474,-2.557,4.2279;-1.7579,-1.9216,2.8063;-2.6982,-1.3364,2.8129;-2.0429,-2.9545,2.5273;-.828,-1.3601,1.7289;.1348,-1.9039,1.7193;-1.2751,-1.4466,.7211;-.6016,-.2938,1.9033;-.3303,-3.2505,7.5857;-1.2845,-1.0855,7.2697;-2.2528,-.5809,7.3573;-2.2467,-2.6911,8.6657;-1.5532,2.9169,9.8031;-2.0474,3.8089,9.3736;-.4957,2.9122,9.4944;-1.5931,3.009,10.9053;-2.2272,1.6268,9.3366;-3.2938,1.6436,9.631;-2.2075,1.5819,8.2342;-1.5802,.3511,9.878;-2.2524,-.5154,9.7715;-1.3898,.4709,10.9694;-.2487,-.0009,9.2267;.5172,.8433,8.7749;.1339,-1.0152,9.4884;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605147554675</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">0.011362822991 0.001990619672 0.024225917082 0.008702470853</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.026608722 -0.006249141 0.000142288 0.000259302 0.000383885 0.000749964 0.001103540 0.001688038 0.002237513 0.002542132 0.002808170 0.003815295 0.004635467 0.005118478 0.006425236 0.006970338 0.007551790 0.008534865 0.009933257 0.011179837 0.013483468 0.015451376 0.019944357 0.021610988 0.025189363 0.026419514 0.028231457 0.030503005 0.032180156 0.034341890 0.034879232 0.035635554 0.041728791 0.045713499 0.046722991 0.049452653 0.050480812 0.051327248 0.052083537 0.052701830 0.056562429 0.058708018 0.062003074 0.062477911 0.066559284 0.067779153 0.069559593 0.073130237 0.075483842 0.075590886 0.076786908 0.078976739 0.079899943 0.084848052 0.086690810 0.088757005 0.098410840 0.099976132 0.105827066 0.106942584 0.108012837 0.112457733 0.116987077 0.119866463 0.123505202 0.126123367 0.132841097 0.137925979 0.143479551 0.145538923 0.160455377 0.167825913 0.172538276 0.174772613 0.183353559 0.192931499 0.193449694 0.195428441 0.206611744 0.214466001 0.224070320 0.237276276 0.239804217 0.253273067 0.271265859 0.293878275 0.306500855 0.348566898 0.399569414 0.421426529 0.446680466 0.480469193 0.530479982 0.546430751 0.597391552 0.634245283 0.663268645 0.675157170 0.744091336 0.748650437 0.753255186 0.756528967 0.772988785 0.781326317 0.802037879 0.803945669 0.810501692 0.815732976 0.820314811 0.827982969 0.838221882 0.853108707 0.861915448 0.863697562 0.872300930 0.894998737 0.899507521 0.905954038 0.908951488 0.913333957 0.920617438 0.950198227 0.964361520 0.986479417 1.552455309 1.635219275</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="-1.37016966" y3="-3.18152989" z3="11.50056407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.23281607" y3="-2.15410073" z3="11.13775809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61609529" y3="-3.37329781" z3="12.28805295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37100437" y3="-3.23986294" z3="11.96901188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23176463" y3="-4.18178466" z3="10.35410874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35382953" y3="-5.22023116" z3="10.73718078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22660875" y3="-4.10868364" z3="9.90571386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24676016" y3="-3.98038684" z3="9.23159624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26616988" y3="-4.13632623" z3="9.61506637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0528135" y3="-4.73289049" z3="8.44679406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20488919" y3="-2.40304208" z3="7.76930725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.32187721" y3="-0.60733381" z3="6.23826857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.57113081" y3="-1.258474" z3="6.27267981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03527758" y3="0.40709372" z3="6.5163226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83784738" y3="-0.55758037" z3="4.79016862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08137978" y3="-0.05181007" z3="4.15691287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74919419" y3="0.07448772" z3="4.74904067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16384903" y3="-1.9328408" z3="4.20958435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86968958" y3="-2.4359591" z3="4.89438287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24844176" y3="-2.5555194" z3="4.21844182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75486925" y3="-1.91357493" z3="2.79606719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69722675" y3="-1.3316993" z3="2.80327355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.03501303" y3="-2.9454743" z3="2.50866663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82286713" y3="-1.34112359" z3="1.72621244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14290668" y3="-1.87962897" z3="1.71798545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26460874" y3="-1.42426477" z3="0.7160306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60286784" y3="-0.27455887" z3="1.90769387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.33626859" y3="-3.2619515" z3="7.58276393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.29195942" y3="-1.09971871" z3="7.26487886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2573286" y3="-0.5894847" z3="7.35952068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.24554602" y3="-2.69216331" z3="8.68167233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55298203" y3="2.91645248" z3="9.79396581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04665963" y3="3.80602488" z3="9.36470584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.498926" y3="2.91305808" z3="9.48535071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59259088" y3="3.01020229" z3="10.89509028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22713217" y3="1.62615274" z3="9.32936284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29699273" y3="1.64590293" z3="9.61937974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20212319" y3="1.57715021" z3="8.22523229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.58310579" y3="0.35172458" z3="9.87734612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.25601641" y3="-0.51382862" z3="9.76931846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.39139609" y3="0.47261153" z3="10.9651064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.24408885" y3="-0.00229901" z3="9.23359298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51867441" y3="0.83504286" z3="8.77408457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.12941782" y3="-1.0250921" z3="9.49411479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3702,-3.1815,11.5006;-1.2328,-2.1541,11.1378;-.6161,-3.3733,12.2881;-2.371,-3.2399,11.969;-1.2318,-4.1818,10.3541;-1.3538,-5.2202,10.7372;-.2266,-4.1087,9.9057;-2.2468,-3.9804,9.2316;-3.2662,-4.1363,9.6151;-2.0528,-4.7329,8.4468;-1.2049,-2.403,7.7693;-.3219,-.6073,6.2383;.5711,-1.2585,6.2727;.0353,.4071,6.5163;-.8378,-.5576,4.7902;-.0814,-.0518,4.1569;-1.7492,.0745,4.749;-1.1638,-1.9328,4.2096;-1.8697,-2.436,4.8944;-.2484,-2.5555,4.2184;-1.7549,-1.9136,2.7961;-2.6972,-1.3317,2.8033;-2.035,-2.9455,2.5087;-.8229,-1.3411,1.7262;.1429,-1.8796,1.718;-1.2646,-1.4243,.716;-.6029,-.2746,1.9077;-.3363,-3.262,7.5828;-1.292,-1.0997,7.2649;-2.2573,-.5895,7.3595;-2.2455,-2.6922,8.6817;-1.553,2.9165,9.794;-2.0467,3.806,9.3647;-.4989,2.9131,9.4854;-1.5926,3.0102,10.8951;-2.2271,1.6262,9.3294;-3.297,1.6459,9.6194;-2.2021,1.5772,8.2252;-1.5831,.3517,9.8773;-2.256,-.5138,9.7693;-1.3914,.4726,10.9651;-.2441,-.0023,9.2336;.5187,.835,8.7741;.1294,-1.0251,9.4941;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605098633552</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">0.007354779626 0.001876259608 0.030177052591 0.008704055198</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.026724097 -0.006131553 0.000143815 0.000258688 0.000344069 0.000729451 0.001106230 0.001673195 0.002232653 0.002542265 0.002813896 0.003868579 0.004947450 0.005346547 0.006447830 0.007072900 0.007623979 0.008955766 0.010045995 0.011186539 0.013483604 0.015555121 0.020694324 0.021671470 0.025165537 0.026687346 0.028239542 0.031189330 0.032255578 0.034421881 0.034892186 0.035748777 0.042081233 0.045716856 0.046733118 0.049449335 0.050488915 0.051287725 0.052080456 0.052700866 0.056544175 0.058721090 0.062024454 0.062554410 0.066594837 0.067782629 0.069926369 0.073134025 0.075576954 0.076212747 0.077227630 0.078982316 0.080533332 0.084828898 0.086633315 0.088714644 0.099024832 0.099976602 0.105932756 0.106943819 0.108255036 0.112468124 0.117141246 0.120535329 0.124375641 0.127122847 0.132933124 0.137936031 0.143509714 0.145687408 0.160472200 0.168511006 0.173076671 0.174784514 0.183761934 0.192933708 0.194077570 0.195523134 0.206867400 0.214505417 0.224124471 0.237324022 0.242821351 0.253265375 0.271374810 0.293999947 0.306501957 0.348619209 0.400392939 0.421835964 0.446655103 0.481676600 0.530586857 0.546811006 0.597390809 0.634379178 0.663479087 0.678674516 0.744159296 0.748705387 0.756072385 0.756864057 0.773024966 0.781327453 0.802185051 0.803981694 0.810675676 0.815734781 0.822239171 0.828017780 0.839836770 0.853123557 0.862078102 0.863871556 0.872847622 0.895050621 0.899826731 0.905964462 0.908962112 0.913683804 0.921355132 0.953192385 0.964383566 0.988393803 1.554672685 1.636176624</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="-1.36907985" y3="-3.18238672" z3="11.51177205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.22560135" y3="-2.15148614" z3="11.14315893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.60927464" y3="-3.36506603" z3="12.29510218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37076839" y3="-3.23278106" z3="11.98725821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23380332" y3="-4.18134077" z3="10.36612436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34527867" y3="-5.21150564" z3="10.75062716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23350635" y3="-4.10704738" z3="9.92061356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25076714" y3="-3.98414797" z3="9.24023955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27962863" y3="-4.13161156" z3="9.64524342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05958799" y3="-4.74054156" z3="8.46123493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.20592955" y3="-2.41213224" z3="7.77643804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.32306145" y3="-0.61954227" z3="6.23710522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.56713935" y3="-1.27497574" z3="6.26716404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.03937238" y3="0.39222645" z3="6.51865655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84162133" y3="-0.56059621" z3="4.79015854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08742549" y3="-0.04811837" z3="4.15907249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75457326" y3="0.06955736" z3="4.75518707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16477925" y3="-1.93244892" z3="4.20055471">
                           <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="-0.2481858" y3="-2.5535557" z3="4.20664688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75257413" y3="-1.90490693" z3="2.78601773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69725089" y3="-1.32692112" z3="2.79534539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.02739685" y3="-2.93576889" z3="2.49016447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14938894" y3="-1.8517744" z3="1.71556831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25715048" y3="-1.39996612" z3="0.7106785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60805383" y3="-0.25291146" z3="1.91192855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.33492822" y3="-3.26734815" z3="7.60374881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.29328392" y3="-1.10938237" z3="7.26527927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25876222" y3="-0.60055146" z3="7.35764909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.24879658" y3="-2.70192393" z3="8.67869037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55381793" y3="2.91239828" z3="9.7851833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0433558" y3="3.80447611" z3="9.34406533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.4909906" y3="2.90169872" z3="9.48345749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.60045833" y3="3.01170523" z3="10.88798699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22683378" y3="1.62056999" z3="9.32219306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29194752" y3="1.63699211" z3="9.61328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20309624" y3="1.57007687" z3="8.21976341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.58041962" y3="0.34889669" z3="9.87220297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.25116331" y3="-0.51778426" z3="9.76887686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.38970451" y3="0.47453617" z3="10.96223897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.24743039" y3="-0.00609472" z3="9.22691335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51472236" y3="0.83275302" z3="8.76565952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.13217235" y3="-1.02097304" z3="9.48893377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3691,-3.1824,11.5118;-1.2256,-2.1515,11.1432;-.6093,-3.3651,12.2951;-2.3708,-3.2328,11.9873;-1.2338,-4.1813,10.3661;-1.3453,-5.2115,10.7506;-.2335,-4.107,9.9206;-2.2508,-3.9841,9.2402;-3.2796,-4.1316,9.6452;-2.0596,-4.7405,8.4612;-1.2059,-2.4121,7.7764;-.3231,-.6195,6.2371;.5671,-1.275,6.2672;.0394,.3922,6.5187;-.8416,-.5606,4.7902;-.0874,-.0481,4.1591;-1.7546,.0696,4.7552;-1.1648,-1.9324,4.2006;-1.8707,-2.441,4.881;-.2482,-2.5536,4.2066;-1.7526,-1.9049,2.786;-2.6973,-1.3269,2.7953;-2.0274,-2.9358,2.4902;-.8201,-1.32,1.7232;.1494,-1.8518,1.7156;-1.2572,-1.4,.7107;-.6081,-.2529,1.9119;-.3349,-3.2673,7.6037;-1.2933,-1.1094,7.2653;-2.2588,-.6006,7.3576;-2.2488,-2.7019,8.6787;-1.5538,2.9124,9.7852;-2.0434,3.8045,9.3441;-.491,2.9017,9.4835;-1.6005,3.0117,10.888;-2.2268,1.6206,9.3222;-3.2919,1.637,9.6133;-2.2031,1.5701,8.2198;-1.5804,.3489,9.8722;-2.2512,-.5178,9.7689;-1.3897,.4745,10.9622;-.2474,-.0061,9.2269;.5147,.8328,8.7657;.1322,-1.021,9.4889;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605049373814</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">0.007788855499 0.001879954107 0.027843871664 0.008703924044</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.027061633 -0.007732156 0.000161537 0.000258059 0.000313124 0.000740357 0.001104918 0.001669025 0.002262370 0.002543800 0.002835996 0.003872445 0.004914156 0.005316704 0.006484925 0.007097322 0.007607541 0.008936999 0.010051038 0.011197114 0.013484205 0.015551349 0.021232080 0.021887031 0.025633750 0.026680905 0.028256400 0.031123364 0.032241848 0.034418073 0.034894376 0.035766687 0.042494395 0.045730578 0.046734851 0.049456736 0.050524828 0.051913663 0.052437692 0.053077451 0.056597442 0.058722146 0.062025817 0.062569321 0.066639548 0.068022878 0.069878563 0.073199197 0.075576407 0.076297501 0.077785898 0.078976809 0.081750519 0.084875636 0.087891313 0.090020409 0.099946253 0.099983787 0.105988537 0.107175646 0.108308964 0.112475325 0.117131440 0.120897167 0.125153208 0.129025222 0.133199466 0.137930093 0.143511121 0.146190106 0.160473848 0.168844966 0.173517395 0.174840514 0.184291460 0.192941517 0.194415259 0.196036233 0.207583334 0.214502327 0.224153638 0.237394708 0.245770867 0.253275489 0.271712448 0.294570726 0.306504363 0.348627771 0.401640862 0.422096309 0.450224067 0.481651318 0.531085723 0.546836094 0.597429721 0.634751770 0.663525434 0.683212736 0.744211437 0.748718935 0.756106119 0.758629366 0.773052358 0.781328718 0.802353304 0.803991899 0.811529710 0.815743969 0.822284010 0.828038113 0.840882144 0.853182626 0.862212579 0.863936964 0.872836186 0.895051223 0.899824662 0.905990939 0.908976531 0.914862772 0.922043972 0.954458870 0.964396745 0.990348192 1.556751548 1.636321389</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="-1.37030361" y3="-3.17632012" z3="11.52454942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.2379507" y3="-2.14899899" z3="11.15874787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62113956" y3="-3.36208805" z3="12.31082518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36722058" y3="-3.23509667" z3="11.9885286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23088298" y3="-4.17301007" z3="10.38333925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34453201" y3="-5.2057693" z3="10.77030346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22668644" y3="-4.1004464" z3="9.926965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25425014" y3="-3.97950401" z3="9.25936706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27233011" y3="-4.12797293" z3="9.64436322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.07254477" y3="-4.74714114" z3="8.47273026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.2028573" y3="-2.41798978" z3="7.78608152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31820404" y3="-0.63121442" z3="6.23830431">
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                        </atom>
                        <atom elementType="H" id="a13" x3="0.56833609" y3="-1.29225322" z3="6.26233969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05156654" y3="0.37751773" z3="6.52109222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84331449" y3="-0.56420234" z3="4.79421779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09200056" y3="-0.04627675" z3="4.16404274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75731663" y3="0.06499451" z3="4.76582366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16566506" y3="-1.93233876" z3="4.19495227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8715639" y3="-2.44704741" z3="4.87130813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24816431" y3="-2.55219746" z3="4.1966057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75237335" y3="-1.89576963" z3="2.77965433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69951182" y3="-1.32186157" z3="2.79221181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.02260998" y3="-2.92560108" z3="2.47526429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82127986" y3="-1.29854086" z3="1.72224947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15172944" y3="-1.82393053" z3="1.71377368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25550159" y3="-1.3756576" z3="0.7082378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61664308" y3="-0.2311515" z3="1.91724046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.33417919" y3="-3.27802324" z3="7.61455316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.28562643" y3="-1.11519936" z3="7.27170013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25288785" y3="-0.60829537" z3="7.35740257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.24879715" y3="-2.69873903" z3="8.69185462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55253756" y3="2.90708176" z3="9.77243205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04584742" y3="3.79250641" z3="9.33745213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49815585" y3="2.90048551" z3="9.46589176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59715091" y3="3.00834006" z3="10.87414129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2263326" y3="1.61391719" z3="9.31481206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29507518" y3="1.6336435" z3="9.6069357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20377593" y3="1.56094108" z3="8.21165874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.57910912" y3="0.3433933" z3="9.8654526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.25241413" y3="-0.52328217" z3="9.76803656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.38310462" y3="0.47257658" z3="10.95366312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.24909636" y3="-0.01234888" z3="9.21167767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51382652" y3="0.82790915" z3="8.74736597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.1351168" y3="-1.0256508" z3="9.48422354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3703,-3.1763,11.5245;-1.238,-2.149,11.1587;-.6211,-3.3621,12.3108;-2.3672,-3.2351,11.9885;-1.2309,-4.173,10.3833;-1.3445,-5.2058,10.7703;-.2267,-4.1004,9.927;-2.2543,-3.9795,9.2594;-3.2723,-4.128,9.6444;-2.0725,-4.7471,8.4727;-1.2029,-2.418,7.7861;-.3182,-.6312,6.2383;.5683,-1.2923,6.2623;.0516,.3775,6.5211;-.8433,-.5642,4.7942;-.092,-.0463,4.164;-1.7573,.065,4.7658;-1.1657,-1.9323,4.195;-1.8716,-2.447,4.8713;-.2482,-2.5522,4.1966;-1.7524,-1.8958,2.7797;-2.6995,-1.3219,2.7922;-2.0226,-2.9256,2.4753;-.8213,-1.2985,1.7222;.1517,-1.8239,1.7138;-1.2555,-1.3757,.7082;-.6166,-.2312,1.9172;-.3342,-3.278,7.6146;-1.2856,-1.1152,7.2717;-2.2529,-.6083,7.3574;-2.2488,-2.6987,8.6919;-1.5525,2.9071,9.7724;-2.0458,3.7925,9.3375;-.4982,2.9005,9.4659;-1.5972,3.0083,10.8741;-2.2263,1.6139,9.3148;-3.2951,1.6336,9.6069;-2.2038,1.5609,8.2117;-1.5791,.3434,9.8655;-2.2524,-.5233,9.768;-1.3831,.4726,10.9537;-.2491,-.0123,9.2117;.5138,.8279,8.7474;.1351,-1.0257,9.4842;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604951585831</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">0.013175298794 0.002544807324 0.025164039288 0.008703687719</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.029585481 -0.010780606 0.000227813 0.000270778 0.000304806 0.000736214 0.001102982 0.001671433 0.002268070 0.002560488 0.002833541 0.003894973 0.004975404 0.005420792 0.006483955 0.007177898 0.007635541 0.009092588 0.010078261 0.011226346 0.013496907 0.015592445 0.021219508 0.021870141 0.025673621 0.026708711 0.028269550 0.031620945 0.032318669 0.034459961 0.034939885 0.035787086 0.042451098 0.045745973 0.046738832 0.049460761 0.050521317 0.051995416 0.052601436 0.054714883 0.057019464 0.058777514 0.062061239 0.062581519 0.066629901 0.068909406 0.070574846 0.073532779 0.075577705 0.076298681 0.078079429 0.078977828 0.081897346 0.084983766 0.088075989 0.092186124 0.099976787 0.102846387 0.106013136 0.107895580 0.108358199 0.112478793 0.117133278 0.121089600 0.125431120 0.131920631 0.134699135 0.137930842 0.143568712 0.147155941 0.160481808 0.168976024 0.173578392 0.174831417 0.185007046 0.192977233 0.194799913 0.196241494 0.209310262 0.214592427 0.224247003 0.238227052 0.247769349 0.254003587 0.272825029 0.296329280 0.306535653 0.349480476 0.401803153 0.422089645 0.456462530 0.484048113 0.531455010 0.547699665 0.597492304 0.634848586 0.663534177 0.685078411 0.744210399 0.748718572 0.756276368 0.759240463 0.773060266 0.781329057 0.802805454 0.804064891 0.812907913 0.815748237 0.822318670 0.828393912 0.840862827 0.853181180 0.862736245 0.865085114 0.872995936 0.895345186 0.899827708 0.906039814 0.908983725 0.917395418 0.924259002 0.957031240 0.964927378 0.997195315 1.556965739 1.637046520</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="-1.3861353" y3="-3.1718148" z3="11.53519008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.24706605" y3="-2.13941576" z3="11.1676319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62874925" y3="-3.35457375" z3="12.32232301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38711488" y3="-3.23032044" z3="12.00604593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23989419" y3="-4.17253369" z3="10.39350013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35018103" y3="-5.20376201" z3="10.78519761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23566171" y3="-4.09393835" z3="9.9461565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24782508" y3="-3.98530273" z3="9.2614109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27982112" y3="-4.12730552" z3="9.65892706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.04738073" y3="-4.74010244" z3="8.49588735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.19970515" y3="-2.42460089" z3="7.78709279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31657633" y3="-0.6420694" z3="6.23392279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.56705602" y3="-1.30681739" z3="6.25604503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05803627" y3="0.36409002" z3="6.52108476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84098582" y3="-0.56653292" z3="4.78971688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09011293" y3="-0.04569392" z3="4.16152824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75517784" y3="0.06259074" z3="4.76540427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1639152" y3="-1.93174926" z3="4.18510634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86763286" y3="-2.44963282" z3="4.86080045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24580691" y3="-2.55077975" z3="4.18195146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75344909" y3="-1.88906564" z3="2.77168411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.70329685" y3="-1.31971111" z3="2.78950038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01918022" y3="-2.91817101" z3="2.46156106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82675235" y3="-1.28066419" z3="1.71715019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14993422" y3="-1.799236" z3="1.7067835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2601671" y3="-1.35606827" z3="0.70286439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.62959455" y3="-0.21285177" z3="1.91726994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.32770261" y3="-3.28373735" z3="7.62159266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.28943175" y3="-1.13048816" z3="7.25999335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25504375" y3="-0.6196882" z3="7.34890262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.2436781" y3="-2.70201382" z3="8.69919162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55773425" y3="2.90332747" z3="9.76723852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05317696" y3="3.79176352" z3="9.3288314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50164294" y3="2.89993844" z3="9.45793016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59506224" y3="3.00463952" z3="10.86688874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22605908" y3="1.60715338" z3="9.31171112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29253424" y3="1.62175823" z3="9.60640173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2064195" y3="1.55087208" z3="8.20951786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.57145389" y3="0.34068002" z3="9.8658434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.23734061" y3="-0.52935741" z3="9.76667056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.37655635" y3="0.47028802" z3="10.95396563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.23307583" y3="-0.00978558" z3="9.21900515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51872961" y3="0.82798486" z3="8.74621517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.1469767" y3="-1.02791463" z3="9.4807361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3861,-3.1718,11.5352;-1.2471,-2.1394,11.1676;-.6287,-3.3546,12.3223;-2.3871,-3.2303,12.006;-1.2399,-4.1725,10.3935;-1.3502,-5.2038,10.7852;-.2357,-4.0939,9.9462;-2.2478,-3.9853,9.2614;-3.2798,-4.1273,9.6589;-2.0474,-4.7401,8.4959;-1.1997,-2.4246,7.7871;-.3166,-.6421,6.2339;.5671,-1.3068,6.256;.058,.3641,6.5211;-.841,-.5665,4.7897;-.0901,-.0457,4.1615;-1.7552,.0626,4.7654;-1.1639,-1.9317,4.1851;-1.8676,-2.4496,4.8608;-.2458,-2.5508,4.182;-1.7534,-1.8891,2.7717;-2.7033,-1.3197,2.7895;-2.0192,-2.9182,2.4616;-.8268,-1.2807,1.7172;.1499,-1.7992,1.7068;-1.2602,-1.3561,.7029;-.6296,-.2129,1.9173;-.3277,-3.2837,7.6216;-1.2894,-1.1305,7.26;-2.255,-.6197,7.3489;-2.2437,-2.702,8.6992;-1.5577,2.9033,9.7672;-2.0532,3.7918,9.3288;-.5016,2.8999,9.4579;-1.5951,3.0046,10.8669;-2.2261,1.6072,9.3117;-3.2925,1.6218,9.6064;-2.2064,1.5509,8.2095;-1.5715,.3407,9.8658;-2.2373,-.5294,9.7667;-1.3766,.4703,10.954;-.2331,-.0098,9.219;.5187,.828,8.7462;.147,-1.0279,9.4807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604965924690</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">0.019641362824 0.002735436947 0.029818739581 0.008704019339</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032429476 -0.007922989 0.000164128 0.000259182 0.000331141 0.000733112 0.001102720 0.001670895 0.002272096 0.002558069 0.002834012 0.003897358 0.004973650 0.005453690 0.006500576 0.007182474 0.007653905 0.009085217 0.010111138 0.011244598 0.013512357 0.015632546 0.021248756 0.021960645 0.025734045 0.026704305 0.028267965 0.031693230 0.032364928 0.034507177 0.034954057 0.035948566 0.042931085 0.045745179 0.046740951 0.049460145 0.050530391 0.051998716 0.052607543 0.054942619 0.056971428 0.058773011 0.062096562 0.062585438 0.066639051 0.069017691 0.072368594 0.074893255 0.075701187 0.076302281 0.078368255 0.079049277 0.081896388 0.085081363 0.088081648 0.092128018 0.099976699 0.104997481 0.106363911 0.108276333 0.109346163 0.112484951 0.117133717 0.121071533 0.125425354 0.132537620 0.136041476 0.137927813 0.143678524 0.148746298 0.160497269 0.169023710 0.173576784 0.174929277 0.185809104 0.192979853 0.195248952 0.196362884 0.211461846 0.214576832 0.224524151 0.239811349 0.248075195 0.254726558 0.273886559 0.297649065 0.306568696 0.350268177 0.401834863 0.422167886 0.458415679 0.486350511 0.531476919 0.548371723 0.597524750 0.634856087 0.664113452 0.685029590 0.744223783 0.748721016 0.756459669 0.759223390 0.773068853 0.781330193 0.803484482 0.804512152 0.813579778 0.815773474 0.822318065 0.830919409 0.841553281 0.853231171 0.862809293 0.865803172 0.873004316 0.895854379 0.899868450 0.906040848 0.909058493 0.918848046 0.928498578 0.960742384 0.966235143 1.013430339 1.557288334 1.640088014</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="-1.39991189" y3="-3.16434816" z3="11.54770704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.26945305" y3="-2.13521866" z3="11.1792041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65144751" y3="-3.33908952" z3="12.33916883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40467084" y3="-3.22827604" z3="12.01251421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24047292" y3="-4.16597372" z3="10.40777683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35358734" y3="-5.20010141" z3="10.79288876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23554211" y3="-4.08443228" z3="9.97597524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24534097" y3="-3.97921382" z3="9.27202289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27121997" y3="-4.12713981" z3="9.65572094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05218712" y3="-4.75232511" z3="8.49427428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18895425" y3="-2.42869246" z3="7.79015338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.30719753" y3="-0.64932091" z3="6.23163857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.57379743" y3="-1.31755652" z3="6.24924266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07131094" y3="0.35459899" z3="6.51962989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83631538" y3="-0.56958604" z3="4.79022196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08679698" y3="-0.04770471" z3="4.16169564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74960978" y3="0.06080794" z3="4.7702007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16158636" y3="-1.93202609" z3="4.18059266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86260935" y3="-2.45361845" z3="4.85643479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24318423" y3="-2.55068215" z3="4.17021496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75664704" y3="-1.88295246" z3="2.76941625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7084509" y3="-1.31718335" z3="2.79390761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.01965437" y3="-2.91117641" z3="2.4542751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83645505" y3="-1.26487935" z3="1.71490763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14305057" y3="-1.77784573" z3="1.69944165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27237726" y3="-1.33846817" z3="0.7016207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64504974" y3="-0.19679647" z3="1.91878761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.31703969" y3="-3.28611992" z3="7.62949768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27573738" y3="-1.13081436" z3="7.26472046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24386673" y3="-0.62499399" z3="7.34712173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23556733" y3="-2.7045422" z3="8.69376226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55966081" y3="2.8985932" z3="9.75928866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06148773" y3="3.78088876" z3="9.32229947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50109965" y3="2.89522174" z3="9.44853188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59850337" y3="3.00254161" z3="10.86229525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22594317" y3="1.59828459" z3="9.31071673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29163367" y3="1.60959371" z3="9.60955618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2093851" y3="1.5412444" z3="8.20704488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.56486159" y3="0.33309848" z3="9.86169515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.23217037" y3="-0.53921245" z3="9.76772529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.36264974" y3="0.46504942" z3="10.9471598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.23632926" y3="-0.01602526" z3="9.2034234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51937939" y3="0.8287714" z3="8.73201218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.15875743" y3="-1.02299092" z3="9.47588697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.3999,-3.1643,11.5477;-1.2695,-2.1352,11.1792;-.6514,-3.3391,12.3392;-2.4047,-3.2283,12.0125;-1.2405,-4.166,10.4078;-1.3536,-5.2001,10.7929;-.2355,-4.0844,9.976;-2.2453,-3.9792,9.272;-3.2712,-4.1271,9.6557;-2.0522,-4.7523,8.4943;-1.189,-2.4287,7.7902;-.3072,-.6493,6.2316;.5738,-1.3176,6.2492;.0713,.3546,6.5196;-.8363,-.5696,4.7902;-.0868,-.0477,4.1617;-1.7496,.0608,4.7702;-1.1616,-1.932,4.1806;-1.8626,-2.4536,4.8564;-.2432,-2.5507,4.1702;-1.7566,-1.883,2.7694;-2.7085,-1.3172,2.7939;-2.0197,-2.9112,2.4543;-.8365,-1.2649,1.7149;.1431,-1.7778,1.6994;-1.2724,-1.3385,.7016;-.645,-.1968,1.9188;-.317,-3.2861,7.6295;-1.2757,-1.1308,7.2647;-2.2439,-.625,7.3471;-2.2356,-2.7045,8.6938;-1.5597,2.8986,9.7593;-2.0615,3.7809,9.3223;-.5011,2.8952,9.4485;-1.5985,3.0025,10.8623;-2.2259,1.5983,9.3107;-3.2916,1.6096,9.6096;-2.2094,1.5412,8.207;-1.5649,.3331,9.8617;-2.2322,-.5392,9.7677;-1.3626,.465,10.9472;-.2363,-.016,9.2034;.5194,.8288,8.732;.1588,-1.023,9.4759;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605053643775</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">0.012242841125 0.002180898548 0.027515447470 0.008703356232</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032572320 -0.006486222 0.000073841 0.000266885 0.000376668 0.000741360 0.001105160 0.001677610 0.002277706 0.002573492 0.002833750 0.003919975 0.005009752 0.005495572 0.006504105 0.007246305 0.007802943 0.009152702 0.010107023 0.011433039 0.013528534 0.015629386 0.021256295 0.022002976 0.025778034 0.026826067 0.028286237 0.031695274 0.032366497 0.034524044 0.034964439 0.036133009 0.043305999 0.045745438 0.046745139 0.049460953 0.050550561 0.052001238 0.052615917 0.054969008 0.057082250 0.058798216 0.062103263 0.062591670 0.066642156 0.069084194 0.072418112 0.074966030 0.075928309 0.076302125 0.078380495 0.079976332 0.082079362 0.085104532 0.088168651 0.092628512 0.099981832 0.105651956 0.107026460 0.108270264 0.110657875 0.112501092 0.117139639 0.121133554 0.125864497 0.132673851 0.135923097 0.137932373 0.143761839 0.149246511 0.160505311 0.169069890 0.173576704 0.175142802 0.186243465 0.192986665 0.195616201 0.196458862 0.212447305 0.214794742 0.224876665 0.240528682 0.248250305 0.255481887 0.274567238 0.298013246 0.306572670 0.350432908 0.401921657 0.422201565 0.458402448 0.486361656 0.531480061 0.548345290 0.597551095 0.635307756 0.665841844 0.686034781 0.744257350 0.748721112 0.756470347 0.759427691 0.773072956 0.781332734 0.803643376 0.805092668 0.813713613 0.815806549 0.823017531 0.834769945 0.843455024 0.853550604 0.862810657 0.865970358 0.873472472 0.896225073 0.900227681 0.906091775 0.909337745 0.919233368 0.930973487 0.961352305 0.966967278 1.022716343 1.558107002 1.644442949</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="-1.42135834" y3="-3.16039024" z3="11.55770273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.2969685" y3="-2.1289048" z3="11.19416361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67374392" y3="-3.33383706" z3="12.35507129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.42589059" y3="-3.23649326" z3="12.00842341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24661369" y3="-4.15591833" z3="10.41521535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34974036" y3="-5.18836201" z3="10.80035761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2327416" y3="-4.07003646" z3="9.97900692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24611953" y3="-3.97984903" z3="9.26776818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27679277" y3="-4.12581659" z3="9.64544506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03569062" y3="-4.74216609" z3="8.50414837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18121128" y3="-2.42886867" z3="7.79376229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.29405591" y3="-0.65473897" z3="6.22983561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.58442677" y3="-1.32672015" z3="6.24556936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0894127" y3="0.3479909" z3="6.51614482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82698213" y3="-0.57241066" z3="4.78961677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07733617" y3="-0.05183358" z3="4.16014376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73840652" y3="0.06081684" z3="4.77268921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15765046" y3="-1.93314104" z3="4.17889787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85521362" y3="-2.45580686" z3="4.85747156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23984176" y3="-2.5526308" z3="4.16133127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76133575" y3="-1.88010227" z3="2.77144577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71415991" y3="-1.31643546" z3="2.80380605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.02417618" y3="-2.90765084" z3="2.45392669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84900771" y3="-1.25581922" z3="1.7136832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13198065" y3="-1.76565129" z3="1.69096444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29044417" y3="-1.32730091" z3="0.70241843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65971836" y3="-0.18779537" z3="1.92015597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.30757757" y3="-3.28701894" z3="7.64273726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26382936" y3="-1.13296849" z3="7.26401867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2321752" y3="-0.62572664" z3="7.34248868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23514255" y3="-2.70300178" z3="8.6915557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56315309" y3="2.88984918" z3="9.7582613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07072775" y3="3.77277603" z3="9.32131916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51250703" y3="2.89504745" z3="9.43787147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59308441" y3="2.99483175" z3="10.85908104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22701614" y3="1.58759524" z3="9.31093161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28890526" y3="1.59176495" z3="9.61723101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21843951" y3="1.53330643" z3="8.20846106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.55690087" y3="0.3283065" z3="9.85623093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.21799013" y3="-0.54659685" z3="9.7664964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.35386016" y3="0.46184222" z3="10.94436421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.22521277" y3="-0.01259369" z3="9.19422771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51626511" y3="0.8348252" z3="8.71909574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.17127464" y3="-1.02297901" z3="9.46883526">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4214,-3.1604,11.5577;-1.297,-2.1289,11.1942;-.6737,-3.3338,12.3551;-2.4259,-3.2365,12.0084;-1.2466,-4.1559,10.4152;-1.3497,-5.1884,10.8004;-.2327,-4.07,9.979;-2.2461,-3.9798,9.2678;-3.2768,-4.1258,9.6454;-2.0357,-4.7422,8.5041;-1.1812,-2.4289,7.7938;-.2941,-.6547,6.2298;.5844,-1.3267,6.2456;.0894,.348,6.5161;-.827,-.5724,4.7896;-.0773,-.0518,4.1601;-1.7384,.0608,4.7727;-1.1577,-1.9331,4.1789;-1.8552,-2.4558,4.8575;-.2398,-2.5526,4.1613;-1.7613,-1.8801,2.7714;-2.7142,-1.3164,2.8038;-2.0242,-2.9077,2.4539;-.849,-1.2558,1.7137;.132,-1.7657,1.691;-1.2904,-1.3273,.7024;-.6597,-.1878,1.9202;-.3076,-3.287,7.6427;-1.2638,-1.133,7.264;-2.2322,-.6257,7.3425;-2.2351,-2.703,8.6916;-1.5632,2.8898,9.7583;-2.0707,3.7728,9.3213;-.5125,2.895,9.4379;-1.5931,2.9948,10.8591;-2.227,1.5876,9.3109;-3.2889,1.5918,9.6172;-2.2184,1.5333,8.2085;-1.5569,.3283,9.8562;-2.218,-.5466,9.7665;-1.3539,.4618,10.9444;-.2252,-.0126,9.1942;.5163,.8348,8.7191;.1713,-1.023,9.4688;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605116734430</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">0.010603482573 0.001892758234 0.034449583758 0.008703763445</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032748194 -0.005885205 0.000089740 0.000267550 0.000435204 0.000739622 0.001104859 0.001699056 0.002291498 0.002596604 0.002847917 0.003982083 0.005029837 0.005776063 0.006532019 0.007252039 0.007817533 0.009423645 0.010221609 0.011578787 0.013572322 0.015669449 0.021265222 0.022012546 0.025794340 0.026862050 0.028322245 0.031702820 0.032368205 0.034530816 0.035061211 0.036182017 0.043319171 0.045761401 0.046768064 0.049473816 0.050553916 0.052001549 0.052617854 0.055097944 0.057358818 0.058836952 0.062120484 0.062616401 0.066643452 0.069269444 0.072438667 0.074975514 0.075949929 0.076380360 0.078441450 0.080784837 0.082080534 0.085118784 0.088192625 0.093161849 0.099992210 0.105781997 0.107467616 0.108349738 0.111943514 0.112566910 0.117274935 0.121271541 0.126521223 0.132720296 0.137092503 0.137956344 0.143791378 0.149679185 0.160605326 0.169111908 0.173599600 0.175308032 0.186503543 0.193018776 0.195653758 0.196700293 0.212588176 0.215557526 0.225016715 0.240730557 0.249179797 0.256063210 0.274741839 0.298042242 0.306580773 0.350463346 0.401940847 0.422207460 0.458410937 0.486468989 0.531565297 0.548573787 0.597650609 0.635911791 0.668446123 0.687126881 0.744264345 0.748721260 0.756491976 0.760020067 0.773072822 0.781334436 0.803675942 0.805333849 0.814044704 0.815822450 0.823563161 0.837192043 0.845478854 0.853929684 0.862835504 0.866188304 0.874458878 0.896547238 0.900510194 0.906096078 0.910425078 0.919435418 0.932485507 0.961350605 0.967038083 1.025021968 1.558627268 1.650247764</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="-1.44419068" y3="-3.16010734" z3="11.55738046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.31890505" y3="-2.12444203" z3="11.1967267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.70819351" y3="-3.3272384" z3="12.36209562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.45639171" y3="-3.24095711" z3="12.00266483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24803068" y3="-4.1527456" z3="10.41951643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35198567" y3="-5.18901895" z3="10.80196716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23673988" y3="-4.05358824" z3="10.00263173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23294751" y3="-3.97747839" z3="9.26545411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26731786" y3="-4.12721993" z3="9.63359354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01802247" y3="-4.74500872" z3="8.49618666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.17076733" y3="-2.42738716" z3="7.79058378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.28230963" y3="-0.65632234" z3="6.2264442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59428484" y3="-1.33072553" z3="6.24322303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10376608" y3="0.34584078" z3="6.51229724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81550662" y3="-0.57336763" z3="4.78623607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06479892" y3="-0.05657678" z3="4.15483907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72448425" y3="0.06337639" z3="4.77013871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15304025" y3="-1.93377094" z3="4.17903072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84647695" y3="-2.45408631" z3="4.86332026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23656363" y3="-2.5549869" z3="4.1552871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76787961" y3="-1.88042905" z3="2.77679827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72077988" y3="-1.31737998" z3="2.81744584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="-2.03270403" y3="-2.90778442" z3="2.46082722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.86434647" y3="-1.25465217" z3="1.71267561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11655945" y3="-1.76422395" z3="1.6815939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31399149" y3="-1.32474669" z3="0.70501398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67358188" y3="-0.18705527" z3="1.91946111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.29686813" y3="-3.286016" z3="7.63863205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.25484526" y3="-1.13316777" z3="7.25839529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22299221" y3="-0.62583701" z3="7.33530421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22430804" y3="-2.70050026" z3="8.69110562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56828351" y3="2.89049007" z3="9.7562168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08500192" y3="3.76604243" z3="9.3307985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51296066" y3="2.89821384" z3="9.43296015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.59257025" y3="2.99044372" z3="10.85865662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2267914" y3="1.58469175" z3="9.31421427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.29182138" y3="1.58847359" z3="9.62467852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22396632" y3="1.52737897" z3="8.2117506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.55067798" y3="0.3239556" z3="9.85929101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.21064654" y3="-0.55316802" z3="9.76418991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.34296534" y3="0.45425566" z3="10.94310241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.21873727" y3="-0.01022042" z3="9.19613544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52620943" y3="0.84111248" z3="8.72065754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.18421059" y3="-1.01467863" z3="9.46285054">
                           <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 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4442,-3.1601,11.5574;-1.3189,-2.1244,11.1967;-.7082,-3.3272,12.3621;-2.4564,-3.241,12.0027;-1.248,-4.1527,10.4195;-1.352,-5.189,10.802;-.2367,-4.0536,10.0026;-2.2329,-3.9775,9.2655;-3.2673,-4.1272,9.6336;-2.018,-4.745,8.4962;-1.1708,-2.4274,7.7906;-.2823,-.6563,6.2264;.5943,-1.3307,6.2432;.1038,.3458,6.5123;-.8155,-.5734,4.7862;-.0648,-.0566,4.1548;-1.7245,.0634,4.7701;-1.153,-1.9338,4.179;-1.8465,-2.4541,4.8633;-.2366,-2.555,4.1553;-1.7679,-1.8804,2.7768;-2.7208,-1.3174,2.8174;-2.0327,-2.9078,2.4608;-.8643,-1.2547,1.7127;.1166,-1.7642,1.6816;-1.314,-1.3247,.705;-.6736,-.1871,1.9195;-.2969,-3.286,7.6386;-1.2548,-1.1332,7.2584;-2.223,-.6258,7.3353;-2.2243,-2.7005,8.6911;-1.5683,2.8905,9.7562;-2.085,3.766,9.3308;-.513,2.8982,9.433;-1.5926,2.9904,10.8587;-2.2268,1.5847,9.3142;-3.2918,1.5885,9.6247;-2.224,1.5274,8.2118;-1.5507,.324,9.8593;-2.2106,-.5532,9.7642;-1.343,.4543,10.9431;-.2187,-.0102,9.1961;.5262,.8411,8.7207;.1842,-1.0147,9.4629;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605188692585</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">0.009698405416 0.001717315725 0.030897758627 0.008703531039</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033109333 -0.004730771 0.000087940 0.000266181 0.000445086 0.000740166 0.001105853 0.001699024 0.002295885 0.002596601 0.002845338 0.003991046 0.005029909 0.005803104 0.006545818 0.007263176 0.007818039 0.009581747 0.010358066 0.011639481 0.013627973 0.015704302 0.021275027 0.022086306 0.025954500 0.026869941 0.028329923 0.031722049 0.032369391 0.034530839 0.035323559 0.036208619 0.043335321 0.045786585 0.046784197 0.049632058 0.050553934 0.052001453 0.052619037 0.055160682 0.057457274 0.058842770 0.062132455 0.062649036 0.066651130 0.069510028 0.072598277 0.075081436 0.075964880 0.076694267 0.078618648 0.081559701 0.082206109 0.085271620 0.088231197 0.093335372 0.100007399 0.105776455 0.107706711 0.108412702 0.112397929 0.112904284 0.117548066 0.121262193 0.126797357 0.132716971 0.137872093 0.139498936 0.143830056 0.150440965 0.160802532 0.169155640 0.173619555 0.175517036 0.186504770 0.193078626 0.195669864 0.196931006 0.212584878 0.216054050 0.225168657 0.240778770 0.249734313 0.257078531 0.274825352 0.298085505 0.306580397 0.350500348 0.401942502 0.422348382 0.458531625 0.486606488 0.531936020 0.548777650 0.597760581 0.636420427 0.670487059 0.687541397 0.744277581 0.748724098 0.756493134 0.760687739 0.773076020 0.781335489 0.803676182 0.805372241 0.815284005 0.815824428 0.823733778 0.838541332 0.846470787 0.854116610 0.862956458 0.867041928 0.875363653 0.896716239 0.900800665 0.906142639 0.912890833 0.919653906 0.933580119 0.961760235 0.967048228 1.025105040 1.558767397 1.655564928</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="-1.46411147" y3="-3.15648545" z3="11.56010327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.34980281" y3="-2.12322367" z3="11.20339533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.73261836" y3="-3.32292874" z3="12.37218119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.47775814" y3="-3.24921672" z3="11.99220775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25268368" y3="-4.14634926" z3="10.41631677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35073676" y3="-5.18290662" z3="10.7952949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23452428" y3="-4.0430673" z3="10.00575945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23098694" y3="-3.97819343" z3="9.25307873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26628581" y3="-4.1336739" z3="9.61420667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.00462067" y3="-4.74346398" z3="8.48987127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.15875943" y3="-2.42458324" z3="7.78758872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2686722" y3="-0.65335232" z3="6.22530736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.60767157" y3="-1.32731849" z3="6.24144178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80371387" y3="-0.57379336" z3="4.78599988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05163855" y3="-0.0629189" z3="4.15149314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70984947" y3="0.06699798" z3="4.76838962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14830667" y3="-1.93476231" z3="4.18346771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83794906" y3="-2.45260905" z3="4.87390698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23326145" y3="-2.55788757" z3="4.15343049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77424974" y3="-1.88273384" z3="2.78585535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72613219" y3="-1.31860168" z3="2.83358825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04311138" y3="-2.91012053" z3="2.47344353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87918067" y3="-1.25983284" z3="1.71321597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10017829" y3="-1.77177276" z3="1.67293331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33872602" y3="-1.3294801" z3="0.71011869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68416176" y3="-0.19282027" z3="1.9175219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.28357673" y3="-3.28075658" z3="7.63983881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.23872717" y3="-1.12666944" z3="7.26090186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20871783" y3="-0.62242153" z3="7.33195386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21827215" y3="-2.70251706" z3="8.67468187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57070982" y3="2.88548014" z3="9.76380485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08904501" y3="3.77049145" z3="9.33217194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5250002" y3="2.89959578" z3="9.42932486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.58733008" y3="2.98699039" z3="10.86498033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.23033177" y3="1.57973438" z3="9.32027653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28779888" y3="1.57386883" z3="9.63753617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.229235" y3="1.52713712" z3="8.21499668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.54519965" y3="0.32372962" z3="9.85635053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.20017627" y3="-0.55605397" z3="9.76425109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.33903556" y3="0.45326269" z3="10.94428962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.21364647" y3="-0.00530432" z3="9.18820775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52269444" y3="0.85079617" z3="8.71640912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.19341758" y3="-1.01200773" z3="9.46284541">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4641,-3.1565,11.5601;-1.3498,-2.1232,11.2034;-.7326,-3.3229,12.3722;-2.4778,-3.2492,11.9922;-1.2527,-4.1463,10.4163;-1.3507,-5.1829,10.7953;-.2345,-4.0431,10.0058;-2.231,-3.9782,9.2531;-3.2663,-4.1337,9.6142;-2.0046,-4.7435,8.4899;-1.1588,-2.4246,7.7876;-.2687,-.6534,6.2253;.6077,-1.3273,6.2414;.1163,.3491,6.5094;-.8037,-.5738,4.786;-.0516,-.0629,4.1515;-1.7098,.067,4.7684;-1.1483,-1.9348,4.1835;-1.8379,-2.4526,4.8739;-.2333,-2.5579,4.1534;-1.7742,-1.8827,2.7859;-2.7261,-1.3186,2.8336;-2.0431,-2.9101,2.4734;-.8792,-1.2598,1.7132;.1002,-1.7718,1.6729;-1.3387,-1.3295,.7101;-.6842,-.1928,1.9175;-.2836,-3.2808,7.6398;-1.2387,-1.1267,7.2609;-2.2087,-.6224,7.332;-2.2183,-2.7025,8.6747;-1.5707,2.8855,9.7638;-2.089,3.7705,9.3322;-.525,2.8996,9.4293;-1.5873,2.987,10.865;-2.2303,1.5797,9.3203;-3.2878,1.5739,9.6375;-2.2292,1.5271,8.215;-1.5452,.3237,9.8564;-2.2002,-.5561,9.7643;-1.339,.4533,10.9443;-.2136,-.0053,9.1882;.5227,.8508,8.7164;.1934,-1.012,9.4628;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605258077841</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">0.007878172760 0.001656133751 0.027173160297 0.008704282008</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033283360 -0.005056788 0.000077968 0.000266172 0.000424912 0.000757837 0.001105951 0.001717637 0.002309766 0.002603528 0.002844321 0.003992324 0.005030444 0.005806592 0.006546250 0.007309097 0.007833784 0.009689161 0.010359147 0.011640587 0.013690652 0.015706021 0.021282264 0.022164271 0.026039189 0.026953987 0.028330591 0.031720939 0.032374033 0.034532936 0.035712802 0.036204765 0.043372864 0.045808720 0.046805533 0.050107525 0.050673258 0.052001497 0.052629341 0.055239935 0.057521011 0.058842699 0.062139849 0.062670844 0.066657010 0.069566421 0.072671341 0.075056930 0.075957083 0.077135151 0.078729206 0.081652348 0.083194055 0.085518027 0.088487183 0.093319953 0.100011575 0.106275214 0.108342332 0.108512110 0.112452607 0.113143770 0.117864387 0.121463538 0.126824594 0.132755539 0.137902325 0.140802171 0.143881645 0.152049564 0.160847968 0.169219016 0.173621173 0.175938325 0.186538786 0.193107693 0.195773351 0.197172925 0.212589615 0.216340341 0.225284069 0.240929933 0.249794551 0.257737483 0.274870839 0.298088921 0.306586471 0.350569387 0.401952601 0.422537735 0.458745791 0.486685911 0.532683046 0.548821942 0.597784785 0.636523795 0.671221684 0.687598821 0.744279940 0.748728898 0.756530390 0.761249497 0.773086565 0.781336085 0.803687737 0.805799260 0.815819267 0.819697065 0.824182474 0.839232245 0.846523403 0.854114465 0.863038380 0.868241073 0.876553836 0.896794269 0.900865189 0.906146124 0.915916408 0.919926149 0.933808847 0.962391933 0.967194927 1.025110800 1.558785689 1.658224500</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="-1.4846444" y3="-3.16043398" z3="11.55774568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.36508215" y3="-2.12013927" z3="11.20607682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.75979152" y3="-3.32296701" z3="12.37634127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.50357556" y3="-3.25810035" z3="11.9792635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25536395" y3="-4.14384799" z3="10.4149753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3474977" y3="-5.18255266" z3="10.7881829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23465947" y3="-4.03194182" z3="10.01120085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.22602371" y3="-3.977059" z3="9.24297232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26355363" y3="-4.13721943" z3="9.59212925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.98736228" y3="-4.73647843" z3="8.48030834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.15148358" y3="-2.4204585" z3="7.78481367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2565544" y3="-0.65011729" z3="6.22346469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.61979792" y3="-1.32459035" z3="6.24188141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12863198" y3="0.35293297" z3="6.50640471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79149155" y3="-0.57366927" z3="4.78349181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03758107" y3="-0.0685334" z3="4.14635814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69491087" y3="0.07090657" z3="4.7644077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14287171" y3="-1.93586136" z3="4.1875185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82807865" y3="-2.44989595" z3="4.88497555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22930424" y3="-2.56084976" z3="4.15248315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78029246" y3="-1.88725533" z3="2.79525656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73084426" y3="-1.32142255" z3="2.8496271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05354111" y3="-2.91500542" z3="2.48819906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89336842" y3="-1.26859331" z3="1.71331537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08395688" y3="-1.78379849" z3="1.66401156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36277227" y3="-1.33753108" z3="0.71447207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69285754" y3="-0.20188916" z3="1.91538203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.27481742" y3="-3.27665098" z3="7.64098679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22950096" y3="-1.12301411" z3="7.25739553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19965819" y3="-0.61781307" z3="7.32625111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21586019" y3="-2.69925122" z3="8.66951276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5735916" y3="2.8895458" z3="9.76420389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10579612" y3="3.75663945" z3="9.3540244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52063985" y3="2.90705236" z3="9.43004418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.58837166" y3="2.98430585" z3="10.8696569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22698261" y3="1.57996892" z3="9.32429511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28911972" y3="1.57569306" z3="9.64626389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23961944" y3="1.52836451" z3="8.2247886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.53976157" y3="0.32185624" z3="9.85719124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.19424163" y3="-0.5591655" z3="9.75998529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.33099544" y3="0.44786558" z3="10.94215247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.20855812" y3="0.00053041" z3="9.18796673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5268755" y3="0.86071869" z3="8.71701253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.20339697" y3="-1.00088706" z3="9.45538215">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.4846,-3.1604,11.5577;-1.3651,-2.1201,11.2061;-.7598,-3.323,12.3763;-2.5036,-3.2581,11.9793;-1.2554,-4.1438,10.415;-1.3475,-5.1826,10.7882;-.2347,-4.0319,10.0112;-2.226,-3.9771,9.243;-3.2636,-4.1372,9.5921;-1.9874,-4.7365,8.4803;-1.1515,-2.4205,7.7848;-.2566,-.6501,6.2235;.6198,-1.3246,6.2419;.1286,.3529,6.5064;-.7915,-.5737,4.7835;-.0376,-.0685,4.1464;-1.6949,.0709,4.7644;-1.1429,-1.9359,4.1875;-1.8281,-2.4499,4.885;-.2293,-2.5608,4.1525;-1.7803,-1.8873,2.7953;-2.7308,-1.3214,2.8496;-2.0535,-2.915,2.4882;-.8934,-1.2686,1.7133;.084,-1.7838,1.664;-1.3628,-1.3375,.7145;-.6929,-.2019,1.9154;-.2748,-3.2767,7.641;-1.2295,-1.123,7.2574;-2.1997,-.6178,7.3263;-2.2159,-2.6993,8.6695;-1.5736,2.8895,9.7642;-2.1058,3.7566,9.354;-.5206,2.9071,9.43;-1.5884,2.9843,10.8697;-2.227,1.58,9.3243;-3.2891,1.5757,9.6463;-2.2396,1.5284,8.2248;-1.5398,.3219,9.8572;-2.1942,-.5592,9.76;-1.331,.4479,10.9422;-.2086,.0005,9.188;.5269,.8607,8.717;.2034,-1.0009,9.4554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605279980274</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">0.012546379451 0.002041894095 0.027475719005 0.008704285950</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033351659 -0.007920673 0.000085415 0.000266565 0.000426411 0.000760287 0.001107060 0.001724506 0.002311567 0.002613955 0.002875121 0.004004411 0.005030677 0.005866854 0.006562103 0.007380609 0.007832730 0.009719989 0.010534305 0.011640833 0.013700592 0.015723409 0.021286128 0.022174972 0.026039695 0.026947346 0.028359358 0.031833332 0.032444739 0.034541402 0.036001033 0.036250497 0.043376399 0.045819106 0.046818563 0.050312092 0.051443853 0.052012214 0.052674339 0.055494192 0.057560373 0.058842689 0.062144865 0.062677691 0.066656575 0.069568370 0.072693697 0.075087784 0.075978983 0.077394716 0.078743674 0.081657975 0.083939252 0.085600510 0.088841573 0.093373780 0.100011403 0.106837715 0.108409332 0.111488882 0.112556005 0.113317319 0.118241209 0.123303738 0.126833447 0.132880154 0.137926030 0.141298789 0.143955982 0.154667639 0.160851614 0.169302027 0.173769254 0.176872707 0.186697701 0.193106108 0.195851633 0.197293406 0.212590589 0.216403865 0.225438987 0.241227055 0.249824917 0.258003277 0.275072308 0.298102849 0.306591459 0.350586017 0.401969957 0.422595101 0.458735246 0.486862520 0.533579145 0.548826143 0.597784492 0.636522910 0.671202444 0.687601147 0.744281219 0.748728810 0.756534811 0.761341008 0.773089172 0.781337745 0.803714822 0.806399850 0.815819866 0.822302754 0.832879535 0.840317695 0.846584689 0.854190426 0.863127653 0.869404601 0.878616430 0.896808095 0.901042109 0.906147035 0.919110333 0.921835161 0.933976099 0.962676837 0.967362832 1.025196744 1.558825095 1.658671911</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="-1.50174796" y3="-3.16341846" z3="11.5520078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.39201647" y3="-2.12590879" z3="11.20537761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.78726724" y3="-3.32577535" z3="12.37877583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.52414155" y3="-3.26988962" z3="11.96439389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2544806" y3="-4.14105158" z3="10.41030739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34670088" y3="-5.18292884" z3="10.78111654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23335889" y3="-4.01998002" z3="10.01997967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21471563" y3="-3.97593409" z3="9.23283362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25675931" y3="-4.13876688" z3="9.57624744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.97184815" y3="-4.73713759" z3="8.46560947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.14207098" y3="-2.4147172" z3="7.78064231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24526041" y3="-0.64581512" z3="6.22248219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63041407" y3="-1.32133543" z3="6.24320475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1406741" y3="0.35748641" z3="6.50321589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78055296" y3="-0.5729494" z3="4.78249411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.02552405" y3="-0.07335448" z3="4.14232154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68152188" y3="0.07505826" z3="4.76195443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13835567" y3="-1.93642896" z3="4.19334492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81961054" y3="-2.4465701" z3="4.89746097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22631963" y3="-2.56334689" z3="4.15412246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78653412" y3="-1.89141191" z3="2.8060236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73541708" y3="-1.3233566" z3="2.86620858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06465997" y3="-2.91965705" z3="2.5049153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9070605" y3="-1.27860399" z3="1.71488901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06737974" y3="-1.79837484" z3="1.65731808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38627857" y3="-1.34711275" z3="0.72075425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6997425" y3="-0.21270837" z3="1.91323908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.26521911" y3="-3.27052337" z3="7.63379661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21938879" y3="-1.11625702" z3="7.25615396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19002116" y3="-0.61180029" z3="7.32227172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20614022" y3="-2.69618514" z3="8.66381434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5766795" y3="2.88559787" z3="9.77758761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10546313" y3="3.77367333" z3="9.35516924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53519334" y3="2.91003533" z3="9.43155734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.57769223" y3="2.97814609" z3="10.87627281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.23384955" y3="1.57990416" z3="9.33157127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28891326" y3="1.56759897" z3="9.65719921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24010923" y3="1.53193499" z3="8.22395717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.53908798" y3="0.32382297" z3="9.85622213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.18999443" y3="-0.55862022" z3="9.75601435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32956969" y3="0.4446128" z3="10.94254904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.20501245" y3="0.00752608" z3="9.18587138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52866728" y3="0.86984582" z3="8.71627897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.20878265" y3="-0.99593541" z3="9.45484498">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5017,-3.1634,11.552;-1.392,-2.1259,11.2054;-.7873,-3.3258,12.3788;-2.5241,-3.2699,11.9644;-1.2545,-4.1411,10.4103;-1.3467,-5.1829,10.7811;-.2334,-4.02,10.02;-2.2147,-3.9759,9.2328;-3.2568,-4.1388,9.5762;-1.9718,-4.7371,8.4656;-1.1421,-2.4147,7.7806;-.2453,-.6458,6.2225;.6304,-1.3213,6.2432;.1407,.3575,6.5032;-.7806,-.5729,4.7825;-.0255,-.0734,4.1423;-1.6815,.0751,4.762;-1.1384,-1.9364,4.1933;-1.8196,-2.4466,4.8975;-.2263,-2.5633,4.1541;-1.7865,-1.8914,2.806;-2.7354,-1.3234,2.8662;-2.0647,-2.9197,2.5049;-.9071,-1.2786,1.7149;.0674,-1.7984,1.6573;-1.3863,-1.3471,.7208;-.6997,-.2127,1.9132;-.2652,-3.2705,7.6338;-1.2194,-1.1163,7.2562;-2.19,-.6118,7.3223;-2.2061,-2.6962,8.6638;-1.5767,2.8856,9.7776;-2.1055,3.7737,9.3552;-.5352,2.91,9.4316;-1.5777,2.9781,10.8763;-2.2338,1.5799,9.3316;-3.2889,1.5676,9.6572;-2.2401,1.5319,8.224;-1.5391,.3238,9.8562;-2.19,-.5586,9.756;-1.3296,.4446,10.9425;-.205,.0075,9.1859;.5287,.8698,8.7163;.2088,-.9959,9.4548;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605308016472</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">0.012293297057 0.002250971611 0.025588770166 0.008704071234</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033390145 -0.007429533 0.000088398 0.000267156 0.000425373 0.000762879 0.001107704 0.001723292 0.002321945 0.002622857 0.002886375 0.004011151 0.005036324 0.005864544 0.006560823 0.007398235 0.007865797 0.009724396 0.010682001 0.011642750 0.013700774 0.015761361 0.021304916 0.022175911 0.026121724 0.027036548 0.028374133 0.031973966 0.032576079 0.034560015 0.036078518 0.036283744 0.043377389 0.045818495 0.046820766 0.050305327 0.051803044 0.052120549 0.052858572 0.055977917 0.057575643 0.058846836 0.062150228 0.062702120 0.066659729 0.069571085 0.072700166 0.075110660 0.076015506 0.077471071 0.078760007 0.081665515 0.084136702 0.085608065 0.088908234 0.093467078 0.100013129 0.106924504 0.108417267 0.112390151 0.113069639 0.114505594 0.118674030 0.126536521 0.128200668 0.133271127 0.137993163 0.141367905 0.144045108 0.157416017 0.161227617 0.169373485 0.174038826 0.178763297 0.186879524 0.193107790 0.195855662 0.197289162 0.212600794 0.216426014 0.225488210 0.241501243 0.249975175 0.258002700 0.275236731 0.298129072 0.306591877 0.350591902 0.401999022 0.422601130 0.459038411 0.487063566 0.534364527 0.548838198 0.597790797 0.636587928 0.671650499 0.687627450 0.744284945 0.748729412 0.756549673 0.761382334 0.773089055 0.781337950 0.803736457 0.806680907 0.815821313 0.822515006 0.838929100 0.846095245 0.849632777 0.854656751 0.863228155 0.870718266 0.882545488 0.896808721 0.901853025 0.906166954 0.919567681 0.929820851 0.934915975 0.962832446 0.967472543 1.025223311 1.558846697 1.658704586</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="-1.52150593" y3="-3.1659287" z3="11.55179891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.40923387" y3="-2.12410305" z3="11.20743487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.81285601" y3="-3.32595732" z3="12.38422486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54610254" y3="-3.27970669" z3="11.95012767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26019254" y3="-4.1403104" z3="10.40537988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34420246" y3="-5.1818189" z3="10.77103864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23369967" y3="-4.01350448" z3="10.02029851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21113815" y3="-3.97854481" z3="9.21913901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25201451" y3="-4.15012166" z3="9.55205617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.95367443" y3="-4.73380196" z3="8.45835305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13135751" y3="-2.41064065" z3="7.77644965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23548757" y3="-0.64008433" z3="6.22131564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6406755" y3="-1.31382576" z3="6.24288055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.14787479" y3="0.36411885" z3="6.50028185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77041057" y3="-0.57185124" z3="4.78108375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.01347626" y3="-0.07843063" z3="4.13823843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66886635" y3="0.07951988" z3="4.75713321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13407145" y3="-1.93681371" z3="4.19884445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81139032" y3="-2.44315252" z3="4.90960532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22339514" y3="-2.56549389" z3="4.15532946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79268257" y3="-1.89566391" z3="2.81631347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73943257" y3="-1.32469802" z3="2.88184126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0762344" y3="-2.92432842" z3="2.52172949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.92047538" y3="-1.29022266" z3="1.71556111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05078029" y3="-1.81499935" z3="1.65025749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40955987" y3="-1.35924756" z3="0.72647638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70617973" y3="-0.22493231" z3="1.90875274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2517231" y3="-3.26264998" z3="7.63252632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20829506" y3="-1.1096352" z3="7.25623073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18045231" y3="-0.60821302" z3="7.31860917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19980368" y3="-2.69853346" z3="8.64945177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57641358" y3="2.8920774" z3="9.77658575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11538872" y3="3.76391227" z3="9.37745069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52975568" y3="2.91711159" z3="9.42968147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.58085533" y3="2.97882334" z3="10.88460515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22948749" y3="1.58247951" z3="9.33381379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28865975" y3="1.57128197" z3="9.66332564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24723644" y3="1.53754025" z3="8.23259522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.53409135" y3="0.32404354" z3="9.856453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.18306313" y3="-0.55940698" z3="9.75422553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32967468" y3="0.44359038" z3="10.94614586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.20036841" y3="0.012299" z3="9.18476804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52858918" y3="0.87885977" z3="8.71855271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.21662698" y3="-0.98964889" z3="9.45540619">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5215,-3.1659,11.5518;-1.4092,-2.1241,11.2074;-.8129,-3.326,12.3842;-2.5461,-3.2797,11.9501;-1.2602,-4.1403,10.4054;-1.3442,-5.1818,10.771;-.2337,-4.0135,10.0203;-2.2111,-3.9785,9.2191;-3.252,-4.1501,9.5521;-1.9537,-4.7338,8.4584;-1.1314,-2.4106,7.7764;-.2355,-.6401,6.2213;.6407,-1.3138,6.2429;.1479,.3641,6.5003;-.7704,-.5719,4.7811;-.0135,-.0784,4.1382;-1.6689,.0795,4.7571;-1.1341,-1.9368,4.1988;-1.8114,-2.4432,4.9096;-.2234,-2.5655,4.1553;-1.7927,-1.8957,2.8163;-2.7394,-1.3247,2.8818;-2.0762,-2.9243,2.5217;-.9205,-1.2902,1.7156;.0508,-1.815,1.6503;-1.4096,-1.3592,.7265;-.7062,-.2249,1.9088;-.2517,-3.2626,7.6325;-1.2083,-1.1096,7.2562;-2.1805,-.6082,7.3186;-2.1998,-2.6985,8.6495;-1.5764,2.8921,9.7766;-2.1154,3.7639,9.3775;-.5298,2.9171,9.4297;-1.5809,2.9788,10.8846;-2.2295,1.5825,9.3338;-3.2887,1.5713,9.6633;-2.2472,1.5375,8.2326;-1.5341,.324,9.8565;-2.1831,-.5594,9.7542;-1.3297,.4436,10.9461;-.2004,.0123,9.1848;.5286,.8789,8.7186;.2166,-.9896,9.4554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605418536005</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">0.011108000327 0.001667938335 0.024897601502 0.008703955211</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033394020 -0.003974237 0.000093229 0.000269638 0.000431856 0.000769562 0.001107631 0.001725963 0.002340059 0.002629946 0.002901761 0.004040258 0.005041596 0.005895475 0.006575440 0.007401619 0.007883376 0.009766195 0.010675675 0.011659587 0.013699835 0.015765274 0.021318779 0.022180285 0.026169339 0.027150956 0.028373789 0.032005049 0.032626217 0.034566293 0.036106834 0.036283919 0.043379199 0.045826025 0.046824948 0.050343335 0.051811164 0.052203903 0.053017813 0.056387243 0.057593522 0.058862274 0.062154134 0.062821570 0.066670316 0.069579400 0.072708329 0.075110629 0.076028151 0.077468710 0.078777971 0.081685023 0.084137462 0.085742519 0.088906254 0.093548584 0.100016007 0.106926068 0.108424631 0.112409088 0.113128405 0.114981124 0.119012981 0.126619878 0.130744351 0.134052593 0.138093040 0.141383277 0.144140429 0.158640586 0.161967396 0.169402008 0.174216022 0.180429932 0.186919044 0.193108389 0.195947475 0.197474146 0.212606168 0.216429507 0.225504485 0.241598192 0.250107531 0.258441359 0.275288743 0.298132580 0.306618838 0.350615161 0.402026187 0.422756820 0.459534682 0.487096149 0.534710250 0.548878656 0.597795696 0.636654488 0.672649433 0.687629312 0.744293314 0.748734886 0.756569262 0.761883238 0.773091178 0.781339500 0.803744414 0.806753353 0.815823974 0.822687845 0.839504026 0.846421809 0.853019573 0.856278550 0.863360564 0.872147946 0.884807931 0.896818844 0.903617736 0.906239174 0.919644743 0.932744368 0.941346379 0.962870492 0.967507483 1.025249492 1.558886123 1.659832678</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="-1.53883594" y3="-3.17171203" z3="11.54619309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43119701" y3="-2.12894106" z3="11.20880364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.83775361" y3="-3.33125054" z3="12.38619875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.56872309" y3="-3.29164364" z3="11.93693966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25905802" y3="-4.13882778" z3="10.40135191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34323721" y3="-5.18416692" z3="10.76280823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23155192" y3="-4.00270227" z3="10.02647198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.20425719" y3="-3.97745439" z3="9.20756705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24890174" y3="-4.15275467" z3="9.53125176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9389291" y3="-4.72998174" z3="8.44255904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1234642" y3="-2.4050125" z3="7.77382464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22599609" y3="-0.63415049" z3="6.21939671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65132816" y3="-1.30682511" z3="6.24387971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.15562303" y3="0.37142877" z3="6.49722664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.76021873" y3="-0.5706249" z3="4.77830955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.00187636" y3="-0.0827419" z3="4.13292831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65658641" y3="0.08344861" z3="4.75176955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12899745" y3="-1.93755213" z3="4.2034839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80203002" y3="-2.44003789" z3="4.92094604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21950667" y3="-2.56759291" z3="4.15642937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79786179" y3="-1.90154046" z3="2.82592859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74239457" y3="-1.32747144" z3="2.89625544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08682323" y3="-2.93076684" z3="2.53877039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93258585" y3="-1.30380605" z3="1.715375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03559465" y3="-1.83335559" z3="1.64293475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43067797" y3="-1.37343705" z3="0.73055947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71165087" y3="-0.23863842" z3="1.90384575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.24159348" y3="-3.25671976" z3="7.63317311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2011997" y3="-1.10507163" z3="7.25229796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17405961" y3="-0.60383438" z3="7.3132795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19563717" y3="-2.694688" z3="8.64521606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57984253" y3="2.89149587" z3="9.79081905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12102072" y3="3.77266305" z3="9.3885808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53893555" y3="2.92262505" z3="9.43498678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.56843108" y3="2.97417157" z3="10.89125881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.23224534" y3="1.58405198" z3="9.34378528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28606324" y3="1.56639697" z3="9.67705009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25082143" y3="1.54148682" z3="8.23948191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.53182454" y3="0.32677625" z3="9.85728911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.18127278" y3="-0.55759653" z3="9.74719469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32116424" y3="0.43810552" z3="10.94148085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19788148" y3="0.02219123" z3="9.18528999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53056091" y3="0.89140121" z3="8.7189688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22363937" y3="-0.97595656" z3="9.45021114">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5388,-3.1717,11.5462;-1.4312,-2.1289,11.2088;-.8378,-3.3313,12.3862;-2.5687,-3.2916,11.9369;-1.2591,-4.1388,10.4014;-1.3432,-5.1842,10.7628;-.2316,-4.0027,10.0265;-2.2043,-3.9775,9.2076;-3.2489,-4.1528,9.5313;-1.9389,-4.73,8.4426;-1.1235,-2.405,7.7738;-.226,-.6342,6.2194;.6513,-1.3068,6.2439;.1556,.3714,6.4972;-.7602,-.5706,4.7783;-.0019,-.0827,4.1329;-1.6566,.0834,4.7518;-1.129,-1.9376,4.2035;-1.802,-2.44,4.9209;-.2195,-2.5676,4.1564;-1.7979,-1.9015,2.8259;-2.7424,-1.3275,2.8963;-2.0868,-2.9308,2.5388;-.9326,-1.3038,1.7154;.0356,-1.8334,1.6429;-1.4307,-1.3734,.7306;-.7117,-.2386,1.9038;-.2416,-3.2567,7.6332;-1.2012,-1.1051,7.2523;-2.1741,-.6038,7.3133;-2.1956,-2.6947,8.6452;-1.5798,2.8915,9.7908;-2.121,3.7727,9.3886;-.5389,2.9226,9.435;-1.5684,2.9742,10.8913;-2.2322,1.5841,9.3438;-3.2861,1.5664,9.6771;-2.2508,1.5415,8.2395;-1.5318,.3268,9.8573;-2.1813,-.5576,9.7472;-1.3212,.4381,10.9415;-.1979,.0222,9.1853;.5306,.8914,8.719;.2236,-.976,9.4502;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605490516401</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">0.006637401864 0.001135598831 0.027674160682 0.008702759100</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033416403 -0.002545688 0.000093177 0.000275443 0.000450921 0.000807483 0.001107829 0.001728843 0.002341320 0.002633962 0.002974521 0.004179571 0.005043768 0.005928629 0.006615604 0.007414425 0.007922423 0.009902952 0.010764597 0.011704799 0.013702194 0.015765517 0.021319514 0.022195981 0.026193809 0.027176763 0.028409577 0.032009573 0.032628965 0.034568150 0.036132412 0.036292369 0.043390191 0.045858115 0.046862772 0.050468216 0.051815474 0.052234224 0.053196421 0.056599311 0.057852455 0.058956471 0.062166249 0.063033407 0.066672766 0.069609147 0.072742359 0.075128872 0.076031279 0.077469735 0.078793759 0.081706529 0.084138449 0.085836900 0.088931672 0.093560081 0.100016536 0.106932388 0.108427314 0.112412789 0.113137942 0.115036666 0.119495346 0.126624417 0.131350822 0.134592929 0.138183190 0.141391161 0.144211087 0.158916409 0.162292546 0.169417620 0.174238768 0.181005552 0.186921326 0.193124604 0.196098227 0.198085171 0.212608197 0.216435132 0.225529135 0.241595634 0.250118490 0.259322879 0.275839365 0.298193209 0.306653824 0.350624569 0.402026319 0.422833631 0.459704077 0.487096321 0.534764928 0.548894341 0.597796453 0.636658090 0.673313428 0.687701148 0.744296084 0.748734917 0.756605078 0.762670473 0.773093911 0.781339630 0.803748326 0.806829811 0.815827599 0.822935784 0.839746079 0.846603178 0.853376447 0.856775021 0.863405411 0.873148537 0.884869465 0.896827905 0.905348795 0.906595571 0.919646338 0.933078190 0.945299703 0.962890624 0.967521925 1.025325649 1.558894465 1.661071022</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="-1.5571355" y3="-3.17743534" z3="11.5404323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.45025296" y3="-2.13181214" z3="11.20867883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.86542777" y3="-3.33785548" z3="12.38662884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.58915337" y3="-3.30422508" z3="11.91745029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26258446" y3="-4.13895622" z3="10.39424535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34110665" y3="-5.18500496" z3="10.75100805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23284075" y3="-3.99557693" z3="10.02945965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19452969" y3="-3.97913663" z3="9.19445655">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24098317" y3="-4.16032111" z3="9.510005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91988776" y3="-4.72908631" z3="8.43140319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11242187" y3="-2.39817271" z3="7.77140616">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21859195" y3="-0.62628607" z3="6.21869313">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.00338684" y3="-0.0846767" z3="4.12929393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64966573" y3="0.08721908" z3="4.75009243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12695581" y3="-1.93733016" z3="4.20999608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7963919" y3="-2.43651788" z3="4.93308047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21829987" y3="-2.5683897" z3="4.16013005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80428344" y3="-1.90623397" z3="2.8364214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74616889" y3="-1.32826389" z3="2.9097984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0991046" y3="-2.93604409" z3="2.55692453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0200476" y3="-1.85385061" z3="1.63908742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45072587" y3="-1.39041074" z3="0.73637201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71614414" y3="-0.2538952" z3="1.89744004">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2264932" y3="-3.24492375" z3="7.63260504">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16571044" y3="-0.59827586" z3="7.31247171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18684177" y3="-2.69515806" z3="8.63436528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57846774" y3="2.89445128" z3="9.79524548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12419408" y3="3.77141119" z3="9.40256616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53692457" y3="2.9307599" z3="9.43974103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.57301513" y3="2.97137183" z3="10.90294738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.23043785" y3="1.58743738" z3="9.34339222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28817111" y3="1.57057528" z3="9.67599439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24779765" y3="1.54936132" z3="8.23849237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.52806708" y3="0.32931295" z3="9.85684676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16969231" y3="-0.55638532" z3="9.74936396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.32764216" y3="0.44289261" z3="10.94994639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1903586" y3="0.02689741" z3="9.18525445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53488605" y3="0.89784029" z3="8.72095935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22962427" y3="-0.9764965" z3="9.45405674">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5571,-3.1774,11.5404;-1.4503,-2.1318,11.2087;-.8654,-3.3379,12.3866;-2.5892,-3.3042,11.9175;-1.2626,-4.139,10.3942;-1.3411,-5.185,10.751;-.2328,-3.9956,10.0295;-2.1945,-3.9791,9.1945;-3.241,-4.1603,9.51;-1.9199,-4.7291,8.4314;-1.1124,-2.3982,7.7714;-.2186,-.6263,6.2187;.6604,-1.2967,6.2444;.1602,.381,6.4932;-.7545,-.5684,4.7781;.0034,-.0847,4.1293;-1.6497,.0872,4.7501;-1.127,-1.9373,4.21;-1.7964,-2.4365,4.9331;-.2183,-2.5684,4.1601;-1.8043,-1.9062,2.8364;-2.7462,-1.3283,2.9098;-2.0991,-2.936,2.5569;-.9444,-1.3185,1.7166;.02,-1.8539,1.6391;-1.4507,-1.3904,.7364;-.7161,-.2539,1.8974;-.2265,-3.2449,7.6326;-1.1915,-1.0968,7.2533;-2.1657,-.5983,7.3125;-2.1868,-2.6952,8.6344;-1.5785,2.8945,9.7952;-2.1242,3.7714,9.4026;-.5369,2.9308,9.4397;-1.573,2.9714,10.9029;-2.2304,1.5874,9.3434;-3.2882,1.5706,9.676;-2.2478,1.5494,8.2385;-1.5281,.3293,9.8568;-2.1697,-.5564,9.7494;-1.3276,.4429,10.9499;-.1904,.0269,9.1853;.5349,.8978,8.721;.2296,-.9765,9.4541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605517729124</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">0.005008698223 0.001075576056 0.024147726682 0.008703480677</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033451850 -0.002567611 0.000122219 0.000276803 0.000489178 0.000809597 0.001107841 0.001731091 0.002346670 0.002634148 0.003068666 0.004319660 0.005046372 0.005984119 0.006691729 0.007472412 0.007993038 0.009956399 0.011000688 0.011790344 0.013734709 0.015769205 0.021320384 0.022201296 0.026217069 0.027186130 0.028502983 0.032010079 0.032629507 0.034568411 0.036136726 0.036299795 0.043408862 0.045906378 0.046951360 0.050664652 0.051824656 0.052270395 0.053374979 0.056664657 0.058371047 0.059409929 0.062177547 0.063303914 0.066681453 0.069662320 0.072859991 0.075163135 0.076033587 0.077472186 0.078812991 0.081719504 0.084138624 0.085849598 0.088973996 0.093560646 0.100017111 0.106941433 0.108429255 0.112412812 0.113139252 0.115043672 0.120272809 0.126729937 0.131497339 0.134725470 0.138196699 0.141403265 0.144258223 0.158956178 0.162340090 0.169432374 0.174238943 0.181030486 0.186979188 0.193342952 0.196231012 0.198623659 0.212608925 0.216468369 0.225567081 0.241604009 0.250121298 0.260636414 0.277056167 0.298246461 0.306729734 0.350637576 0.402026263 0.422910738 0.459736059 0.487105741 0.534764376 0.548894799 0.597797384 0.636663662 0.673650923 0.687931699 0.744296111 0.748737519 0.756826485 0.763207807 0.773094559 0.781341392 0.803749181 0.806834368 0.815827613 0.823386642 0.839835820 0.846627158 0.853374155 0.856788671 0.863412645 0.874066549 0.885396022 0.896863022 0.905989942 0.908081267 0.919648005 0.933228569 0.946815735 0.962894227 0.967527893 1.025366767 1.558895956 1.662085541</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="-1.57505214" y3="-3.18329292" z3="11.53807516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.47263445" y3="-2.13773514" z3="11.2084237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.88723035" y3="-3.33982323" z3="12.38937957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60856135" y3="-3.3200098" z3="11.90836475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26467614" y3="-4.13859442" z3="10.38850204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33887486" y3="-5.18650939" z3="10.74070892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23265891" y3="-3.98650533" z3="10.02941763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19104106" y3="-3.98008558" z3="9.1809714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23794991" y3="-4.16889025" z3="9.48585728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90537762" y3="-4.72509022" z3="8.41766059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1041307" y3="-2.39171383" z3="7.76858312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21337785" y3="-0.61744996" z3="6.21710956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66833387" y3="-1.28383303" z3="6.24541218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.16078407" y3="0.3921399" z3="6.48936491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.74865385" y3="-0.56593953" z3="4.77543218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.01006478" y3="-0.08633454" z3="4.12400751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64319051" y3="0.09037347" z3="4.74414629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12361662" y3="-1.93726733" z3="4.2152044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78998537" y3="-2.43256976" z3="4.94368967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2154876" y3="-2.56881255" z3="4.16429437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8080882" y3="-1.91272776" z3="2.84520635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74758781" y3="-1.33118821" z3="2.92037231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.1080283" y3="-2.9432372" z3="2.5740651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.95251655" y3="-1.33506215" z3="1.71676884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00864103" y3="-1.87575635" z3="1.63585384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.46555087" y3="-1.40943554" z3="0.74005288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71756906" y3="-0.2704753" z3="1.89100988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21376806" y3="-3.23524288" z3="7.63402933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18671503" y3="-1.09064139" z3="7.25076377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16313082" y3="-0.596422" z3="7.30713578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18361914" y3="-2.69399112" z3="8.62553916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57919213" y3="2.89813599" z3="9.80570898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12805304" y3="3.77771725" z3="9.41876245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5399667" y3="2.93606396" z3="9.44271984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.56107812" y3="2.97153604" z3="10.90780165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22745616" y3="1.59010601" z3="9.35457759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28029612" y3="1.56824877" z3="9.69111495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25104665" y3="1.55356154" z3="8.25206155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.52369771" y3="0.33032892" z3="9.86018478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.17311944" y3="-0.5553096" z3="9.74212018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31469045" y3="0.43407825" z3="10.9445915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1894739" y3="0.03571864" z3="9.18650856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53297166" y3="0.91101524" z3="8.7242549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.23798637" y3="-0.95969034" z3="9.44656342">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5751,-3.1833,11.5381;-1.4726,-2.1377,11.2084;-.8872,-3.3398,12.3894;-2.6086,-3.32,11.9084;-1.2647,-4.1386,10.3885;-1.3389,-5.1865,10.7407;-.2327,-3.9865,10.0294;-2.191,-3.9801,9.181;-3.2379,-4.1689,9.4859;-1.9054,-4.7251,8.4177;-1.1041,-2.3917,7.7686;-.2134,-.6174,6.2171;.6683,-1.2838,6.2454;.1608,.3921,6.4894;-.7487,-.5659,4.7754;.0101,-.0863,4.124;-1.6432,.0904,4.7441;-1.1236,-1.9373,4.2152;-1.79,-2.4326,4.9437;-.2155,-2.5688,4.1643;-1.8081,-1.9127,2.8452;-2.7476,-1.3312,2.9204;-2.108,-2.9432,2.5741;-.9525,-1.3351,1.7168;.0086,-1.8758,1.6359;-1.4656,-1.4094,.7401;-.7176,-.2705,1.891;-.2138,-3.2352,7.634;-1.1867,-1.0906,7.2508;-2.1631,-.5964,7.3071;-2.1836,-2.694,8.6255;-1.5792,2.8981,9.8057;-2.1281,3.7777,9.4188;-.54,2.9361,9.4427;-1.5611,2.9715,10.9078;-2.2275,1.5901,9.3546;-3.2803,1.5682,9.6911;-2.251,1.5536,8.2521;-1.5237,.3303,9.8602;-2.1731,-.5553,9.7421;-1.3147,.4341,10.9446;-.1895,.0357,9.1865;.533,.911,8.7243;.238,-.9597,9.4466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605537495461</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">0.005629191380 0.001044067787 0.028163363660 0.008703801803</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033432305 -0.002350926 0.000121545 0.000276626 0.000490929 0.000815440 0.001108079 0.001733007 0.002367109 0.002669846 0.003151533 0.004391097 0.005046051 0.005986425 0.006717641 0.007547068 0.008096649 0.009956049 0.011098658 0.011911668 0.013802377 0.015790611 0.021323510 0.022213410 0.026235126 0.027316182 0.028589984 0.032010943 0.032629637 0.034571528 0.036136710 0.036317640 0.043432377 0.045938282 0.047019547 0.050837398 0.051840382 0.052279438 0.053487046 0.056663311 0.058523784 0.060426740 0.062196058 0.063616353 0.066679415 0.069701921 0.073051095 0.075200818 0.076035405 0.077497908 0.078843748 0.081734058 0.084146443 0.085857738 0.089018565 0.093601311 0.100017318 0.106951217 0.108452721 0.112412966 0.113140046 0.115043578 0.121137959 0.127051653 0.131515812 0.134737462 0.138205762 0.141415902 0.144273234 0.158956693 0.162347563 0.169492881 0.174255628 0.181032400 0.187039628 0.193888893 0.196332117 0.198901694 0.212608161 0.216566124 0.225640899 0.241627551 0.250132739 0.261942949 0.278199844 0.298305490 0.306797455 0.350649445 0.402074289 0.422920177 0.459737196 0.487113903 0.534885326 0.548917945 0.597803975 0.636697143 0.673665299 0.688317929 0.744296683 0.748745937 0.757839087 0.763782868 0.773095707 0.781343146 0.803749400 0.806900867 0.815829526 0.823738108 0.839835917 0.846641533 0.853406475 0.856903495 0.863415898 0.874659881 0.886982328 0.896878992 0.906065206 0.910542687 0.919683740 0.933307357 0.947400681 0.962909414 0.967553903 1.025418145 1.558914019 1.662322183</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="-1.59309599" y3="-3.19082198" z3="11.53206508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.4930001" y3="-2.14050702" z3="11.21251352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.91539371" y3="-3.35116616" z3="12.39031289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6321858" y3="-3.33211525" z3="11.88943679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26522964" y3="-4.13800475" z3="10.38376032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33780546" y3="-5.18943162" z3="10.72905772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23107236" y3="-3.97827607" z3="10.03751439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1820575" y3="-3.97794854" z3="9.16900172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23248303" y3="-4.17131591" z3="9.46593338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88745531" y3="-4.71865519" z3="8.40372218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09621621" y3="-2.38275913" z3="7.7658729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20948939" y3="-0.60722649" z3="6.21369787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67512549" y3="-1.26996323" z3="6.24363902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.16046751" y3="0.40484416" z3="6.48269526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.74686416" y3="-0.56329091" z3="4.77290974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.00998581" y3="-0.08672933" z3="4.11761791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64177545" y3="0.09234309" z3="4.74010936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12230664" y3="-1.93767429" z3="4.22031568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78568808" y3="-2.43001759" z3="4.95348237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21392407" y3="-2.56884525" z3="4.16904615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81239249" y3="-1.92034718" z3="2.85314978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75034981" y3="-1.33634711" z3="2.92894866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11575527" y3="-2.95194228" z3="2.58993892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96063818" y3="-1.35173861" z3="1.71719099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00222127" y3="-1.89698371" z3="1.63351497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47923219" y3="-1.42869847" z3="0.74355954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72038978" y3="-0.287239" z3="1.8850086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20231383" y3="-3.22312867" z3="7.63293737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18021077" y3="-1.08135445" z3="7.24890173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15807573" y3="-0.58867204" z3="7.30466241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17698543" y3="-2.68933113" z3="8.61972133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57725869" y3="2.89824875" z3="9.8165205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13076141" y3="3.77614929" z3="9.43333217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53948398" y3="2.94311021" z3="9.45276777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5625896" y3="2.96738781" z3="10.92324802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22625443" y3="1.5912243" z3="9.35944583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.28199235" y3="1.56789446" z3="9.69543161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24743083" y3="1.55940269" z3="8.25445231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.51796447" y3="0.33381978" z3="9.85927585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15495274" y3="-0.55384786" z3="9.74432505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.31471423" y3="0.43741638" z3="10.95144679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18071817" y3="0.04281204" z3="9.18397062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54010647" y3="0.91940455" z3="8.72171222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2446815" y3="-0.96029094" z3="9.44620557">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5931,-3.1908,11.5321;-1.493,-2.1405,11.2125;-.9154,-3.3512,12.3903;-2.6322,-3.3321,11.8894;-1.2652,-4.138,10.3838;-1.3378,-5.1894,10.7291;-.2311,-3.9783,10.0375;-2.1821,-3.9779,9.169;-3.2325,-4.1713,9.4659;-1.8875,-4.7187,8.4037;-1.0962,-2.3828,7.7659;-.2095,-.6072,6.2137;.6751,-1.27,6.2436;.1605,.4048,6.4827;-.7469,-.5633,4.7729;.01,-.0867,4.1176;-1.6418,.0923,4.7401;-1.1223,-1.9377,4.2203;-1.7857,-2.43,4.9535;-.2139,-2.5688,4.169;-1.8124,-1.9203,2.8531;-2.7503,-1.3363,2.9289;-2.1158,-2.9519,2.5899;-.9606,-1.3517,1.7172;-.0022,-1.897,1.6335;-1.4792,-1.4287,.7436;-.7204,-.2872,1.885;-.2023,-3.2231,7.6329;-1.1802,-1.0814,7.2489;-2.1581,-.5887,7.3047;-2.177,-2.6893,8.6197;-1.5773,2.8982,9.8165;-2.1308,3.7761,9.4333;-.5395,2.9431,9.4528;-1.5626,2.9674,10.9232;-2.2263,1.5912,9.3594;-3.282,1.5679,9.6954;-2.2474,1.5594,8.2545;-1.518,.3338,9.8593;-2.155,-.5538,9.7443;-1.3147,.4374,10.9514;-.1807,.0428,9.184;.5401,.9194,8.7217;.2447,-.9603,9.4462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605561588520</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">0.005068640440 0.000936265253 0.024338888523 0.008703940628</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033426737 -0.001877013 0.000155253 0.000276622 0.000495302 0.000814670 0.001108558 0.001731905 0.002378553 0.002698354 0.003164173 0.004382411 0.005049186 0.005989429 0.006720276 0.007578690 0.008140693 0.009985628 0.011087946 0.011904005 0.013838203 0.015817379 0.021320899 0.022209004 0.026241646 0.027519641 0.028668358 0.032015874 0.032630409 0.034579587 0.036152740 0.036331535 0.043444352 0.045945118 0.047057993 0.050901720 0.051854816 0.052280371 0.053508574 0.056666385 0.058565586 0.061244533 0.062248983 0.063723824 0.066679427 0.069701304 0.073167447 0.075198320 0.076045043 0.077516502 0.078881578 0.081752662 0.084149867 0.085871361 0.089056018 0.093674718 0.100018187 0.106956025 0.108491582 0.112413207 0.113145481 0.115043997 0.121847399 0.127593248 0.131525552 0.134738767 0.138206104 0.141431593 0.144275575 0.158968944 0.162348833 0.169593013 0.174259069 0.181041372 0.187044573 0.194767570 0.196538068 0.198903583 0.212608424 0.216740670 0.225715209 0.241643621 0.250131340 0.262972768 0.278649151 0.298323887 0.306918871 0.350669492 0.402077452 0.422926642 0.459829543 0.487131465 0.535209859 0.548977421 0.597806655 0.636731036 0.673682265 0.688536880 0.744297319 0.748763603 0.759323784 0.764342128 0.773104963 0.781349109 0.803750048 0.806900961 0.815852493 0.823876422 0.839891423 0.846745939 0.853457764 0.856977018 0.863415943 0.874871359 0.888191297 0.896931041 0.906143063 0.912731914 0.919705971 0.933409565 0.947637682 0.962914621 0.967556197 1.025426866 1.559006294 1.662352903</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="-1.61201456" y3="-3.19679844" z3="11.52898884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51648152" y3="-2.14618623" z3="11.21237148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.93936719" y3="-3.35423816" z3="12.39136887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6497099" y3="-3.35022373" z3="11.87634758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26934071" y3="-4.13685275" z3="10.37661531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33435905" y3="-5.18819395" z3="10.7183955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23356813" y3="-3.96819604" z3="10.03738545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17400231" y3="-3.97964471" z3="9.15619012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22357178" y3="-4.182111" z3="9.44159449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86805673" y3="-4.71558489" z3="8.39231919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08836124" y3="-2.3749012" z3="7.76268824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.20940727" y3="-0.59579271" z3="6.21240099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67866487" y3="-1.25382692" z3="6.24373084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.15536283" y3="0.41914634" z3="6.47748734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.74836632" y3="-0.55949523" z3="4.77123542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.00740751" y3="-0.08477829" z3="4.11282855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64430124" y3="0.09470632" z3="4.73606438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12312794" y3="-1.93728303" z3="4.22604575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78490612" y3="-2.42631545" z3="4.96273684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21443736" y3="-2.5681084" z3="4.17688749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81579771" y3="-1.92799103" z3="2.86006921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75219685" y3="-1.341364" z3="2.93350407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12208508" y3="-2.9608103" z3="2.6048935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96528867" y3="-1.37010322" z3="1.71819121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00937247" y3="-1.91953963" z3="1.63549264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.48707569" y3="-1.45190105" z3="0.74699314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72049571" y3="-0.30565326" z3="1.87768038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19000179" y3="-3.20999052" z3="7.6308586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17743234" y3="-1.07284631" z3="7.24912429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15709449" y3="-0.58469549" z3="7.30490811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17068606" y3="-2.68968303" z3="8.61022553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57578478" y3="2.90142259" z3="9.82803832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12966184" y3="3.78226066" z3="9.45058161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53570091" y3="2.94851001" z3="9.46466219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.55607418" y3="2.96266676" z3="10.93192929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.22061952" y3="1.59617538" z3="9.36362785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.27481529" y3="1.56825292" z3="9.69821627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24029631" y3="1.56837983" z3="8.25889477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.51197075" y3="0.33386539" z3="9.86435475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1575151" y3="-0.55301348" z3="9.743293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.30560133" y3="0.43360252" z3="10.95213483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17630864" y3="0.04691277" z3="9.18599135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53954622" y3="0.9279238" z3="8.72614229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25591169" y3="-0.94831554" z3="9.43888298">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.612,-3.1968,11.529;-1.5165,-2.1462,11.2124;-.9394,-3.3542,12.3914;-2.6497,-3.3502,11.8763;-1.2693,-4.1369,10.3766;-1.3344,-5.1882,10.7184;-.2336,-3.9682,10.0374;-2.174,-3.9796,9.1562;-3.2236,-4.1821,9.4416;-1.8681,-4.7156,8.3923;-1.0884,-2.3749,7.7627;-.2094,-.5958,6.2124;.6787,-1.2538,6.2437;.1554,.4191,6.4775;-.7484,-.5595,4.7712;.0074,-.0848,4.1128;-1.6443,.0947,4.7361;-1.1231,-1.9373,4.226;-1.7849,-2.4263,4.9627;-.2144,-2.5681,4.1769;-1.8158,-1.928,2.8601;-2.7522,-1.3414,2.9335;-2.1221,-2.9608,2.6049;-.9653,-1.3701,1.7182;-.0094,-1.9195,1.6355;-1.4871,-1.4519,.747;-.7205,-.3057,1.8777;-.19,-3.21,7.6309;-1.1774,-1.0728,7.2491;-2.1571,-.5847,7.3049;-2.1707,-2.6897,8.6102;-1.5758,2.9014,9.828;-2.1297,3.7823,9.4506;-.5357,2.9485,9.4647;-1.5561,2.9627,10.9319;-2.2206,1.5962,9.3636;-3.2748,1.5683,9.6982;-2.2403,1.5684,8.2589;-1.512,.3339,9.8644;-2.1575,-.553,9.7433;-1.3056,.4336,10.9521;-.1763,.0469,9.186;.5395,.9279,8.7261;.2559,-.9483,9.4389;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605572426164</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">0.004985650765 0.000952991385 0.024009784398 0.008703974212</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033457521 -0.002289197 0.000157798 0.000276559 0.000521793 0.000831557 0.001108593 0.001733068 0.002384813 0.002751003 0.003163714 0.004535400 0.005050043 0.006017851 0.006745235 0.007575614 0.008139409 0.010068408 0.011323359 0.011902913 0.013841415 0.015837985 0.021334502 0.022220527 0.026242322 0.027714342 0.028791058 0.032025745 0.032635323 0.034586343 0.036176129 0.036388694 0.043453467 0.045946264 0.047062672 0.050911497 0.051884773 0.052285095 0.053508348 0.056668868 0.058564338 0.061677603 0.062345540 0.063717517 0.066698294 0.069712119 0.073206133 0.075208854 0.076062890 0.077553221 0.078906064 0.081771304 0.084154311 0.085874396 0.089078624 0.093859281 0.100018043 0.106966421 0.108561192 0.112413634 0.113165723 0.115070862 0.122489135 0.128211080 0.131555368 0.134739565 0.138207617 0.141533046 0.144281069 0.158985117 0.162353001 0.169694308 0.174264442 0.181160170 0.187046681 0.195101148 0.196640919 0.198961877 0.212618120 0.217080139 0.225918231 0.241785712 0.250145579 0.263589884 0.278658215 0.298419137 0.306973741 0.350714403 0.402127429 0.422946535 0.459871746 0.487136537 0.535731427 0.549085968 0.597810308 0.636767559 0.673940217 0.688617359 0.744298043 0.748772535 0.760898462 0.765830891 0.773116419 0.781353687 0.803752197 0.806902053 0.815881227 0.824068917 0.840092842 0.846797430 0.853459431 0.857018003 0.863427309 0.874918949 0.888542153 0.896932031 0.906142907 0.914372113 0.919756641 0.933444217 0.947742383 0.962924323 0.967559076 1.025427032 1.559044473 1.662378251</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="-1.62908121" y3="-3.20431725" z3="11.52576737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54049131" y3="-2.15169046" z3="11.21460171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96099358" y3="-3.35972478" z3="12.39298131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67073081" y3="-3.36584146" z3="11.86833469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26919612" y3="-4.13654573" z3="10.37317399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33372125" y3="-5.1921345" z3="10.70757581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23162547" y3="-3.95991225" z3="10.04630573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16893659" y3="-3.97691865" z3="9.14452388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22264168" y3="-4.18332247" z3="9.42436172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85430323" y3="-4.70871616" z3="8.3782997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08428531" y3="-2.36592512" z3="7.75794076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1234514" y3="-1.93788702" z3="4.22938537">
                           <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="-0.2137805" y3="-2.56747708" z3="4.18421041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.8164594" y3="-1.93769266" z3="2.8636052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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="a26" x3="-1.48849581" y3="-1.47368468" z3="0.74699745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.7187293" y3="-0.3228414" z3="1.87171622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18390956" y3="-3.19968856" z3="7.62470164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17621422" y3="-1.06343191" z3="7.24547997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15737631" y3="-0.57780183" z3="7.30297222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16679727" y3="-2.68362414" z3="8.60622594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57176609" y3="2.90274134" z3="9.84029981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13178884" y3="3.78015485" z3="9.46809398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5394568" y3="2.95618473" z3="9.46991605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.55317458" y3="2.96538918" z3="10.94736942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21479183" y3="1.59493949" z3="9.37880622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26893254" y3="1.56661919" z3="9.71804987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24308425" y3="1.57057162" z3="8.277256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.5022361" y3="0.33720487" z3="9.86388783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13978759" y3="-0.55139063" z3="9.74287953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.29204351" y3="0.43225107" z3="10.95278419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16931026" y3="0.05659251" z3="9.1803618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54621211" y3="0.93888919" z3="8.71984571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.26085854" y3="-0.94761292" z3="9.43363328">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6291,-3.2043,11.5258;-1.5405,-2.1517,11.2146;-.961,-3.3597,12.393;-2.6707,-3.3658,11.8683;-1.2692,-4.1365,10.3732;-1.3337,-5.1921,10.7076;-.2316,-3.9599,10.0463;-2.1689,-3.9769,9.1445;-3.2226,-4.1833,9.4244;-1.8543,-4.7087,8.3783;-1.0843,-2.3659,7.7579;-.2113,-.584,6.2072;.6809,-1.2361,6.2407;.1472,.4339,6.4685;-.7512,-.5565,4.7665;.0028,-.0836,4.105;-1.6488,.0953,4.7289;-1.1235,-1.9379,4.2294;-1.7846,-2.4235,4.9689;-.2138,-2.5675,4.1842;-1.8165,-1.9377,2.8636;-2.7525,-1.35,2.9334;-2.1235,-2.9719,2.6157;-.9658,-1.3879,1.7177;-.0111,-1.9397,1.6374;-1.4885,-1.4737,.747;-.7187,-.3228,1.8717;-.1839,-3.1997,7.6247;-1.1762,-1.0634,7.2455;-2.1574,-.5778,7.303;-2.1668,-2.6836,8.6062;-1.5718,2.9027,9.8403;-2.1318,3.7802,9.4681;-.5395,2.9562,9.4699;-1.5532,2.9654,10.9474;-2.2148,1.5949,9.3788;-3.2689,1.5666,9.718;-2.2431,1.5706,8.2773;-1.5022,.3372,9.8639;-2.1398,-.5514,9.7429;-1.292,.4323,10.9528;-.1693,.0566,9.1804;.5462,.9389,8.7198;.2609,-.9476,9.4336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605559696502</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">0.006456993128 0.001166691963 0.025856565678 0.008702619298</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033556914 -0.003431519 0.000159912 0.000277482 0.000525457 0.000831672 0.001110951 0.001739039 0.002387330 0.002744646 0.003190139 0.004724233 0.005051908 0.006060946 0.006840909 0.007631437 0.008165467 0.010078681 0.011801433 0.011996952 0.013854236 0.015840567 0.021511406 0.022387510 0.026245565 0.027756230 0.029027041 0.032040820 0.032659401 0.034594012 0.036186108 0.036503490 0.043461797 0.045946520 0.047062765 0.050913215 0.051890270 0.052290128 0.053511120 0.056710597 0.058565060 0.061844380 0.062484867 0.063908929 0.066718962 0.069782673 0.073208030 0.075243174 0.076082305 0.077556749 0.078914775 0.081844210 0.084154655 0.085882594 0.089102473 0.094091976 0.100018529 0.106990363 0.108599147 0.112415938 0.113184639 0.115329881 0.123487816 0.128872157 0.131883337 0.134777328 0.138208020 0.141976923 0.144288863 0.159020690 0.162353387 0.169737176 0.174268884 0.181586239 0.187057905 0.195140154 0.196639095 0.199167022 0.212618741 0.217635899 0.226448469 0.242268816 0.250228963 0.264098994 0.278720811 0.298713564 0.307027346 0.350784884 0.402147443 0.422966332 0.459947026 0.487151523 0.536429523 0.549203169 0.597817454 0.636798426 0.674268407 0.688629114 0.744298767 0.748783534 0.761479256 0.768851635 0.773152631 0.781356473 0.803759793 0.807235990 0.815944432 0.825020376 0.840517373 0.846858544 0.853658854 0.857305227 0.863447768 0.874922171 0.888538603 0.896947829 0.906171270 0.915562053 0.919771770 0.933517101 0.947753043 0.962931147 0.967602610 1.025427312 1.559195570 1.662400194</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="-1.64649889" y3="-3.21109406" z3="11.52465728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56072403" y3="-2.15400038" z3="11.22239388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.98685014" y3="-3.37034409" z3="12.39665546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68920256" y3="-3.38095983" z3="11.85153677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2724812" y3="-4.13443035" z3="10.36974009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32959467" y3="-5.19037104" z3="10.69899878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23210797" y3="-3.95062932" z3="10.05026556">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16109243" y3="-3.97446443" z3="9.13600553">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21226545" y3="-4.18989749" z3="9.40207119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.83443572" y3="-4.69811165" z3="8.36995685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.0805977" y3="-2.35764667" z3="7.75385275">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-0.21438277" y3="-0.57206086" z3="6.20376067">
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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="a15" x3="-0.75843264" y3="-0.55322562" z3="4.76427782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.00805511" y3="-0.08043428" z3="4.09878333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65863003" y3="0.09485201" z3="4.72593533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12675022" y3="-1.93836979" z3="4.23367804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78780104" y3="-2.42173849" z3="4.974589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21571012" y3="-2.56640041" z3="4.19310246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81797876" y3="-1.94690372" z3="2.86703833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75458404" y3="-1.35939952" z3="2.93198267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.01198865" y3="-1.95708133" z3="1.64198249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.48855339" y3="-1.49514088" z3="0.74839134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71893791" y3="-0.33850066" z3="1.86647475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17981892" y3="-3.18955641" z3="7.61595424">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17371867" y3="-1.05338689" z3="7.24650008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1551079" y3="-0.5682638" z3="7.30685529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1611324" y3="-2.6793006" z3="8.60235832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.57162769" y3="2.90333566" z3="9.85367013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12950939" y3="3.78462783" z3="9.48182075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52773976" y3="2.95422868" z3="9.49029632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54931657" y3="2.95687014" z3="10.95719281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21332004" y3="1.59868777" z3="9.38089388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26537361" y3="1.56265229" z3="9.71785028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23004424" y3="1.57798963" z3="8.2723054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49526053" y3="0.33686744" z3="9.86993157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13379454" y3="-0.55182608" z3="9.74931177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.28332604" y3="0.43135023" z3="10.95897514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16289233" y3="0.05836516" z3="9.17935017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54514087" y3="0.94510741" z3="8.71840702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27606567" y3="-0.93525788" z3="9.42346713">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6465,-3.2111,11.5247;-1.5607,-2.154,11.2224;-.9869,-3.3703,12.3967;-2.6892,-3.381,11.8515;-1.2725,-4.1344,10.3697;-1.3296,-5.1904,10.699;-.2321,-3.9506,10.0503;-2.1611,-3.9745,9.136;-3.2123,-4.1899,9.4021;-1.8344,-4.6981,8.37;-1.0806,-2.3576,7.7539;-.2144,-.5721,6.2038;.6818,-1.2187,6.2366;.1386,.449,6.4607;-.7584,-.5532,4.7643;-.0081,-.0804,4.0988;-1.6586,.0949,4.7259;-1.1268,-1.9384,4.2337;-1.7878,-2.4217,4.9746;-.2157,-2.5664,4.1931;-1.818,-1.9469,2.867;-2.7546,-1.3594,2.932;-2.1239,-2.9829,2.6252;-.9664,-1.4041,1.7187;-.012,-1.9571,1.642;-1.4886,-1.4951,.7484;-.7189,-.3385,1.8665;-.1798,-3.1896,7.616;-1.1737,-1.0534,7.2465;-2.1551,-.5683,7.3069;-2.1611,-2.6793,8.6024;-1.5716,2.9033,9.8537;-2.1295,3.7846,9.4818;-.5277,2.9542,9.4903;-1.5493,2.9569,10.9572;-2.2133,1.5987,9.3809;-3.2654,1.5627,9.7179;-2.23,1.578,8.2723;-1.4953,.3369,9.8699;-2.1338,-.5518,9.7493;-1.2833,.4314,10.959;-.1629,.0584,9.1794;.5451,.9451,8.7184;.2761,-.9353,9.4235;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605549797829</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">0.007433273512 0.001439154646 0.024502190572 0.008702745058</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033679409 -0.004341265 0.000172451 0.000280087 0.000529865 0.000839105 0.001111773 0.001737906 0.002396234 0.002793529 0.003217914 0.004742211 0.005053145 0.006073208 0.006907610 0.007680517 0.008238725 0.010087851 0.011856777 0.012192320 0.013920887 0.015851600 0.021722211 0.022794996 0.026246579 0.027754866 0.029286446 0.032058910 0.032714366 0.034593664 0.036185552 0.036609580 0.043500381 0.045946519 0.047066382 0.050940976 0.051892394 0.052290525 0.053511260 0.056767900 0.058574198 0.061830437 0.062522913 0.064158573 0.066735579 0.069835449 0.073214409 0.075240680 0.076082261 0.077559128 0.078931561 0.081930811 0.084162192 0.085898686 0.089114890 0.094299078 0.100021839 0.107012086 0.108603965 0.112419010 0.113202685 0.116189097 0.124798176 0.129355056 0.133034893 0.135076301 0.138216906 0.142770857 0.144295752 0.159056391 0.162355419 0.169736930 0.174274800 0.181945774 0.187056790 0.195310124 0.196885034 0.199335468 0.212624334 0.218247660 0.227216363 0.243251020 0.250388443 0.264540970 0.278766561 0.298848933 0.307027501 0.350802735 0.402296721 0.422966902 0.459953218 0.487169154 0.536833260 0.549245332 0.597825928 0.636838876 0.674675094 0.688629659 0.744299474 0.748784548 0.761522635 0.772145050 0.773287952 0.781359079 0.803785956 0.807935254 0.815994883 0.828715828 0.841002278 0.847549132 0.854350333 0.858461767 0.863551711 0.875033553 0.888784838 0.896947985 0.906170962 0.916281306 0.919786146 0.933525414 0.947789043 0.962938403 0.967607997 1.025429593 1.559195384 1.662420062</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="-1.66307542" y3="-3.21607342" z3="11.52231194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58483461" y3="-2.15876698" z3="11.22425117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.00662954" y3="-3.37222397" z3="12.39783158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70633918" y3="-3.39689218" z3="11.84545532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27338822" y3="-4.13098562" z3="10.36472602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32784654" y3="-5.18993589" z3="10.68901891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23393849" y3="-3.93713754" z3="10.05628734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15331511" y3="-3.97389835" z3="9.12544886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20809456" y3="-4.19532592" z3="9.38874114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.81869161" y3="-4.69568135" z3="8.35841378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.07716631" y3="-2.34918298" z3="7.74955949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2201269" y3="-0.56039388" z3="6.19916385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.68001431" y3="-1.20189895" z3="6.23413762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.12746035" y3="0.46353394" z3="6.45240718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.765296" y3="-0.5495572" z3="4.75962642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.01684562" y3="-0.07654905" z3="4.09158134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66817855" y3="0.09481654" z3="4.71908937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12903503" y3="-1.93868344" z3="4.23632378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79016605" y3="-2.41925529" z3="4.97886479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21642313" y3="-2.5647694" z3="4.20144584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81769622" y3="-1.95717881" z3="2.8685381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75519338" y3="-1.37045416" z3="2.92761056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12170914" y3="-2.99516852" z3="2.63305092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96459612" y3="-1.42130739" z3="1.71830667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00947492" y3="-1.97381607" z3="1.64741774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.48472301" y3="-1.51964307" z3="0.74781275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71849221" y3="-0.35460832" z3="1.85916638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.172831" y3="-3.17682459" z3="7.61308938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1764571" y3="-1.04492676" z3="7.24342954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.15883458" y3="-0.56322109" z3="7.30764639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15694397" y3="-2.67802132" z3="8.59492293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56179973" y3="2.90287364" z3="9.86856847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12321405" y3="3.78345131" z3="9.50353399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53251066" y3="2.9668289" z3="9.49966558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54468086" y3="2.95286816" z3="10.97649508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20179515" y3="1.59948711" z3="9.39077755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25916413" y3="1.56444177" z3="9.72687995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23239883" y3="1.58778565" z3="8.29149356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48585645" y3="0.3373371" z3="9.86923909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12751086" y3="-0.55111451" z3="9.74560176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26926967" y3="0.42632617" z3="10.95680243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15548581" y3="0.06580217" z3="9.17490618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55274067" y3="0.95423808" z3="8.71539714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28145165" y3="-0.93690722" z3="9.41733497">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6631,-3.2161,11.5223;-1.5848,-2.1588,11.2243;-1.0066,-3.3722,12.3978;-2.7063,-3.3969,11.8455;-1.2734,-4.131,10.3647;-1.3278,-5.1899,10.689;-.2339,-3.9371,10.0563;-2.1533,-3.9739,9.1254;-3.2081,-4.1953,9.3887;-1.8187,-4.6957,8.3584;-1.0772,-2.3492,7.7496;-.2201,-.5604,6.1992;.68,-1.2019,6.2341;.1275,.4635,6.4524;-.7653,-.5496,4.7596;-.0168,-.0765,4.0916;-1.6682,.0948,4.7191;-1.129,-1.9387,4.2363;-1.7902,-2.4193,4.9789;-.2164,-2.5648,4.2014;-1.8177,-1.9572,2.8685;-2.7552,-1.3705,2.9276;-2.1217,-2.9952,2.6331;-.9646,-1.4213,1.7183;-.0095,-1.9738,1.6474;-1.4847,-1.5196,.7478;-.7185,-.3546,1.8592;-.1728,-3.1768,7.6131;-1.1765,-1.0449,7.2434;-2.1588,-.5632,7.3076;-2.1569,-2.678,8.5949;-1.5618,2.9029,9.8686;-2.1232,3.7835,9.5035;-.5325,2.9668,9.4997;-1.5447,2.9529,10.9765;-2.2018,1.5995,9.3908;-3.2592,1.5644,9.7269;-2.2324,1.5878,8.2915;-1.4859,.3373,9.8692;-2.1275,-.5511,9.7456;-1.2693,.4263,10.9568;-.1555,.0658,9.1749;.5527,.9542,8.7154;.2815,-.9369,9.4173;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605545735746</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">0.007830158963 0.001583604008 0.024028755442 0.008703007410</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033758323 -0.004889941 0.000173876 0.000281039 0.000525679 0.000865382 0.001111300 0.001736587 0.002397320 0.002818805 0.003232706 0.004789445 0.005065146 0.006073429 0.006900256 0.007679288 0.008229808 0.010102318 0.011852900 0.012175993 0.013960806 0.015883860 0.021789535 0.023288407 0.026249402 0.027798852 0.029321105 0.032078200 0.032826389 0.034597142 0.036186070 0.036603606 0.043632165 0.045946570 0.047069994 0.050973205 0.051977696 0.052308172 0.053520117 0.056802957 0.058577952 0.061902986 0.062550618 0.064151244 0.066733295 0.069837677 0.073237071 0.075245976 0.076086000 0.077582194 0.078957042 0.082004965 0.084171868 0.086263154 0.089129690 0.094407220 0.100026100 0.107014900 0.108614479 0.112420268 0.113214650 0.117335078 0.125902194 0.129484400 0.133965955 0.136537216 0.138259448 0.144177677 0.144307138 0.159134002 0.162378222 0.169749016 0.174280483 0.182024675 0.187062672 0.195632033 0.197697364 0.199599243 0.212626052 0.218653960 0.227723735 0.243876941 0.250553179 0.264937989 0.278773019 0.298883383 0.307031906 0.350807623 0.402330706 0.423002825 0.460118787 0.487169951 0.536889571 0.549245282 0.597833923 0.636869233 0.674874104 0.688639147 0.744300145 0.748785422 0.761531807 0.772900510 0.773958492 0.781359297 0.803793590 0.808668486 0.816022418 0.834212533 0.841378756 0.848871887 0.855244881 0.861410500 0.864205474 0.876200663 0.889439316 0.896967200 0.906182150 0.916371083 0.919793459 0.933577730 0.948323746 0.962982253 0.967613760 1.025432481 1.559211418 1.662504463</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="-1.67921734" y3="-3.22250781" z3="11.51929763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6076065" y3="-2.1633435" z3="11.22521256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.02679215" y3="-3.37665074" z3="12.39809097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72242411" y3="-3.41430234" z3="11.83509022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27475498" y3="-4.12937203" z3="10.36173842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32128477" y3="-5.18868802" z3="10.68159094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23343166" y3="-3.92661608" z3="10.05784622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15001412" y3="-3.97116529" z3="9.11688957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20363001" y3="-4.19815862" z3="9.36800079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.80512803" y3="-4.6867137" z3="8.35051398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.07578025" y3="-2.34167627" z3="7.74482928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22508378" y3="-0.54902517" z3="6.19485123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67914768" y3="-1.18432441" z3="6.22996564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.11614995" y3="0.47773048" z3="6.44422967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7729183" y3="-0.54669617" z3="4.75647323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.02778059" y3="-0.07373108" z3="4.08505729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67843147" y3="0.0939057" z3="4.71465193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13192871" y3="-1.93951348" z3="4.23970591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79404524" y3="-2.41763893" z3="4.98297253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2177371" y3="-2.56356992" z3="4.21116461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81690304" y3="-1.96744259" z3="2.87008792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75523786" y3="-1.381335" z3="2.92263808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.1191752" y3="-3.00728242" z3="2.6405569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96116749" y3="-1.43808614" z3="1.71872674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00497748" y3="-1.98970193" z3="1.65459717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47822944" y3="-1.54367182" z3="0.74706483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.716996" y3="-0.36991802" z3="1.85335403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17170756" y3="-3.16962368" z3="7.60158318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17624221" y3="-1.03595968" z3="7.24269736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1599235" y3="-0.55632145" z3="7.3089472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15402216" y3="-2.6709282" z3="8.59455709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.56413092" y3="2.90610329" z3="9.88258764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1236303" y3="3.78807412" z3="9.52167427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51972471" y3="2.95965515" z3="9.5175946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54120188" y3="2.9526283" z3="10.98671771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20205917" y3="1.60201921" z3="9.40463227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24945543" y3="1.56029548" z3="9.74721532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22260977" y3="1.59035176" z3="8.29556335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47814393" y3="0.34091774" z3="9.87235792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11330919" y3="-0.5487134" z3="9.7511501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25399674" y3="0.42698058" z3="10.95891579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15214639" y3="0.07007881" z3="9.16824526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54945597" y3="0.96148358" z3="8.70595308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28986411" y3="-0.92815903" z3="9.40678238">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6792,-3.2225,11.5193;-1.6076,-2.1633,11.2252;-1.0268,-3.3767,12.3981;-2.7224,-3.4143,11.8351;-1.2748,-4.1294,10.3617;-1.3213,-5.1887,10.6816;-.2334,-3.9266,10.0578;-2.15,-3.9712,9.1169;-3.2036,-4.1982,9.368;-1.8051,-4.6867,8.3505;-1.0758,-2.3417,7.7448;-.2251,-.549,6.1949;.6791,-1.1843,6.23;.1161,.4777,6.4442;-.7729,-.5467,4.7565;-.0278,-.0737,4.0851;-1.6784,.0939,4.7147;-1.1319,-1.9395,4.2397;-1.794,-2.4176,4.983;-.2177,-2.5636,4.2112;-1.8169,-1.9674,2.8701;-2.7552,-1.3813,2.9226;-2.1192,-3.0073,2.6406;-.9612,-1.4381,1.7187;-.005,-1.9897,1.6546;-1.4782,-1.5437,.7471;-.717,-.3699,1.8534;-.1717,-3.1696,7.6016;-1.1762,-1.036,7.2427;-2.1599,-.5563,7.3089;-2.154,-2.6709,8.5946;-1.5641,2.9061,9.8826;-2.1236,3.7881,9.5217;-.5197,2.9597,9.5176;-1.5412,2.9526,10.9867;-2.2021,1.602,9.4046;-3.2495,1.5603,9.7472;-2.2226,1.5904,8.2956;-1.4781,.3409,9.8724;-2.1133,-.5487,9.7512;-1.254,.427,10.9589;-.1521,.0701,9.1682;.5495,.9615,8.706;.2899,-.9282,9.4068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605546165576</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">0.009754556925 0.001646796552 0.024223110973 0.008703663230</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033777934 -0.004920573 0.000170902 0.000285210 0.000529591 0.000869599 0.001111418 0.001736081 0.002397867 0.002820437 0.003231485 0.004827227 0.005074203 0.006080182 0.006898042 0.007690021 0.008247667 0.010101282 0.011852870 0.012215493 0.013971319 0.015893126 0.021786675 0.023383740 0.026266319 0.027835936 0.029349255 0.032090210 0.032878264 0.034602551 0.036187087 0.036655298 0.043923042 0.045946949 0.047071308 0.050975138 0.052104846 0.052384308 0.053570504 0.056813935 0.058578848 0.062090466 0.062625611 0.064329494 0.066766971 0.069910902 0.073250012 0.075251232 0.076088481 0.077588065 0.078966697 0.082029191 0.084174082 0.086952116 0.089149802 0.094500788 0.100027955 0.107016006 0.108649604 0.112421394 0.113258079 0.118487941 0.126525162 0.129496872 0.134082450 0.137879782 0.138869848 0.144301793 0.146115350 0.159469201 0.162457380 0.169764495 0.174283643 0.182032229 0.187120580 0.195827040 0.198453402 0.200450137 0.212657163 0.218980571 0.228059634 0.243958561 0.250602141 0.264973513 0.278782898 0.298893221 0.307037806 0.350819722 0.402355478 0.423051169 0.460437318 0.487177182 0.537071165 0.549299057 0.597833780 0.636869722 0.674935851 0.688638932 0.744300207 0.748785871 0.761547404 0.772962162 0.774271979 0.781359529 0.803798180 0.808892794 0.816039138 0.838550702 0.841791860 0.849572972 0.855486351 0.862812379 0.866761441 0.881161963 0.890428539 0.897051252 0.906189733 0.916401038 0.919808994 0.933952884 0.949951750 0.963020702 0.967621618 1.025436333 1.559304364 1.662517683</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6937153" y3="-3.22666219" z3="11.51746284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.62798133" y3="-2.16431587" z3="11.23035927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.04624778" y3="-3.38096393" z3="12.39945522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73853251" y3="-3.42619576" z3="11.8239649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2763987" y3="-4.1260523" z3="10.35703246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31898691" y3="-5.1892597" z3="10.6695297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23468667" y3="-3.91619472" z3="10.06476899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.14355611" y3="-3.96812142" z3="9.10793513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19778366" y3="-4.20360579" z3="9.35425839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.78853998" y3="-4.6765975" z3="8.33975738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.07610676" y3="-2.33303452" z3="7.7403804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23201848" y3="-0.53748225" z3="6.19042282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67643852" y3="-1.16685725" z3="6.2257942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10314216" y3="0.49212851" z3="6.43596587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78216876" y3="-0.54414902" z3="4.75287803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04012777" y3="-0.07066508" z3="4.07831677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69087676" y3="0.09173968" z3="4.7095223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13518898" y3="-1.94086007" z3="4.24240826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79810912" y3="-2.4172475" z3="4.98602015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21906505" y3="-2.5623451" z3="4.22004801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81568584" y3="-1.97840488" z3="2.87077879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75555811" y3="-1.3941345" z3="2.91667547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11485716" y3="-3.02031335" z3="2.64662204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.95731168" y3="-1.45431986" z3="1.71893686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00060573" y3="-2.00382969" z3="1.66191642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4705174" y3="-1.56789493" z3="0.74614364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71660399" y3="-0.38463742" z3="1.84714907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17042164" y3="-3.15785331" z3="7.59607063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17833177" y3="-1.02564295" z3="7.24211469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16239052" y3="-0.54722969" z3="7.31094002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15294137" y3="-2.66851266" z3="8.5868878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55262758" y3="2.90279393" z3="9.89939634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11481698" y3="3.78635648" z3="9.53634371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5233098" y3="2.9689771" z3="9.53049227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53540363" y3="2.94688157" z3="11.00666042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19108318" y3="1.60233524" z3="9.41105076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2485693" y3="1.56258586" z3="9.75092829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22347156" y3="1.59958212" z3="8.31058399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46690665" y3="0.33709787" z3="9.87744787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10655521" y3="-0.55200283" z3="9.75638498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24001147" y3="0.42158203" z3="10.96478035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14604276" y3="0.07362364" z3="9.16336468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55272414" y3="0.96929972" z3="8.70166997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.3022359" y3="-0.92021039" z3="9.39275271">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6937,-3.2267,11.5175;-1.628,-2.1643,11.2304;-1.0462,-3.381,12.3995;-2.7385,-3.4262,11.824;-1.2764,-4.1261,10.357;-1.319,-5.1893,10.6695;-.2347,-3.9162,10.0648;-2.1436,-3.9681,9.1079;-3.1978,-4.2036,9.3543;-1.7885,-4.6766,8.3398;-1.0761,-2.333,7.7404;-.232,-.5375,6.1904;.6764,-1.1669,6.2258;.1031,.4921,6.436;-.7822,-.5441,4.7529;-.0401,-.0707,4.0783;-1.6909,.0917,4.7095;-1.1352,-1.9409,4.2424;-1.7981,-2.4172,4.986;-.2191,-2.5623,4.22;-1.8157,-1.9784,2.8708;-2.7556,-1.3941,2.9167;-2.1149,-3.0203,2.6466;-.9573,-1.4543,1.7189;.0006,-2.0038,1.6619;-1.4705,-1.5679,.7461;-.7166,-.3846,1.8471;-.1704,-3.1579,7.5961;-1.1783,-1.0256,7.2421;-2.1624,-.5472,7.3109;-2.1529,-2.6685,8.5869;-1.5526,2.9028,9.8994;-2.1148,3.7864,9.5363;-.5233,2.969,9.5305;-1.5354,2.9469,11.0067;-2.1911,1.6023,9.4111;-3.2486,1.5626,9.7509;-2.2235,1.5996,8.3106;-1.4669,.3371,9.8774;-2.1066,-.552,9.7564;-1.24,.4216,10.9648;-.146,.0736,9.1634;.5527,.9693,8.7017;.3022,-.9202,9.3928;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605549583553</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">0.007669249124 0.001588425403 0.024635266519 0.008704697677</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033795057 -0.004915475 0.000175501 0.000286548 0.000529645 0.000886203 0.001112788 0.001735823 0.002404559 0.002843556 0.003235948 0.004826641 0.005073496 0.006078785 0.006897334 0.007689557 0.008295099 0.010219835 0.011849613 0.012223648 0.013974810 0.015895095 0.021817765 0.023385647 0.026262231 0.027866634 0.029718809 0.032090130 0.032887815 0.034605821 0.036190680 0.036871183 0.044191959 0.045946936 0.047071451 0.050975475 0.052150847 0.052500874 0.053619435 0.056832492 0.058585040 0.062142540 0.062756958 0.065019898 0.066856718 0.070260859 0.073252385 0.075256503 0.076104779 0.077602830 0.078971593 0.082047492 0.084223395 0.087247775 0.089160876 0.094560220 0.100028095 0.107019111 0.108694750 0.112422151 0.113287793 0.119498855 0.126790689 0.129496689 0.134085115 0.138016953 0.139765323 0.144306981 0.147985238 0.160307836 0.162705748 0.169784245 0.174291014 0.182096954 0.187191927 0.195880710 0.198557081 0.201379955 0.212761712 0.219525747 0.228360205 0.243980439 0.250601300 0.265284499 0.278919518 0.298911573 0.307043868 0.350827424 0.403158020 0.423062970 0.460660529 0.487242580 0.538140935 0.549473786 0.597841905 0.636878738 0.674934028 0.688642965 0.744300375 0.748786307 0.761554527 0.772974104 0.774382115 0.781360724 0.803799212 0.808953349 0.816059417 0.840709232 0.842815954 0.849804147 0.855501319 0.863015628 0.868292367 0.886590939 0.892015899 0.897301059 0.906214712 0.916569753 0.919830883 0.934397510 0.952778189 0.963107213 0.967623539 1.025442785 1.559434824 1.662806253</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.70838122" y3="-3.23025329" z3="11.51313377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65142061" y3="-2.16691991" z3="11.23074907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.06365407" y3="-3.38304185" z3="12.39826204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.75235289" y3="-3.44126421" z3="11.81510543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27664009" y3="-4.11945184" z3="10.3519529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30920627" y3="-5.1815937" z3="10.66363484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23605396" y3="-3.89724179" z3="10.06089204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13862064" y3="-3.96686178" z3="9.09962188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19297618" y3="-4.20796627" z3="9.34023442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.77721929" y3="-4.67411975" z3="8.33121271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.07545291" y3="-2.32464823" z3="7.73623106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79130091" y3="-0.54142649" z3="4.74937814">
                           <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="-1.7033373" y3="0.08961836" z3="4.70501413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13811393" y3="-1.94201378" z3="4.24554144">
                           <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="-0.21996647" y3="-2.56060907" z3="4.22985525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81373785" y3="-1.98932097" z3="2.87193816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75536351" y3="-1.40739077" z3="2.91100962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0074048" y3="-2.01648337" z3="1.67073928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.46159053" y3="-1.59224376" z3="0.74617454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71621502" y3="-0.39865491" z3="1.8417119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.16675031" y3="-3.14635886" z3="7.59165013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18220443" y3="-1.01761783" z3="7.23948286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16660813" y3="-0.54056679" z3="7.31252249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15166959" y3="-2.66522353" z3="8.58224234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55168756" y3="2.9051042" z3="9.91401159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11058618" y3="3.78928096" z3="9.56097898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50831307" y3="2.96422005" z3="9.55054338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52995361" y3="2.94026647" z3="11.01911419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19084378" y3="1.60573092" z3="9.42399632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23686305" y3="1.55683636" z3="9.76977851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22020268" y3="1.60732354" z3="8.31802878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4619996" y3="0.34193496" z3="9.87626478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10089172" y3="-0.54744853" z3="9.75475766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22382303" y3="0.41910095" z3="10.95892174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.13960373" y3="0.0793729" z3="9.15635369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55496665" y3="0.97480433" z3="8.69241066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.3039708" y3="-0.92625284" z3="9.38748311">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7084,-3.2303,11.5131;-1.6514,-2.1669,11.2307;-1.0637,-3.383,12.3983;-2.7524,-3.4413,11.8151;-1.2766,-4.1195,10.352;-1.3092,-5.1816,10.6636;-.2361,-3.8972,10.0609;-2.1386,-3.9669,9.0996;-3.193,-4.208,9.3402;-1.7772,-4.6741,8.3312;-1.0755,-2.3246,7.7362;-.2391,-.5266,6.1861;.6728,-1.1512,6.2231;.0915,.5055,6.4279;-.7913,-.5414,4.7494;-.0526,-.067,4.0719;-1.7033,.0896,4.705;-1.1381,-1.942,4.2455;-1.8018,-2.4166,4.9894;-.22,-2.5606,4.2299;-1.8137,-1.9893,2.8719;-2.7554,-1.4074,2.911;-2.1092,-3.0334,2.6529;-.9527,-1.47,1.7201;.0074,-2.0165,1.6707;-1.4616,-1.5922,.7462;-.7162,-.3987,1.8417;-.1668,-3.1464,7.5917;-1.1822,-1.0176,7.2395;-2.1666,-.5406,7.3125;-2.1517,-2.6652,8.5822;-1.5517,2.9051,9.914;-2.1106,3.7893,9.561;-.5083,2.9642,9.5505;-1.53,2.9403,11.0191;-2.1908,1.6057,9.424;-3.2369,1.5568,9.7698;-2.2202,1.6073,8.318;-1.462,.3419,9.8763;-2.1009,-.5474,9.7548;-1.2238,.4191,10.9589;-.1396,.0794,9.1564;.555,.9748,8.6924;.304,-.9263,9.3875;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605545869666</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">0.006583622097 0.001560467198 0.024843269803 0.008704516050</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033804584 -0.004659453 0.000181593 0.000286804 0.000532570 0.000899660 0.001112273 0.001734116 0.002403887 0.002861980 0.003239226 0.004852708 0.005089159 0.006078597 0.006905268 0.007720355 0.008283824 0.010431445 0.011847777 0.012280075 0.013975675 0.015907663 0.021856504 0.023427566 0.026298185 0.027893073 0.030277532 0.032105774 0.032911581 0.034605874 0.036190016 0.037051946 0.044313929 0.045948587 0.047072248 0.050977277 0.052160973 0.052553690 0.053636802 0.056856470 0.058587681 0.062145980 0.062817063 0.065687122 0.066989428 0.070889608 0.073338537 0.075278837 0.076124312 0.077720929 0.078977557 0.082060419 0.084356988 0.087231389 0.089163040 0.094580604 0.100028534 0.107019140 0.108720111 0.112422834 0.113296954 0.120328345 0.126821987 0.129511401 0.134092501 0.138024645 0.140121895 0.144313391 0.149006573 0.161150570 0.163269553 0.169807462 0.174303285 0.182191204 0.187340839 0.195903998 0.198564660 0.201610900 0.212977304 0.220163699 0.228831019 0.244194949 0.250654910 0.266940097 0.279467624 0.298944772 0.307102128 0.350930665 0.405245507 0.423064486 0.460684727 0.487302364 0.540418977 0.549864030 0.597860823 0.636930598 0.675000443 0.688643638 0.744300809 0.748786886 0.761572696 0.772984627 0.774462540 0.781361404 0.803800035 0.809014690 0.816086983 0.841297523 0.844888710 0.849811203 0.855583615 0.863101623 0.868984280 0.888966326 0.894147044 0.897725041 0.906221250 0.916568653 0.919861847 0.934574836 0.955601038 0.963109599 0.967624847 1.025443843 1.559562611 1.664276658</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.72007959" y3="-3.23276686" z3="11.5097827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66957569" y3="-2.16863689" z3="11.22889865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.07697233" y3="-3.38123798" z3="12.39578377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.76242588" y3="-3.45380268" z3="11.80709472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27790461" y3="-4.1171113" z3="10.34670571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30474487" y3="-5.18232451" z3="10.65261076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23818263" y3="-3.88697977" z3="10.0629833">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13731177" y3="-3.96403977" z3="9.09098374">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19094653" y3="-4.21095671" z3="9.32465486">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71459971" y3="0.08830415" z3="4.69792031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14077555" y3="-1.94329269" z3="4.24820513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.81093061" y3="-2.00079415" z3="2.87224235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75417441" y3="-1.42097911" z3="2.90379249">
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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="H" id="a26" x3="-1.45023137" y3="-1.61708703" z3="0.74512486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17202293" y3="-0.53407694" z3="7.31287881">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54183227" y3="2.90168227" z3="9.9317998">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10110846" y3="3.79009031" z3="9.57780044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5102928" y3="2.96528387" z3="9.56262524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52350725" y3="2.9380177" z3="11.03899168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23522571" y3="1.56003997" z3="9.78342025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21665666" y3="1.61287212" z3="8.33246267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45068367" y3="0.33787768" z3="9.88129828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.088322" y3="-0.55091154" z3="9.76195229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21030074" y3="0.41466056" z3="10.96752806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14111655" y3="0.08079479" z3="9.14756991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54960622" y3="0.98296979" z3="8.68443996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31582835" y3="-0.90882441" z3="9.36796878">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7201,-3.2328,11.5098;-1.6696,-2.1686,11.2289;-1.077,-3.3812,12.3958;-2.7624,-3.4538,11.8071;-1.2779,-4.1171,10.3467;-1.3047,-5.1823,10.6526;-.2382,-3.887,10.063;-2.1373,-3.964,9.091;-3.1909,-4.211,9.3247;-1.7668,-4.6654,8.3252;-1.0782,-2.3173,7.7312;-.2474,-.5156,6.1825;.6679,-1.1348,6.2207;.0772,.519,6.4212;-.7999,-.5389,4.7458;-.0629,-.0644,4.0661;-1.7146,.0883,4.6979;-1.1408,-1.9433,4.2482;-1.8061,-2.4156,4.9922;-.2208,-2.5593,4.24;-1.8109,-2.0008,2.8722;-2.7542,-1.421,2.9038;-2.1028,-3.047,2.6587;-.9463,-1.4866,1.7207;.0158,-2.0302,1.6797;-1.4502,-1.6171,.7451;-.7138,-.4135,1.8363;-.1694,-3.138,7.5799;-1.1857,-1.0071,7.2399;-2.172,-.5341,7.3129;-2.1527,-2.6599,8.5787;-1.5418,2.9017,9.9318;-2.1011,3.7901,9.5778;-.5103,2.9653,9.5626;-1.5235,2.938,11.039;-2.1818,1.605,9.4363;-3.2352,1.56,9.7834;-2.2167,1.6129,8.3325;-1.4507,.3379,9.8813;-2.0883,-.5509,9.762;-1.2103,.4147,10.9675;-.1411,.0808,9.1476;.5496,.983,8.6844;.3158,-.9088,9.368;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605560463196</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">0.005601282112 0.001330864523 0.023413238523 0.008703173925</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033830216 -0.003272829 0.000175707 0.000289391 0.000543147 0.000907030 0.001112376 0.001737613 0.002404624 0.002867514 0.003248103 0.004859514 0.005111228 0.006082091 0.006917925 0.007754377 0.008287750 0.010556516 0.011848224 0.012331407 0.013976543 0.015912648 0.021873844 0.023522756 0.026373356 0.027921045 0.030772141 0.032169109 0.033008584 0.034609760 0.036190632 0.037228013 0.044298841 0.045952128 0.047073240 0.050978343 0.052161798 0.052561334 0.053635892 0.056902171 0.058588416 0.062147135 0.062836792 0.065988965 0.067101658 0.071229958 0.073586898 0.075355584 0.076124376 0.077897597 0.078984483 0.082063520 0.084449253 0.087335707 0.089162591 0.094579524 0.100030573 0.107019693 0.108734190 0.112423659 0.113301494 0.120871697 0.126822237 0.129517464 0.134100165 0.138026098 0.140180423 0.144317207 0.149515949 0.161427462 0.163661119 0.169817560 0.174316900 0.182233519 0.187454972 0.195906970 0.198567280 0.201601406 0.213077423 0.220754493 0.229199773 0.244370020 0.250806478 0.268944375 0.280355191 0.299023267 0.307228756 0.351206776 0.407987298 0.423106386 0.460684579 0.487373155 0.542779626 0.550406951 0.597867418 0.636951502 0.675180854 0.688645842 0.744300842 0.748790095 0.761646685 0.773008691 0.774640824 0.781364339 0.803801118 0.809057043 0.816111342 0.841577429 0.846370083 0.849822890 0.855760850 0.863183084 0.869654332 0.889674540 0.895133794 0.897990967 0.906222520 0.917040666 0.919903845 0.934576662 0.957487129 0.963133123 0.967642343 1.025444348 1.559684068 1.666461577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73162847" y3="-3.23462749" z3="11.50502126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69078666" y3="-2.16797581" z3="11.23099895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.0910838" y3="-3.38274257" z3="12.39370567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77476835" y3="-3.46449919" z3="11.79757585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27741233" y3="-4.10881319" z3="10.34149416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29490117" y3="-5.17480704" z3="10.64358643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23740712" y3="-3.86998747" z3="10.06112917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1326033" y3="-3.96051552" z3="9.0839322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18604754" y3="-4.21418978" z3="9.31685831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.75778873" y3="-4.66003236" z3="8.31520825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08071918" y3="-2.3087025" z3="7.72525104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2559016" y3="-0.50364067" z3="6.17823116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66376872" y3="-1.11606312" z3="6.21730911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06192428" y3="0.53362011" z3="6.41262952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81013102" y3="-0.53673665" z3="4.74282302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07679277" y3="-0.06155418" z3="4.06023051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.728218" y3="0.08504007" z3="4.69367549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14370239" y3="-1.94511448" z3="4.25159806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81054127" y3="-2.4163247" z3="4.99490948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22151608" y3="-2.55777848" z3="4.25074099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80747648" y3="-2.01241546" z3="2.87289619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75290569" y3="-1.43578508" z3="2.89680736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09480766" y3="-3.0607852" z3="2.66392017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93947695" y3="-1.50186856" z3="1.72224053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02489059" y3="-2.04199812" z3="1.68914252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43835562" y3="-1.64050027" z3="0.74520999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.7118314" y3="-0.42726828" z3="1.83203708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.16915107" y3="-3.12564582" z3="7.57408634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19030893" y3="-0.99799394" z3="7.23778904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17636586" y3="-0.52433751" z3="7.31490975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15487914" y3="-2.65878454" z3="8.56880072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5369865" y3="2.90178694" z3="9.9474902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09438851" y3="3.79053302" z3="9.59927725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49816423" y3="2.96180653" z3="9.58077651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51381072" y3="2.92970818" z3="11.05272172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17985295" y3="1.60823257" z3="9.44722415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.22557487" y3="1.55761442" z3="9.80097646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22182915" y3="1.62143341" z3="8.34502072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4463419" y3="0.33880222" z3="9.88229419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.08747628" y3="-0.54951949" z3="9.76290279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.1939078" y3="0.40862518" z3="10.96223185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.13409336" y3="0.08432761" z3="9.14048034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55252055" y3="0.98647619" z3="8.67575086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31846891" y3="-0.91761164" z3="9.36047752">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7316,-3.2346,11.505;-1.6908,-2.168,11.231;-1.0911,-3.3827,12.3937;-2.7748,-3.4645,11.7976;-1.2774,-4.1088,10.3415;-1.2949,-5.1748,10.6436;-.2374,-3.87,10.0611;-2.1326,-3.9605,9.0839;-3.186,-4.2142,9.3169;-1.7578,-4.66,8.3152;-1.0807,-2.3087,7.7253;-.2559,-.5036,6.1782;.6638,-1.1161,6.2173;.0619,.5336,6.4126;-.8101,-.5367,4.7428;-.0768,-.0616,4.0602;-1.7282,.085,4.6937;-1.1437,-1.9451,4.2516;-1.8105,-2.4163,4.9949;-.2215,-2.5578,4.2507;-1.8075,-2.0124,2.8729;-2.7529,-1.4358,2.8968;-2.0948,-3.0608,2.6639;-.9395,-1.5019,1.7222;.0249,-2.042,1.6891;-1.4384,-1.6405,.7452;-.7118,-.4273,1.832;-.1692,-3.1256,7.5741;-1.1903,-.998,7.2378;-2.1764,-.5243,7.3149;-2.1549,-2.6588,8.5688;-1.537,2.9018,9.9475;-2.0944,3.7905,9.5993;-.4982,2.9618,9.5808;-1.5138,2.9297,11.0527;-2.1799,1.6082,9.4472;-3.2256,1.5576,9.801;-2.2218,1.6214,8.345;-1.4463,.3388,9.8823;-2.0875,-.5495,9.7629;-1.1939,.4086,10.9622;-.1341,.0843,9.1405;.5525,.9865,8.6758;.3185,-.9176,9.3605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605580625685</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">0.004399312166 0.000978869102 0.025221248763 0.008708565128</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033836146 -0.001777225 0.000191290 0.000289071 0.000547155 0.000914749 0.001113821 0.001733461 0.002403470 0.002868890 0.003272028 0.004859988 0.005115526 0.006080886 0.006924426 0.007789590 0.008304212 0.010607391 0.011857477 0.012447068 0.013978406 0.015912654 0.021873041 0.023577670 0.026425032 0.027962904 0.030974278 0.032240628 0.033214054 0.034614976 0.036192769 0.037293178 0.044358739 0.045953425 0.047074830 0.050978706 0.052162362 0.052561243 0.053637676 0.056924207 0.058590799 0.062155962 0.062834570 0.066050080 0.067119047 0.071282165 0.073731721 0.075412117 0.076126395 0.077977624 0.078993655 0.082066926 0.084475685 0.087534109 0.089163028 0.094586449 0.100032579 0.107021203 0.108738338 0.112424927 0.113327250 0.121099788 0.126836945 0.129517906 0.134099529 0.138026435 0.140183815 0.144318908 0.149830693 0.161474821 0.163734096 0.169822475 0.174320242 0.182299707 0.187591066 0.195909884 0.198571340 0.201729497 0.213139681 0.220945557 0.229386895 0.244501544 0.250998333 0.269901795 0.280783408 0.299061786 0.307317236 0.351490065 0.409754117 0.423160934 0.460694344 0.487415072 0.544028890 0.550816784 0.597867371 0.636953740 0.675307255 0.688646169 0.744301255 0.748791998 0.761795128 0.773025039 0.774758741 0.781364197 0.803801538 0.809220070 0.816130023 0.841833577 0.847111289 0.849934531 0.856024605 0.863235145 0.870005797 0.889756276 0.895286086 0.898000008 0.906228582 0.918461527 0.920001861 0.934603921 0.958148739 0.963250832 0.967656829 1.025456669 1.559829728 1.668096942</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73692991" y3="-3.23351086" z3="11.50126227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70171326" y3="-2.16695476" z3="11.22655908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.0938129" y3="-3.37671473" z3="12.38846538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77630504" y3="-3.47253244" z3="11.79416443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27791246" y3="-4.10436232" z3="10.3339238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.288513" y3="-5.17026979" z3="10.63553548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24149549" y3="-3.85630567" z3="10.05409827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1345874" y3="-3.95762369" z3="9.07642578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18759727" y3="-4.21225778" z3="9.30631986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.75747506" y3="-4.65647959" z3="8.31077284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08582794" y3="-2.30114935" z3="7.71956149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26596954" y3="-0.49235853" z3="6.17449418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65756022" y3="-1.09940046" z3="6.21667128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04576626" y3="0.54770964" z3="6.40554637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81934131" y3="-0.5345843" z3="4.73866106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08711809" y3="-0.05913753" z3="4.05451032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74030568" y3="0.08280458" z3="4.68537541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14602891" y3="-1.94697007" z3="4.25415948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81501791" y3="-2.41575444" z3="4.99693712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22208095" y3="-2.55684736" z3="4.26202652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80264411" y3="-2.02470359" z3="2.87263931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74987822" y3="-1.45072896" z3="2.88826852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08560549" y3="-3.07536708" z3="2.66864375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93010878" y3="-1.51851405" z3="1.72332741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03611482" y3="-2.05579307" z3="1.6987451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.42327948" y3="-1.6648516" z3="0.74453676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70637854" y3="-0.44240737" z3="1.82772902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17490577" y3="-3.11781292" z3="7.56126781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19636005" y3="-0.98714669" z3="7.2374579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18344501" y3="-0.51655988" z3="7.31618975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.15755879" y3="-2.652113" z3="8.56657217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5282454" y3="2.89683083" z3="9.9675964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08370311" y3="3.78956124" z3="9.6244985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49417822" y3="2.95862972" z3="9.59861482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50723466" y3="2.92091099" z3="11.07516201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17503645" y3="1.60719433" z3="9.46134442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.22293741" y3="1.55602538" z3="9.81633218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21637172" y3="1.62938774" z3="8.35571992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.43938852" y3="0.33652599" z3="9.88355312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.08085565" y3="-0.55045884" z3="9.76244371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.18315556" y3="0.40060981" z3="10.9663191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.13756667" y3="0.08643418" z3="9.13009225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54593511" y3="0.99363434" z3="8.66630578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.32313155" y3="-0.90720071" z3="9.34354271">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7369,-3.2335,11.5013;-1.7017,-2.167,11.2266;-1.0938,-3.3767,12.3885;-2.7763,-3.4725,11.7942;-1.2779,-4.1044,10.3339;-1.2885,-5.1703,10.6355;-.2415,-3.8563,10.0541;-2.1346,-3.9576,9.0764;-3.1876,-4.2123,9.3063;-1.7575,-4.6565,8.3108;-1.0858,-2.3011,7.7196;-.266,-.4924,6.1745;.6576,-1.0994,6.2167;.0458,.5477,6.4055;-.8193,-.5346,4.7387;-.0871,-.0591,4.0545;-1.7403,.0828,4.6854;-1.146,-1.947,4.2542;-1.815,-2.4158,4.9969;-.2221,-2.5568,4.262;-1.8026,-2.0247,2.8726;-2.7499,-1.4507,2.8883;-2.0856,-3.0754,2.6686;-.9301,-1.5185,1.7233;.0361,-2.0558,1.6987;-1.4233,-1.6649,.7445;-.7064,-.4424,1.8277;-.1749,-3.1178,7.5613;-1.1964,-.9871,7.2375;-2.1834,-.5166,7.3162;-2.1576,-2.6521,8.5666;-1.5282,2.8968,9.9676;-2.0837,3.7896,9.6245;-.4942,2.9586,9.5986;-1.5072,2.9209,11.0752;-2.175,1.6072,9.4613;-3.2229,1.556,9.8163;-2.2164,1.6294,8.3557;-1.4394,.3365,9.8836;-2.0809,-.5505,9.7624;-1.1832,.4006,10.9663;-.1376,.0864,9.1301;.5459,.9936,8.6663;.3231,-.9072,9.3435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605584301628</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">0.004139822462 0.000757030674 0.023452373551 0.008696352237</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033852757 -0.001220709 0.000179660 0.000288997 0.000547731 0.000932430 0.001122658 0.001730903 0.002402610 0.002872589 0.003371794 0.004900743 0.005118162 0.006081030 0.006923110 0.007811485 0.008297351 0.010622619 0.011865613 0.012479058 0.013997109 0.015924024 0.021873888 0.023619557 0.026446174 0.028028878 0.031102203 0.032304306 0.033451962 0.034624026 0.036202220 0.037333107 0.044568649 0.045956336 0.047074899 0.050978782 0.052162232 0.052562241 0.053648153 0.056989187 0.058591687 0.062176312 0.062850007 0.066051740 0.067121282 0.071286257 0.073776451 0.075433177 0.076130276 0.077995295 0.078995044 0.082079286 0.084474525 0.087673141 0.089163168 0.094593927 0.100034285 0.107021349 0.108749255 0.112429606 0.113396744 0.121194887 0.126885194 0.129526212 0.134099464 0.138030161 0.140184454 0.144320255 0.150127559 0.161473847 0.163730423 0.169823993 0.174321829 0.182416030 0.187685336 0.195911697 0.198577891 0.201917392 0.213139042 0.221049131 0.229406047 0.244538243 0.251226135 0.270161108 0.280833016 0.299134124 0.307381253 0.351704003 0.410243724 0.423256365 0.460700967 0.487499066 0.544634658 0.550923318 0.597874500 0.636965474 0.675344362 0.688645802 0.744303434 0.748794678 0.761950142 0.773049148 0.774971049 0.781365225 0.803802587 0.809277756 0.816137138 0.842217925 0.847170897 0.849980154 0.856054384 0.863272245 0.870267972 0.889861659 0.895292960 0.898023618 0.906230018 0.919497915 0.920865941 0.934684471 0.958445389 0.963410605 0.967673948 1.025457042 1.559846919 1.668497103</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73596798" y3="-3.23350265" z3="11.49282496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71013692" y3="-2.16653076" z3="11.22235366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.09157567" y3="-3.37754245" z3="12.37883886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77445686" y3="-3.4774132" z3="11.78827479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27480554" y3="-4.09705723" z3="10.32663856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28053193" y3="-5.16482264" z3="10.62446159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23857267" y3="-3.84623158" z3="10.04545373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13367142" y3="-3.95307719" z3="9.07195724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18398197" y3="-4.2134881" z3="9.30749812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.75705567" y3="-4.64839917" z3="8.30220785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09492207" y3="-2.29468457" z3="7.71212286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27793409" y3="-0.48044318" z3="6.17237094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64996928" y3="-1.08023101" z3="6.21597457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.02631607" y3="0.56231982" z3="6.40041495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83067996" y3="-0.53157774" z3="4.73672359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.10112852" y3="-0.05482883" z3="4.0510219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75496167" y3="0.08035848" z3="4.68067089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14900752" y3="-1.94781571" z3="4.25718436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82110222" y3="-2.41574568" z3="4.99784946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22296942" y3="-2.55430446" z3="4.27429449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79629253" y3="-2.03509751" z3="2.87160477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74467284" y3="-1.46282136" z3="2.87724737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07597332" y3="-3.08755563" z3="2.67238216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91716993" y3="-1.5347526" z3="1.72469786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05009174" y3="-2.07046633" z3="1.70986677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40366081" y3="-1.68830397" z3="0.74362111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69597509" y3="-0.45762498" z3="1.82337645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18399562" y3="-3.10977607" z3="7.5489603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20504239" y3="-0.97854119" z3="7.23701188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19166938" y3="-0.50701898" z3="7.31964098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16458343" y3="-2.65100341" z3="8.55777451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.52006477" y3="2.89676805" z3="9.98015202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0706318" y3="3.79496527" z3="9.64065679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.48374587" y3="2.95001216" z3="9.60868072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.49247405" y3="2.91724047" z3="11.08491119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17347449" y3="1.61131829" z3="9.47361621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21760149" y3="1.56438693" z3="9.83762549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22845737" y3="1.63608923" z3="8.3740439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.44030143" y3="0.33404312" z3="9.88712903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.08355548" y3="-0.55080566" z3="9.76984153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.1754414" y3="0.39541818" z3="10.96524755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.13960437" y3="0.08248539" z3="9.12539272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54361072" y3="0.99023131" z3="8.663017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31950039" y3="-0.91478555" z3="9.33673716">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.736,-3.2335,11.4928;-1.7101,-2.1665,11.2224;-1.0916,-3.3775,12.3788;-2.7745,-3.4774,11.7883;-1.2748,-4.0971,10.3266;-1.2805,-5.1648,10.6245;-.2386,-3.8462,10.0455;-2.1337,-3.9531,9.072;-3.184,-4.2135,9.3075;-1.7571,-4.6484,8.3022;-1.0949,-2.2947,7.7121;-.2779,-.4804,6.1724;.65,-1.0802,6.216;.0263,.5623,6.4004;-.8307,-.5316,4.7367;-.1011,-.0548,4.051;-1.755,.0804,4.6807;-1.149,-1.9478,4.2572;-1.8211,-2.4157,4.9978;-.223,-2.5543,4.2743;-1.7963,-2.0351,2.8716;-2.7447,-1.4628,2.8772;-2.076,-3.0876,2.6724;-.9172,-1.5348,1.7247;.0501,-2.0705,1.7099;-1.4037,-1.6883,.7436;-.696,-.4576,1.8234;-.184,-3.1098,7.549;-1.205,-.9785,7.237;-2.1917,-.507,7.3196;-2.1646,-2.651,8.5578;-1.5201,2.8968,9.9802;-2.0706,3.795,9.6407;-.4837,2.95,9.6087;-1.4925,2.9172,11.0849;-2.1735,1.6113,9.4736;-3.2176,1.5644,9.8376;-2.2285,1.6361,8.374;-1.4403,.334,9.8871;-2.0836,-.5508,9.7698;-1.1754,.3954,10.9652;-.1396,.0825,9.1254;.5436,.9902,8.663;.3195,-.9148,9.3367;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605568310574</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">0.005256954346 0.000833127475 0.024714728523 0.008703157698</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033836856 -0.001798439 0.000149140 0.000288870 0.000554682 0.000961110 0.001130520 0.001729105 0.002410862 0.002880388 0.003736045 0.005025698 0.005120728 0.006094291 0.006921197 0.007834414 0.008304273 0.010639082 0.011864956 0.012615951 0.014059416 0.015950025 0.021882475 0.023610296 0.026483735 0.028099562 0.031205797 0.032343052 0.033681510 0.034640013 0.036217032 0.037357112 0.044846983 0.045959894 0.047078013 0.050979135 0.052161793 0.052562918 0.053644990 0.057084552 0.058594229 0.062183711 0.062967467 0.066058510 0.067146400 0.071323074 0.073771777 0.075444887 0.076131936 0.078003974 0.079059836 0.082123724 0.084475098 0.087778058 0.089163273 0.094611114 0.100035605 0.107022030 0.108764567 0.112432416 0.113484664 0.121205362 0.126895675 0.129561505 0.134107188 0.138032462 0.140194550 0.144326501 0.150591272 0.161477657 0.163761668 0.169832094 0.174323281 0.182824489 0.187859218 0.195916633 0.198578659 0.202050440 0.213141741 0.221039918 0.229409812 0.244728177 0.251609638 0.270172766 0.280828732 0.299318376 0.307458252 0.351978161 0.410293122 0.423301152 0.460703435 0.487552365 0.544903103 0.550952716 0.597880358 0.636966231 0.675344502 0.688649588 0.744303721 0.748795603 0.762034156 0.773055000 0.775001184 0.781366200 0.803803964 0.809561847 0.816148045 0.842900463 0.847173356 0.850044462 0.856079160 0.863289914 0.870328617 0.890392921 0.895374093 0.898074274 0.906234671 0.919683375 0.922709984 0.934692612 0.958582538 0.963437606 0.967699500 1.025457458 1.559862004 1.668567448</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.73497095" y3="-3.22921604" z3="11.49394648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70991971" y3="-2.15968344" z3="11.22413165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.08522899" y3="-3.37017011" z3="12.37704736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77167928" y3="-3.47739672" z3="11.79091648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27525779" y3="-4.09242154" z3="10.31864158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27401052" y3="-5.159235" z3="10.6153096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24143505" y3="-3.83592574" z3="10.03513157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.14061359" y3="-3.94629127" z3="9.06555861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19265038" y3="-4.20156056" z3="9.30277881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.76745262" y3="-4.64434447" z3="8.2960492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10163099" y3="-2.28584232" z3="7.7069917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.28774105" y3="-0.46971314" z3="6.16811836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.11529729" y3="-0.05028733" z3="4.04617034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76999105" y3="0.07588692" z3="4.67620647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15043201" y3="-1.94919721" z3="4.2587794">
                           <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="-0.22152533" y3="-2.55086017" z3="4.2836023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78974795" y3="-2.04614078" z3="2.87037471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74033391" y3="-1.47742576" z3="2.86722742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90569075" y3="-1.54949194" z3="1.72592995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06389759" y3="-2.08131547" z3="1.72038657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38581169" y3="-1.71122971" z3="0.74316949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68933848" y3="-0.47112896" z3="1.81894437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19360769" y3="-3.10296364" z3="7.53679108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20977357" y3="-0.96659397" z3="7.2370823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19630044" y3="-0.4955493" z3="7.32218343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16884603" y3="-2.64012265" z3="8.55691397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.51374252" y3="2.88919135" z3="9.99909699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0662766" y3="3.78546257" z3="9.66537152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.48150048" y3="2.947597" z3="9.62541632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48757956" y3="2.9037998" z3="11.10729371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17046093" y3="1.6081027" z3="9.48502959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21301772" y3="1.55560705" z3="9.85054099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22149958" y3="1.64140749" z3="8.37854295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.43438343" y3="0.33059197" z3="9.88753084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.08514199" y3="-0.55204011" z3="9.76419801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16352562" y3="0.38183861" z3="10.96631517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14109659" y3="0.08297816" z3="9.1152458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54062354" y3="0.99391199" z3="8.65466757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.32041476" y3="-0.9144381" z3="9.323114">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.735,-3.2292,11.4939;-1.7099,-2.1597,11.2241;-1.0852,-3.3702,12.377;-2.7717,-3.4774,11.7909;-1.2753,-4.0924,10.3186;-1.274,-5.1592,10.6153;-.2414,-3.8359,10.0351;-2.1406,-3.9463,9.0656;-3.1927,-4.2016,9.3028;-1.7675,-4.6443,8.296;-1.1016,-2.2858,7.707;-.2877,-.4697,6.1681;.6435,-1.0641,6.2128;.0109,.5751,6.3921;-.8415,-.5296,4.7337;-.1153,-.0503,4.0462;-1.77,.0759,4.6762;-1.1504,-1.9492,4.2588;-1.8242,-2.4174,4.9976;-.2215,-2.5509,4.2836;-1.7897,-2.0461,2.8704;-2.7403,-1.4774,2.8672;-2.0645,-3.1004,2.6754;-.9057,-1.5495,1.7259;.0639,-2.0813,1.7204;-1.3858,-1.7112,.7432;-.6893,-.4711,1.8189;-.1936,-3.103,7.5368;-1.2098,-.9666,7.2371;-2.1963,-.4955,7.3222;-2.1688,-2.6401,8.5569;-1.5137,2.8892,9.9991;-2.0663,3.7855,9.6654;-.4815,2.9476,9.6254;-1.4876,2.9038,11.1073;-2.1705,1.6081,9.485;-3.213,1.5556,9.8505;-2.2215,1.6414,8.3785;-1.4344,.3306,9.8875;-2.0851,-.552,9.7642;-1.1635,.3818,10.9663;-.1411,.083,9.1152;.5406,.9939,8.6547;.3204,-.9144,9.3231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605546784066</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">0.006181735555 0.001023908127 0.022820170525 0.008705499815</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033838358 -0.002278269 0.000194613 0.000289294 0.000579281 0.000956092 0.001130939 0.001756519 0.002418612 0.002885296 0.003969566 0.005082840 0.005164640 0.006121328 0.006919521 0.007835000 0.008425284 0.010635276 0.011879684 0.012640494 0.014225109 0.016003496 0.021887943 0.023633544 0.026513611 0.028138613 0.031303229 0.032370249 0.033859283 0.034651686 0.036249779 0.037394044 0.045105745 0.045968943 0.047082968 0.050981034 0.052161312 0.052562760 0.053652343 0.057212696 0.058594289 0.062182035 0.063253607 0.066155560 0.067266576 0.071355253 0.073804185 0.075583830 0.076164903 0.078053956 0.079286910 0.082170574 0.084475417 0.087969128 0.089164786 0.094609024 0.100035739 0.107022207 0.108772891 0.112435266 0.113571521 0.121205252 0.126913958 0.129577145 0.134106095 0.138041730 0.140245763 0.144342093 0.151095535 0.161487987 0.163805603 0.169850583 0.174325363 0.183507769 0.188163217 0.195916000 0.198583163 0.202078183 0.213168587 0.221045855 0.229466871 0.244835194 0.252075911 0.270433725 0.280893533 0.299730244 0.307553791 0.352326498 0.410448254 0.423348683 0.460704806 0.487703303 0.545239723 0.550958537 0.597884966 0.636979522 0.675398809 0.688649232 0.744303578 0.748795784 0.762052650 0.773056539 0.775001326 0.781365908 0.803805385 0.809732241 0.816152484 0.843839502 0.847434844 0.850113708 0.856083095 0.863292997 0.870367597 0.891838490 0.895671744 0.898121321 0.906235392 0.919704097 0.925315986 0.934694065 0.958914984 0.963507936 0.967720826 1.025458726 1.559873997 1.668573370</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.72561748" y3="-3.22796306" z3="11.48467955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70917983" y3="-2.16137244" z3="11.21550178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.07020192" y3="-3.36842319" z3="12.36339138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.75839138" y3="-3.48049168" z3="11.79185808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27186603" y3="-4.08592887" z3="10.31084417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27135385" y3="-5.15508303" z3="10.60561223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23981368" y3="-3.82915449" z3="10.02075885">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.14307236" y3="-3.94160077" z3="9.06449858">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19160563" y3="-4.19897336" z3="9.3085715">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.77522738" y3="-4.63782553" z3="8.29172868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a11" x3="-1.11261804" y3="-2.28097268" z3="7.70077978">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.85078807" y3="-0.52754648" z3="4.73127675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.12530176" y3="-0.04784687" z3="4.04307031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78155573" y3="0.0741837" z3="4.67008757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15350903" y3="-1.95026398" z3="4.26153537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83057137" y3="-2.41656593" z3="4.99831773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22354019" y3="-2.54977161" z3="4.29576254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78330385" y3="-2.05539497" z3="2.86922207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73411517" y3="-1.48723421" z3="2.85636383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05570581" y3="-3.11130419" z3="2.67823628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89138763" y3="-1.56423773" z3="1.7280406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07843535" y3="-2.09553045" z3="1.73263686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36394176" y3="-1.73179853" z3="0.74240163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67646454" y3="-0.48486058" z3="1.81687109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20654995" y3="-3.09802342" z3="7.52407838">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20526865" y3="-0.48721128" z3="7.32462649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17640431" y3="-2.63834856" z3="8.55174095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5064298" y3="2.88689473" z3="10.01459855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05064161" y3="3.7945614" z3="9.68819169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.47002993" y3="2.9378088" z3="9.64061972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.47307483" y3="2.89258077" z3="11.11951282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17133509" y3="1.6119264" z3="9.49376665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21554603" y3="1.56379085" z3="9.86252813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23440391" y3="1.6535501" z3="8.39456049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.43999648" y3="0.32896052" z3="9.8859202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.0858765" y3="-0.55158355" z3="9.76805458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16441623" y3="0.37972776" z3="10.96310914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14910419" y3="0.07992808" z3="9.1075987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53360673" y3="0.99193399" z3="8.64956948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31413196" y3="-0.91501413" z3="9.31547219">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7256,-3.228,11.4847;-1.7092,-2.1614,11.2155;-1.0702,-3.3684,12.3634;-2.7584,-3.4805,11.7919;-1.2719,-4.0859,10.3108;-1.2714,-5.1551,10.6056;-.2398,-3.8292,10.0208;-2.1431,-3.9416,9.0645;-3.1916,-4.199,9.3086;-1.7752,-4.6378,8.2917;-1.1126,-2.281,7.7008;-.2985,-.4611,6.1665;.6353,-1.0517,6.2141;-.0039,.5855,6.3885;-.8508,-.5275,4.7313;-.1253,-.0478,4.0431;-1.7816,.0742,4.6701;-1.1535,-1.9503,4.2615;-1.8306,-2.4166,4.9983;-.2235,-2.5498,4.2958;-1.7833,-2.0554,2.8692;-2.7341,-1.4872,2.8564;-2.0557,-3.1113,2.6782;-.8914,-1.5642,1.728;.0784,-2.0955,1.7326;-1.3639,-1.7318,.7424;-.6765,-.4849,1.8169;-.2065,-3.098,7.5241;-1.2192,-.9589,7.2373;-2.2053,-.4872,7.3246;-2.1764,-2.6383,8.5517;-1.5064,2.8869,10.0146;-2.0506,3.7946,9.6882;-.47,2.9378,9.6406;-1.4731,2.8926,11.1195;-2.1713,1.6119,9.4938;-3.2155,1.5638,9.8625;-2.2344,1.6536,8.3946;-1.44,.329,9.8859;-2.0859,-.5516,9.7681;-1.1644,.3797,10.9631;-.1491,.0799,9.1076;.5336,.9919,8.6496;.3141,-.915,9.3155;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605540545449</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">0.005402048175 0.000955397034 0.021806347965 0.008702753265</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033831056 -0.002112569 0.000177243 0.000289383 0.000600087 0.000987480 0.001137274 0.001752862 0.002420855 0.002888763 0.003971231 0.005078821 0.005154067 0.006124881 0.006918068 0.007847283 0.008529789 0.010634588 0.011941459 0.012680780 0.014407590 0.016041109 0.021890640 0.023805410 0.026574500 0.028136431 0.031406902 0.032380024 0.033924506 0.034656436 0.036290891 0.037431632 0.045169735 0.045975310 0.047093339 0.050985892 0.052162929 0.052564478 0.053675661 0.057237257 0.058595001 0.062182219 0.063488521 0.066319953 0.067646027 0.071355246 0.073834922 0.075654797 0.076189806 0.078116080 0.079512403 0.082182366 0.084475719 0.088554233 0.089220527 0.094610212 0.100036079 0.107023185 0.108771654 0.112435190 0.113592856 0.121204437 0.126922282 0.129597877 0.134106496 0.138049189 0.140333058 0.144356025 0.151508846 0.161491090 0.163834295 0.169883116 0.174326028 0.184049866 0.188477996 0.195916504 0.198596583 0.202084827 0.213176326 0.221107808 0.229523997 0.244973954 0.252374901 0.270850548 0.281005370 0.299987372 0.307591500 0.352536932 0.411066441 0.423348183 0.460708078 0.487747951 0.545477231 0.550986870 0.597885074 0.636979571 0.675451286 0.688660693 0.744304084 0.748796782 0.762052344 0.773059491 0.775243887 0.781367363 0.803806324 0.810035199 0.816157876 0.844518137 0.847946941 0.850248415 0.856086488 0.863293214 0.870397480 0.893226048 0.896074180 0.898133498 0.906234827 0.919720659 0.927752689 0.934727642 0.959486687 0.963505692 0.967756840 1.025474692 1.559877404 1.668573878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.71201107" y3="-3.22878308" z3="11.47913958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69219919" y3="-2.1587351" z3="11.21225572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.05034149" y3="-3.37310673" z3="12.35184206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74387037" y3="-3.4769012" z3="11.79091727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26984147" y3="-4.08772634" z3="10.29892694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26575966" y3="-5.15501741" z3="10.59255053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23969996" y3="-3.83285526" z3="10.0017912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15025929" y3="-3.93754534" z3="9.05943448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19829925" y3="-4.19133782" z3="9.31320304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.79047205" y3="-4.63361594" z3="8.28275821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12355337" y3="-2.27472269" z3="7.69625325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.30938347" y3="-0.45236124" z3="6.16595627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.62725641" y3="-1.03815637" z3="6.21540097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.01989708" y3="0.59606953" z3="6.38507917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.85960361" y3="-0.52619352" z3="4.73051629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.13455445" y3="-0.04661477" z3="4.04190574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79205311" y3="0.07238866" z3="4.66539863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15671009" y3="-1.95157896" z3="4.26421571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83852621" y3="-2.41637684" z3="4.9979041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22624587" y3="-2.54971172" z3="4.30772654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77634213" y3="-2.06363166" z3="2.86760132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72691735" y3="-1.49523316" z3="2.84467314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.04782524" y3="-3.1205295" z3="2.68049292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87628035" y3="-1.57946368" z3="1.72975014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09317475" y3="-2.11130097" z3="1.74396343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34213541" y3="-1.75258726" z3="0.74200637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66137638" y3="-0.4997547" z3="1.8131367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22064376" y3="-3.09350649" z3="7.51162776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22740023" y3="-0.9495918" z3="7.23895842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2131203" y3="-0.4773606" z3="7.3277851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18394608" y3="-2.63134665" z3="8.55129549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.50056894" y3="2.88889443" z3="10.025609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04685048" y3="3.79300091" z3="9.7041236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.47183408" y3="2.93920438" z3="9.6448486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.46942265" y3="2.89424006" z3="11.13392311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.16983309" y3="1.61780373" z3="9.50674478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.20740607" y3="1.57158985" z3="9.88222814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22920174" y3="1.65993595" z3="8.40201285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.44088401" y3="0.32955396" z3="9.8910802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1006609" y3="-0.54712502" z3="9.76786198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.15888389" y3="0.37155811" z3="10.9658921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15639672" y3="0.07797758" z3="9.10432696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52760851" y3="0.9898693" z3="8.64790378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.30480938" y3="-0.91992731" z3="9.31135124">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.712,-3.2288,11.4791;-1.6922,-2.1587,11.2123;-1.0503,-3.3731,12.3518;-2.7439,-3.4769,11.7909;-1.2698,-4.0877,10.2989;-1.2658,-5.155,10.5926;-.2397,-3.8329,10.0018;-2.1503,-3.9375,9.0594;-3.1983,-4.1913,9.3132;-1.7905,-4.6336,8.2828;-1.1236,-2.2747,7.6963;-.3094,-.4524,6.166;.6273,-1.0382,6.2154;-.0199,.5961,6.3851;-.8596,-.5262,4.7305;-.1346,-.0466,4.0419;-1.7921,.0724,4.6654;-1.1567,-1.9516,4.2642;-1.8385,-2.4164,4.9979;-.2262,-2.5497,4.3077;-1.7763,-2.0636,2.8676;-2.7269,-1.4952,2.8447;-2.0478,-3.1205,2.6805;-.8763,-1.5795,1.7298;.0932,-2.1113,1.744;-1.3421,-1.7526,.742;-.6614,-.4998,1.8131;-.2206,-3.0935,7.5116;-1.2274,-.9496,7.239;-2.2131,-.4774,7.3278;-2.1839,-2.6313,8.5513;-1.5006,2.8889,10.0256;-2.0469,3.793,9.7041;-.4718,2.9392,9.6448;-1.4694,2.8942,11.1339;-2.1698,1.6178,9.5067;-3.2074,1.5716,9.8822;-2.2292,1.6599,8.402;-1.4409,.3296,9.8911;-2.1007,-.5471,9.7679;-1.1589,.3716,10.9659;-.1564,.078,9.1043;.5276,.9899,8.6479;.3048,-.9199,9.3114;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605529012733</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">0.006936685728 0.001077910559 0.025400833399 0.008705238916</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033830797 -0.002348852 0.000148512 0.000291758 0.000600512 0.001018376 0.001148286 0.001758210 0.002423262 0.002889291 0.004000359 0.005075082 0.005222120 0.006147954 0.006923499 0.007922520 0.008588448 0.010637691 0.012068233 0.012671301 0.014587946 0.016067079 0.021890371 0.023928069 0.026611084 0.028154654 0.031457283 0.032382213 0.033980982 0.034655862 0.036399537 0.037456104 0.045167276 0.045977029 0.047092183 0.050997021 0.052169113 0.052579540 0.053669876 0.057237287 0.058595079 0.062183010 0.063586921 0.066458313 0.068257297 0.071376938 0.073854844 0.075655655 0.076186039 0.078123624 0.079515699 0.082179645 0.084481468 0.088986062 0.090316316 0.094632999 0.100039517 0.107027248 0.108772917 0.112435405 0.113591483 0.121202365 0.126951551 0.129608641 0.134118274 0.138076121 0.140520190 0.144356065 0.151810129 0.161493917 0.163832168 0.169908079 0.174327430 0.184373071 0.188704664 0.195945635 0.198690592 0.202096540 0.213186482 0.221105524 0.229595300 0.244960619 0.252438856 0.270816357 0.281067352 0.299995803 0.307589167 0.352525472 0.411864909 0.423347530 0.460706763 0.487769422 0.545742931 0.551068692 0.597887853 0.637005477 0.675552909 0.688688606 0.744307045 0.748796855 0.762066049 0.773070297 0.775681839 0.781367462 0.803806546 0.810138148 0.816160536 0.844550106 0.848398714 0.850335412 0.856100343 0.863298458 0.870542437 0.894404027 0.896768305 0.898147399 0.906262542 0.919727247 0.930896794 0.934725463 0.960415558 0.963515223 0.967819511 1.025515445 1.559880672 1.668711415</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69643645" y3="-3.22600449" z3="11.47635343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67988861" y3="-2.15827363" z3="11.20848219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.02494065" y3="-3.37058289" z3="12.34262083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.72474547" y3="-3.47497834" z3="11.80059958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26749007" y3="-4.08515111" z3="10.28856137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2671966" y3="-5.15492076" z3="10.58002795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23885261" y3="-3.83332136" z3="9.98210057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16058835" y3="-3.93009071" z3="9.0562175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20803143" y3="-4.17785437" z3="9.31614637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.81120337" y3="-4.62857135" z3="8.27516967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13267664" y3="-2.26827832" z3="7.69245483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31780034" y3="-0.4448744" z3="6.16404598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.62091148" y3="-1.02677216" z3="6.21476198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.03206014" y3="0.60481745" z3="6.37979359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86774256" y3="-0.52519755" z3="4.7290443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.14430632" y3="-0.04430059" z3="4.0397034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80273564" y3="0.0690028" z3="4.66229235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1583848" y3="-1.9526969" z3="4.26596868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84330483" y3="-2.41696176" z3="4.996806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2267363" y3="-2.54803724" z3="4.31719035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76924209" y3="-2.07171043" z3="2.86643101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72018421" y3="-1.50451143" z3="2.83444616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0387091" y3="-3.12937938" z3="2.68284788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.86248099" y3="-1.59307953" z3="1.73202862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.107818" y3="-2.12305889" z3="1.75579412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32189599" y3="-1.77312914" z3="0.74263039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64972325" y3="-0.51281211" z3="1.80997203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23369737" y3="-3.08985744" z3="7.50156084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.23294629" y3="-0.94090729" z3="7.24007463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21771584" y3="-0.46700403" z3="7.3312462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19093295" y3="-2.62322179" z3="8.55002745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.49765847" y3="2.88420479" z3="10.04045482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03836842" y3="3.79773774" z3="9.72447892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.46226911" y3="2.93051012" z3="9.66049314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.45559345" y3="2.88041736" z3="11.14405849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17341185" y3="1.61794974" z3="9.51227839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21688346" y3="1.5735278" z3="9.88675848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24259427" y3="1.66962522" z3="8.41347899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.44662276" y3="0.32850074" z3="9.88937965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10068827" y3="-0.54628171" z3="9.76926792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16308832" y3="0.36743362" z3="10.96620923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16197942" y3="0.07725244" z3="9.09865197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52519157" y3="0.98990299" z3="8.64513659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29952424" y3="-0.91967437" z3="9.30632601">
                           <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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6964,-3.226,11.4764;-1.6799,-2.1583,11.2085;-1.0249,-3.3706,12.3426;-2.7247,-3.475,11.8006;-1.2675,-4.0852,10.2886;-1.2672,-5.1549,10.58;-.2389,-3.8333,9.9821;-2.1606,-3.9301,9.0562;-3.208,-4.1779,9.3161;-1.8112,-4.6286,8.2752;-1.1327,-2.2683,7.6925;-.3178,-.4449,6.164;.6209,-1.0268,6.2148;-.0321,.6048,6.3798;-.8677,-.5252,4.729;-.1443,-.0443,4.0397;-1.8027,.069,4.6623;-1.1584,-1.9527,4.266;-1.8433,-2.417,4.9968;-.2267,-2.548,4.3172;-1.7692,-2.0717,2.8664;-2.7202,-1.5045,2.8344;-2.0387,-3.1294,2.6828;-.8625,-1.5931,1.732;.1078,-2.1231,1.7558;-1.3219,-1.7731,.7426;-.6497,-.5128,1.81;-.2337,-3.0899,7.5016;-1.2329,-.9409,7.2401;-2.2177,-.467,7.3312;-2.1909,-2.6232,8.55;-1.4977,2.8842,10.0405;-2.0384,3.7977,9.7245;-.4623,2.9305,9.6605;-1.4556,2.8804,11.1441;-2.1734,1.6179,9.5123;-3.2169,1.5735,9.8868;-2.2426,1.6696,8.4135;-1.4466,.3285,9.8894;-2.1007,-.5463,9.7693;-1.1631,.3674,10.9662;-.162,.0773,9.0987;.5252,.9899,8.6451;.2995,-.9197,9.3063;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605519746728</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">0.006441599551 0.001078055250 0.027038461632 0.008703622440</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033834412 -0.002535258 0.000182305 0.000298346 0.000629361 0.001025299 0.001147091 0.001816287 0.002442588 0.002889181 0.004077168 0.005090638 0.005274437 0.006207849 0.006945287 0.008088379 0.008582288 0.010634656 0.012138411 0.012730065 0.014664816 0.016065214 0.021897856 0.024001678 0.026627312 0.028207067 0.031521853 0.032385789 0.033999118 0.034655771 0.036529058 0.037484564 0.045213674 0.045978547 0.047093362 0.051016816 0.052190649 0.052644139 0.053671731 0.057242219 0.058593775 0.062204280 0.063580470 0.066489007 0.068634643 0.071503626 0.073876361 0.075654123 0.076245622 0.078134673 0.079569798 0.082178885 0.084523332 0.089020633 0.092094648 0.094690732 0.100046415 0.107030853 0.108771979 0.112435635 0.113598553 0.121212593 0.126961976 0.129643830 0.134133462 0.138095666 0.140886740 0.144358613 0.152290229 0.161494013 0.163870985 0.169935925 0.174327749 0.184663573 0.188853545 0.195941335 0.198697116 0.202095176 0.213185767 0.221115361 0.229726883 0.244959850 0.252456758 0.270805667 0.281187525 0.300056584 0.307626172 0.352594818 0.412355624 0.423353812 0.460711249 0.487769228 0.545877870 0.551162965 0.597890064 0.637014707 0.675615908 0.688709940 0.744310032 0.748796871 0.762149166 0.773099395 0.776875691 0.781373281 0.803806930 0.810242355 0.816165852 0.844604582 0.848571805 0.850345209 0.856099312 0.863311498 0.870961092 0.894988937 0.897303686 0.898147422 0.906274230 0.919761436 0.934368153 0.934756501 0.961772958 0.963590785 0.968036505 1.025616187 1.559885786 1.668815163</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67660187" y3="-3.22890708" z3="11.4668849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65490814" y3="-2.15950221" z3="11.20070346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.99790219" y3="-3.37802399" z3="12.32568862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70326063" y3="-3.47113495" z3="11.8014482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26438396" y3="-4.08796382" z3="10.27923895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26799185" y3="-5.15755273" z3="10.5692089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23677635" y3="-3.84289801" z3="9.96297839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16611944" y3="-3.92807927" z3="9.05665924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21076405" y3="-4.17466965" z3="9.32875454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.82637938" y3="-4.62378175" z3="8.27096977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.14636313" y3="-2.26554278" z3="7.68920999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.32809872" y3="-0.4406692" z3="6.16498438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.61157061" y3="-1.02137339" z3="6.21977554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.04407265" y3="0.60982857" z3="6.38030246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87374403" y3="-0.52448709" z3="4.72817809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1482174" y3="-0.04513806" z3="4.03972732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80883165" y3="0.06927043" z3="4.65643897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16223013" y3="-1.95348043" z3="4.2685267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85183362" y3="-2.41475781" z3="4.9967176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2312858" y3="-2.54922265" z3="4.32843415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.76378001" y3="-2.07697339" z3="2.86515025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71313731" y3="-1.50762159" z3="2.82425296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.03410564" y3="-3.13508579" z3="2.68395158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84747913" y3="-1.60453647" z3="1.73515646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12123326" y3="-2.13682204" z3="1.76837716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2996078" y3="-1.78716394" z3="0.74254692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63266537" y3="-0.52417347" z3="1.81094609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.24935829" y3="-3.08727356" z3="7.4926999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.24505871" y3="-0.93627576" z3="7.24057648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22916756" y3="-0.46132355" z3="7.33216954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20064778" y3="-2.62195935" z3="8.54990757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.49003009" y3="2.8877082" z3="10.0490384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02996965" y3="3.80078225" z3="9.73996278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.46189813" y3="2.93524354" z3="9.66534359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.45469263" y3="2.87859916" z3="11.158525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17433301" y3="1.62730925" z3="9.51875403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21172195" y3="1.58398733" z3="9.8957494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23733729" y3="1.68217713" z3="8.4148683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45300246" y3="0.33108171" z3="9.89112977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11600644" y3="-0.54073831" z3="9.7692494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16391888" y3="0.36808141" z3="10.96309554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1737154" y3="0.07601304" z3="9.09663726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5139299" y3="0.98807059" z3="8.64490079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28630295" y3="-0.92163316" z3="9.3045535">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6766,-3.2289,11.4669;-1.6549,-2.1595,11.2007;-.9979,-3.378,12.3257;-2.7033,-3.4711,11.8014;-1.2644,-4.088,10.2792;-1.268,-5.1576,10.5692;-.2368,-3.8429,9.963;-2.1661,-3.9281,9.0567;-3.2108,-4.1747,9.3288;-1.8264,-4.6238,8.271;-1.1464,-2.2655,7.6892;-.3281,-.4407,6.165;.6116,-1.0214,6.2198;-.0441,.6098,6.3803;-.8737,-.5245,4.7282;-.1482,-.0451,4.0397;-1.8088,.0693,4.6564;-1.1622,-1.9535,4.2685;-1.8518,-2.4148,4.9967;-.2313,-2.5492,4.3284;-1.7638,-2.077,2.8652;-2.7131,-1.5076,2.8243;-2.0341,-3.1351,2.684;-.8475,-1.6045,1.7352;.1212,-2.1368,1.7684;-1.2996,-1.7872,.7425;-.6327,-.5242,1.8109;-.2494,-3.0873,7.4927;-1.2451,-.9363,7.2406;-2.2292,-.4613,7.3322;-2.2006,-2.622,8.5499;-1.49,2.8877,10.049;-2.03,3.8008,9.74;-.4619,2.9352,9.6653;-1.4547,2.8786,11.1585;-2.1743,1.6273,9.5188;-3.2117,1.584,9.8957;-2.2373,1.6822,8.4149;-1.453,.3311,9.8911;-2.116,-.5407,9.7692;-1.1639,.3681,10.9631;-.1737,.076,9.0966;.5139,.9881,8.6449;.2863,-.9216,9.3046;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605517456580</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">0.006653553498 0.001118339324 0.032940093326 0.008705635840</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033833873 -0.002447906 0.000166054 0.000296905 0.000622957 0.001062245 0.001195834 0.001822321 0.002444751 0.002890937 0.004073910 0.005210479 0.005262348 0.006222433 0.006958589 0.008148953 0.008583339 0.010632011 0.012158548 0.012903266 0.014668324 0.016070170 0.021919052 0.023984404 0.026624559 0.028273245 0.031531696 0.032385469 0.034003058 0.034655613 0.036606612 0.037503544 0.045362016 0.045998478 0.047104400 0.051043869 0.052210949 0.052713405 0.053672740 0.057244042 0.058592864 0.062230358 0.063642312 0.066492856 0.068666852 0.071694068 0.073910348 0.075648639 0.076300466 0.078145497 0.079742912 0.082178682 0.084632857 0.089024108 0.093219939 0.094769824 0.100053811 0.107033909 0.108777227 0.112435862 0.113619523 0.121243252 0.126966908 0.129717919 0.134140258 0.138110739 0.141257160 0.144359749 0.152946003 0.161511400 0.163996905 0.169940902 0.174327780 0.184940603 0.188958687 0.195949076 0.198711169 0.202196869 0.213187353 0.221120341 0.230022386 0.244965234 0.252472095 0.270854682 0.281218357 0.300184120 0.307680500 0.352818862 0.412465556 0.423355410 0.460728082 0.487778531 0.545884510 0.551209659 0.597890322 0.637022879 0.675754966 0.688717394 0.744314618 0.748796868 0.762285346 0.773129870 0.778110656 0.781381177 0.803806994 0.810242960 0.816165739 0.845037928 0.848687217 0.850346618 0.856098250 0.863334139 0.871452503 0.895309178 0.897584542 0.898158658 0.906288938 0.919781718 0.934692984 0.937738312 0.963187678 0.964036666 0.968445079 1.025626184 1.559889363 1.669139310</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.653382" y3="-3.23033947" z3="11.46332923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.62794584" y3="-2.16270691" z3="11.19519703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.9649621" y3="-3.38528605" z3="12.3139195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67748343" y3="-3.46461741" z3="11.80879251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26291491" y3="-4.09570483" z3="10.26606947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27094087" y3="-5.16384587" z3="10.55744617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23769362" y3="-3.85848138" z3="9.93911122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17759065" y3="-3.9256167" z3="9.05314771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22210904" y3="-4.16382735" z3="9.3333025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85152838" y3="-4.6250075" z3="8.26280305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.15529574" y3="-2.26169882" z3="7.68781958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.33628875" y3="-0.43574749" z3="6.16683829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.60451259" y3="-1.01396603" z3="6.2230389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.05508915" y3="0.61567908" z3="6.38031292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.87908772" y3="-0.52368664" z3="4.7295313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15180499" y3="-0.04573633" z3="4.04206695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81399172" y3="0.06971925" z3="4.65372556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16580287" y3="-1.95386099" z3="4.27132559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86108579" y3="-2.41302854" z3="4.99590688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23603554" y3="-2.55052164" z3="4.3391686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75805478" y3="-2.08028618" z3="2.86399906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.70578683" y3="-1.50876177" z3="2.81475148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="-2.03000121" y3="-3.1383196" z3="2.68441917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83335555" y3="-1.614418" z3="1.73820802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13303213" y3="-2.1502111" z3="1.77850122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28046071" y3="-1.79830489" z3="0.74390157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.61494025" y3="-0.53478219" z3="1.81145507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.26256843" y3="-3.08705978" z3="7.48303503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2515391" y3="-0.93065543" z3="7.2432662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23466754" y3="-0.45379261" z3="7.33742106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20621196" y3="-2.61490687" z3="8.55423101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.49351074" y3="2.89084814" z3="10.05159857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0315324" y3="3.80748146" z3="9.74341328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.4611887" y3="2.9312808" z3="9.66462907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.44520351" y3="2.88491337" z3="11.15404419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.17524369" y3="1.63095247" z3="9.52400275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2168587" y3="1.5945529" z3="9.90234528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24551406" y3="1.68377186" z3="8.42532013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45764454" y3="0.33476112" z3="9.89396491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12307416" y3="-0.53423353" z3="9.77072976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.17279266" y3="0.36611921" z3="10.97185158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1777693" y3="0.0762946" z3="9.09928813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51490476" y3="0.98619412" z3="8.64818614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27814064" y3="-0.92376917" z3="9.30695719">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6534,-3.2303,11.4633;-1.6279,-2.1627,11.1952;-.965,-3.3853,12.3139;-2.6775,-3.4646,11.8088;-1.2629,-4.0957,10.2661;-1.2709,-5.1638,10.5574;-.2377,-3.8585,9.9391;-2.1776,-3.9256,9.0531;-3.2221,-4.1638,9.3333;-1.8515,-4.625,8.2628;-1.1553,-2.2617,7.6878;-.3363,-.4357,6.1668;.6045,-1.014,6.223;-.0551,.6157,6.3803;-.8791,-.5237,4.7295;-.1518,-.0457,4.0421;-1.814,.0697,4.6537;-1.1658,-1.9539,4.2713;-1.8611,-2.413,4.9959;-.236,-2.5505,4.3392;-1.7581,-2.0803,2.864;-2.7058,-1.5088,2.8148;-2.03,-3.1383,2.6844;-.8334,-1.6144,1.7382;.133,-2.1502,1.7785;-1.2805,-1.7983,.7439;-.6149,-.5348,1.8115;-.2626,-3.0871,7.483;-1.2515,-.9307,7.2433;-2.2347,-.4538,7.3374;-2.2062,-2.6149,8.5542;-1.4935,2.8908,10.0516;-2.0315,3.8075,9.7434;-.4612,2.9313,9.6646;-1.4452,2.8849,11.154;-2.1752,1.631,9.524;-3.2169,1.5946,9.9023;-2.2455,1.6838,8.4253;-1.4576,.3348,9.894;-2.1231,-.5342,9.7707;-1.1728,.3661,10.9719;-.1778,.0763,9.0993;.5149,.9862,8.6482;.2781,-.9238,9.307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605511375760</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">0.005324852860 0.001159774980 0.034014514394 0.008704650941</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033832735 -0.002600598 0.000150400 0.000296342 0.000611905 0.001060026 0.001201072 0.001836316 0.002443093 0.002901734 0.004072778 0.005242908 0.005405908 0.006222137 0.006962007 0.008164309 0.008586375 0.010632985 0.012164652 0.012941833 0.014680970 0.016091059 0.021932236 0.024030494 0.026645080 0.028333718 0.031542095 0.032385653 0.034007649 0.034655423 0.036631509 0.037513572 0.045529061 0.046066830 0.047118353 0.051065700 0.052228007 0.052775968 0.053721985 0.057245100 0.058602450 0.062294603 0.063927574 0.066493290 0.068680485 0.071724753 0.073968140 0.075642259 0.076311652 0.078167720 0.080036226 0.082175416 0.084777479 0.089024000 0.093607498 0.094824179 0.100060347 0.107035091 0.108788455 0.112435975 0.113651595 0.121339164 0.126966299 0.129847996 0.134141368 0.138110825 0.141571101 0.144363243 0.153757296 0.161565770 0.164194138 0.169942478 0.174327906 0.185262896 0.189054345 0.196039035 0.199011289 0.202543243 0.213187556 0.221251609 0.230658081 0.245119632 0.252543765 0.270821993 0.281280904 0.300331035 0.307730492 0.352991791 0.412472709 0.423365673 0.460800173 0.487789842 0.545925250 0.551209893 0.597893931 0.637025034 0.676026606 0.688807056 0.744314602 0.748796822 0.762536835 0.773150407 0.779936468 0.781425012 0.803808187 0.810376386 0.816178528 0.845684860 0.848737969 0.850353447 0.856108486 0.863372736 0.872010002 0.895514736 0.897579825 0.898222272 0.906288209 0.919813797 0.934694241 0.939928264 0.963399705 0.965651652 0.969213898 1.025625578 1.559935881 1.669167185</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62872479" y3="-3.23329521" z3="11.45468526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59393133" y3="-2.16412792" z3="11.18718439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.93234748" y3="-3.39444235" z3="12.29740981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6518485" y3="-3.45684763" z3="11.81404178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25953157" y3="-4.10039054" z3="10.25735415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27882254" y3="-5.17121112" z3="10.54692625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23467119" y3="-3.87450295" z3="9.91767243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18742017" y3="-3.92296075" z3="9.05436967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22955634" y3="-4.15698307" z3="9.34661609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.8738703" y3="-4.62103999" z3="8.25892035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.16596908" y3="-2.26054549" z3="7.68741594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.34424751" y3="-0.43320959" z3="6.16876962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59764762" y3="-1.00941228" z3="6.22682216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.06504014" y3="0.61868627" z3="6.38221374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88434241" y3="-0.52235119" z3="4.73044796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15622396" y3="-0.04436174" z3="4.04402564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81940975" y3="0.07032045" z3="4.65315766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16983193" y3="-1.95290401" z3="4.27338938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86983237" y3="-2.40959777" z3="4.99452509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24137023" y3="-2.55051167" z3="4.34846735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75340432" y3="-2.08161797" z3="2.86302782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69886129" y3="-1.50717904" z3="2.80564551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.02757374" y3="-3.13907358" z3="2.68505688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81971793" y3="-1.62263095" z3="1.74211272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14479254" y3="-2.16151841" z3="1.79058447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26094149" y3="-1.8081559" z3="0.7453348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.59801031" y3="-0.543594" z3="1.81356464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.27450846" y3="-3.08594161" z3="7.48264762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26157878" y3="-0.93017591" z3="7.24324175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24323498" y3="-0.45117613" z3="7.33985663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21589862" y3="-2.61468439" z3="8.55381934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.48692785" y3="2.89392592" z3="10.05308353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0239656" y3="3.81053404" z3="9.74652404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.45926121" y3="2.93722273" z3="9.66601535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.44718981" y3="2.88226947" z3="11.16222377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18116307" y3="1.63711619" z3="9.52307431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.21944974" y3="1.60102712" z3="9.90021026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24493907" y3="1.69276553" z3="8.42001022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46766828" y3="0.33665062" z3="9.89687329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13123501" y3="-0.53136486" z3="9.77601515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.1782405" y3="0.37280836" z3="10.96768895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18609226" y3="0.07479238" z3="9.10465292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50854066" y3="0.98246159" z3="8.65444175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2675113" y3="-0.92538532" z3="9.31225244">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6287,-3.2333,11.4547;-1.5939,-2.1641,11.1872;-.9323,-3.3944,12.2974;-2.6518,-3.4568,11.814;-1.2595,-4.1004,10.2574;-1.2788,-5.1712,10.5469;-.2347,-3.8745,9.9177;-2.1874,-3.923,9.0544;-3.2296,-4.157,9.3466;-1.8739,-4.621,8.2589;-1.166,-2.2605,7.6874;-.3442,-.4332,6.1688;.5976,-1.0094,6.2268;-.065,.6187,6.3822;-.8843,-.5224,4.7304;-.1562,-.0444,4.044;-1.8194,.0703,4.6532;-1.1698,-1.9529,4.2734;-1.8698,-2.4096,4.9945;-.2414,-2.5505,4.3485;-1.7534,-2.0816,2.863;-2.6989,-1.5072,2.8056;-2.0276,-3.1391,2.6851;-.8197,-1.6226,1.7421;.1448,-2.1615,1.7906;-1.2609,-1.8082,.7453;-.598,-.5436,1.8136;-.2745,-3.0859,7.4826;-1.2616,-.9302,7.2432;-2.2432,-.4512,7.3399;-2.2159,-2.6147,8.5538;-1.4869,2.8939,10.0531;-2.024,3.8105,9.7465;-.4593,2.9372,9.666;-1.4472,2.8823,11.1622;-2.1812,1.6371,9.5231;-3.2194,1.601,9.9002;-2.2449,1.6928,8.42;-1.4677,.3367,9.8969;-2.1312,-.5314,9.776;-1.1782,.3728,10.9677;-.1861,.0748,9.1047;.5085,.9825,8.6544;.2675,-.9254,9.3123;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605516056963</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">0.004442913892 0.001129704648 0.034564351618 0.008702630523</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033832087 -0.002555835 0.000171335 0.000303150 0.000616462 0.001066905 0.001208231 0.001834429 0.002441056 0.002913584 0.004076507 0.005243027 0.005507154 0.006232205 0.006964543 0.008161457 0.008622705 0.010647575 0.012170237 0.012951361 0.014717924 0.016107472 0.021934938 0.024094385 0.026691990 0.028363860 0.031540416 0.032385849 0.034040093 0.034655410 0.036634046 0.037514957 0.045619248 0.046134776 0.047131870 0.051080665 0.052233934 0.052809940 0.053774497 0.057244083 0.058602711 0.062327666 0.064388047 0.066494122 0.068750398 0.071714964 0.074014279 0.075640272 0.076310671 0.078175859 0.080204201 0.082173385 0.084840724 0.089029506 0.093823595 0.094850721 0.100067699 0.107036972 0.108794303 0.112436301 0.113650689 0.121397060 0.126965696 0.130005772 0.134141293 0.138116079 0.141672159 0.144398838 0.154419772 0.161647137 0.164474285 0.169942743 0.174330243 0.185433103 0.189093048 0.196098374 0.199444297 0.203352835 0.213187299 0.221399451 0.231422862 0.245289128 0.252593397 0.270798061 0.281291041 0.300312284 0.307770358 0.353120327 0.412475297 0.423385902 0.460905056 0.487804105 0.546202411 0.551252047 0.597907433 0.637029575 0.676519953 0.689064567 0.744315187 0.748797434 0.762697514 0.773163949 0.781204033 0.781942965 0.803810000 0.811188446 0.816239381 0.846241847 0.848777937 0.850353452 0.856113905 0.863417316 0.872537624 0.895617220 0.897703048 0.898378355 0.906287161 0.919834094 0.934695632 0.941355120 0.963462168 0.966842236 0.970248237 1.025747550 1.560048577 1.669285517</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60320891" y3="-3.2366388" z3="11.45066994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56086981" y3="-2.17066251" z3="11.17905083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.89778313" y3="-3.40406938" z3="12.28497016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62386181" y3="-3.44825715" z3="11.8213569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25867249" y3="-4.11164841" z3="10.24814759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28350983" y3="-5.17890783" z3="10.54099796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23622374" y3="-3.89649472" z3="9.89795907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19519556" y3="-3.92414158" z3="9.05598618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23616971" y3="-4.15139074" z3="9.35779814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89522796" y3="-4.62372002" z3="8.25598859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1752147" y3="-2.26091503" z3="7.68808324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.35088024" y3="-0.43310563" z3="6.17288441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59043947" y3="-1.01035262" z3="6.23347478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.07131612" y3="0.61849241" z3="6.38755376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88664054" y3="-0.52119422" z3="4.73281075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15470526" y3="-0.04541313" z3="4.04857471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82008845" y3="0.07395054" z3="4.65149137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17417096" y3="-1.9512227" z3="4.27562356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.87930976" y3="-2.40501635" z3="4.99370877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24803856" y3="-2.55165656" z3="4.35623463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75065797" y3="-2.07910433" z3="2.86218853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69261879" y3="-1.49962425" z3="2.79860845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0294908" y3="-3.13550953" z3="2.68418107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8077298" y3="-1.6265303" z3="1.74603552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15316162" y3="-2.17103989" z3="1.80080635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24401932" y3="-1.81048427" z3="0.74673651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.58008595" y3="-0.54864871" z3="1.81775615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.28702257" y3="-3.08979506" z3="7.47463708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26983095" y3="-0.92917607" z3="7.24587252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2507314" y3="-0.44908972" z3="7.34357025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22107179" y3="-2.61193224" z3="8.5618514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.49180337" y3="2.89907467" z3="10.04839832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02680016" y3="3.8172039" z3="9.74077478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.46002248" y3="2.93714599" z3="9.66084865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.4434069" y3="2.89237299" z3="11.15197338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18035716" y3="1.64205518" z3="9.52145229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.22315188" y3="1.61134518" z3="9.89573993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24581051" y3="1.69327283" z3="8.42113966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47159275" y3="0.34244387" z3="9.8978392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.144568" y3="-0.52336111" z3="9.77290966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.19210745" y3="0.37525682" z3="10.97751001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19157721" y3="0.0753176" z3="9.11006065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50769467" y3="0.97972674" z3="8.659668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25588719" y3="-0.92916854" z3="9.31844912">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6032,-3.2366,11.4507;-1.5609,-2.1707,11.1791;-.8978,-3.4041,12.285;-2.6239,-3.4483,11.8214;-1.2587,-4.1116,10.2481;-1.2835,-5.1789,10.541;-.2362,-3.8965,9.898;-2.1952,-3.9241,9.056;-3.2362,-4.1514,9.3578;-1.8952,-4.6237,8.256;-1.1752,-2.2609,7.6881;-.3509,-.4331,6.1729;.5904,-1.0104,6.2335;-.0713,.6185,6.3876;-.8866,-.5212,4.7328;-.1547,-.0454,4.0486;-1.8201,.074,4.6515;-1.1742,-1.9512,4.2756;-1.8793,-2.405,4.9937;-.248,-2.5517,4.3562;-1.7507,-2.0791,2.8622;-2.6926,-1.4996,2.7986;-2.0295,-3.1355,2.6842;-.8077,-1.6265,1.746;.1532,-2.171,1.8008;-1.244,-1.8105,.7467;-.5801,-.5486,1.8178;-.287,-3.0898,7.4746;-1.2698,-.9292,7.2459;-2.2507,-.4491,7.3436;-2.2211,-2.6119,8.5619;-1.4918,2.8991,10.0484;-2.0268,3.8172,9.7408;-.46,2.9371,9.6608;-1.4434,2.8924,11.152;-2.1804,1.6421,9.5215;-3.2232,1.6113,9.8957;-2.2458,1.6933,8.4211;-1.4716,.3424,9.8978;-2.1446,-.5234,9.7729;-1.1921,.3753,10.9775;-.1916,.0753,9.1101;.5077,.9797,8.6597;.2559,-.9292,9.3184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605523545698</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">0.004498207394 0.001049994777 0.037243530847 0.008701745419</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033832707 -0.002214726 0.000148935 0.000301304 0.000619160 0.001076321 0.001237095 0.001837033 0.002439571 0.002921706 0.004071610 0.005252547 0.005507579 0.006248200 0.006967370 0.008157706 0.008705142 0.010670721 0.012188515 0.012975723 0.014749350 0.016110777 0.021937360 0.024104408 0.026724300 0.028368893 0.031542190 0.032388863 0.034092596 0.034655579 0.036635703 0.037516819 0.045637955 0.046174752 0.047142148 0.051081132 0.052234019 0.052828160 0.053852333 0.057242805 0.058608007 0.062358187 0.064849044 0.066501727 0.068866267 0.071790504 0.074041512 0.075632143 0.076306640 0.078178081 0.080349377 0.082177145 0.084850287 0.089050416 0.094000951 0.094864709 0.100075489 0.107039053 0.108793622 0.112436439 0.113648931 0.121426675 0.126966397 0.130142692 0.134141274 0.138120639 0.141698613 0.144456301 0.154766112 0.161696804 0.164772537 0.169941944 0.174337295 0.185502959 0.189100487 0.196128468 0.199697288 0.204306865 0.213185927 0.221685543 0.232186896 0.245436601 0.252638764 0.270775572 0.281402532 0.300296097 0.307849195 0.353186942 0.412483031 0.423441640 0.461014931 0.487813115 0.546584426 0.551324864 0.597925102 0.637052082 0.676950751 0.689305629 0.744315057 0.748797607 0.762780022 0.773167740 0.781316790 0.783608199 0.803811758 0.812434284 0.816362432 0.846494348 0.848779560 0.850359298 0.856186743 0.863440524 0.872996660 0.895645731 0.897975150 0.898889917 0.906289829 0.919859647 0.934699880 0.942215792 0.963504256 0.967521252 0.971048754 1.025862157 1.560271852 1.669278601</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.57871844" y3="-3.24146744" z3="11.44344827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52362628" y3="-2.17382646" z3="11.17228338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.86943111" y3="-3.41844017" z3="12.27175136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59979287" y3="-3.43771443" z3="11.82378546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25616038" y3="-4.12160013" z3="10.24037813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29417588" y3="-5.19041991" z3="10.5344973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23455808" y3="-3.91933192" z3="9.87816238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.20529131" y3="-3.92524769" z3="9.05673125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24517424" y3="-4.14524559" z3="9.36773481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9184488" y3="-4.62720318" z3="8.25409706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.17963799" y3="-2.26224852" z3="7.69126429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.35442975" y3="-0.43336349" z3="6.17724459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.58654775" y3="-1.01079183" z3="6.23731666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.0746108" y3="0.61799183" z3="6.39349188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88880179" y3="-0.51897231" z3="4.73667322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15525643" y3="-0.04444066" z3="4.05371865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82053001" y3="0.07841214" z3="4.65514513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17946252" y3="-1.94818483" z3="4.27840768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.88982632" y3="-2.39912151" z3="4.99330167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25598355" y3="-2.55219867" z3="4.36391888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.74941817" y3="-2.07418246" z3="2.86205199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.68771604" y3="-1.48914889" z3="2.79293105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.03364316" y3="-3.12912965" z3="2.68370716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79829826" y3="-1.6288866" z3="1.75005707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15846533" y3="-2.18014185" z3="1.80965771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23140372" y3="-1.8105074" z3="0.74914093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56343563" y3="-0.55255811" z3="1.82180536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2911425" y3="-3.08997032" z3="7.48261502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27548808" y3="-0.93305853" z3="7.24670168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25483058" y3="-0.4500334" z3="7.34767684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22599313" y3="-2.61376042" z3="8.56338235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.4922919" y3="2.90510963" z3="10.03699703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02801611" y3="3.82048257" z3="9.72441948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.46421828" y3="2.94315249" z3="9.6492135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.45101731" y3="2.90242967" z3="11.14472788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.1864838" y3="1.64620198" z3="9.51617387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2262969" y3="1.61880022" z3="9.89046147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24716618" y3="1.69144033" z3="8.41375042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48147694" y3="0.3453682" z3="9.90243381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1452451" y3="-0.5209167" z3="9.78270192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.19992332" y3="0.3861373" z3="10.97541113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19406951" y3="0.07312266" z3="9.12229931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50844028" y3="0.97333681" z3="8.67105447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.24967603" y3="-0.93048543" z3="9.32964935">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5787,-3.2415,11.4434;-1.5236,-2.1738,11.1723;-.8694,-3.4184,12.2718;-2.5998,-3.4377,11.8238;-1.2562,-4.1216,10.2404;-1.2942,-5.1904,10.5345;-.2346,-3.9193,9.8782;-2.2053,-3.9252,9.0567;-3.2452,-4.1452,9.3677;-1.9184,-4.6272,8.2541;-1.1796,-2.2622,7.6913;-.3544,-.4334,6.1772;.5865,-1.0108,6.2373;-.0746,.618,6.3935;-.8888,-.519,4.7367;-.1553,-.0444,4.0537;-1.8205,.0784,4.6551;-1.1795,-1.9482,4.2784;-1.8898,-2.3991,4.9933;-.256,-2.5522,4.3639;-1.7494,-2.0742,2.8621;-2.6877,-1.4891,2.7929;-2.0336,-3.1291,2.6837;-.7983,-1.6289,1.7501;.1585,-2.1801,1.8097;-1.2314,-1.8105,.7491;-.5634,-.5526,1.8218;-.2911,-3.09,7.4826;-1.2755,-.9331,7.2467;-2.2548,-.45,7.3477;-2.226,-2.6138,8.5634;-1.4923,2.9051,10.037;-2.028,3.8205,9.7244;-.4642,2.9432,9.6492;-1.451,2.9024,11.1447;-2.1865,1.6462,9.5162;-3.2263,1.6188,9.8905;-2.2472,1.6914,8.4138;-1.4815,.3454,9.9024;-2.1452,-.5209,9.7827;-1.1999,.3861,10.9754;-.1941,.0731,9.1223;.5084,.9733,8.6711;.2497,-.9305,9.3296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605533164038</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">0.004482962787 0.001024420110 0.033066649448 0.008705544297</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033833195 -0.001870054 0.000170256 0.000300909 0.000610089 0.001076361 0.001247547 0.001842905 0.002439337 0.002925128 0.004071137 0.005259123 0.005507227 0.006259711 0.006974711 0.008156798 0.008812802 0.010690619 0.012213237 0.013027666 0.014766340 0.016110237 0.021957929 0.024103363 0.026759883 0.028369794 0.031547456 0.032391077 0.034139768 0.034656023 0.036636796 0.037523288 0.045636336 0.046177882 0.047152627 0.051081288 0.052233829 0.052846555 0.053914120 0.057241985 0.058604307 0.062371677 0.065154236 0.066507916 0.068947608 0.071947490 0.074046001 0.075625143 0.076306048 0.078178908 0.080384859 0.082170952 0.084854032 0.089089291 0.094210861 0.094904362 0.100085438 0.107041524 0.108795340 0.112436629 0.113652057 0.121423668 0.126978635 0.130234955 0.134141562 0.138141156 0.141692968 0.144515717 0.154931408 0.161715962 0.165089457 0.169943288 0.174353423 0.185505929 0.189098995 0.196127671 0.199766241 0.205280617 0.213194472 0.221841681 0.232679311 0.245442416 0.252639203 0.270797476 0.282023922 0.300404114 0.307937465 0.353220033 0.412519616 0.423474068 0.461152074 0.487812522 0.546993340 0.551417321 0.597935057 0.637055177 0.677352169 0.689463280 0.744314980 0.748797804 0.762782955 0.773170609 0.781335152 0.784640594 0.803826557 0.814150405 0.816746439 0.846565401 0.848812863 0.850370183 0.856225267 0.863455963 0.873280571 0.895645747 0.898108599 0.899795034 0.906288638 0.919882875 0.934733283 0.942831618 0.963504543 0.967992872 0.971360948 1.026005111 1.560718578 1.669313683</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.55578222" y3="-3.24478487" z3="11.44034164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49055963" y3="-2.18125728" z3="11.16252815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.83838726" y3="-3.42637686" z3="12.26197454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57436857" y3="-3.42848955" z3="11.83247254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2552469" y3="-4.13185107" z3="10.23658392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30089811" y3="-5.19815514" z3="10.53354217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23545751" y3="-3.94171694" z3="9.8648723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21116723" y3="-3.92695916" z3="9.06201473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24917754" y3="-4.14201002" z3="9.38253473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.93613347" y3="-4.62837247" z3="8.25474173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18504285" y3="-2.26632411" z3="7.69427073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.35563747" y3="-0.43722677" z3="6.18290647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.58380604" y3="-1.01735048" z3="6.24336825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.07343542" y3="0.61283884" z3="6.40190836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.88752605" y3="-0.51756812" z3="4.74099047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.15051756" y3="-0.04456868" z3="4.06032745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81674046" y3="0.08387358" z3="4.65892248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18370526" y3="-1.94449469" z3="4.27975394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.89827139" y3="-2.39250848" z3="4.99205811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26374996" y3="-2.55314271" z3="4.36719417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.75004" y3="-2.06568721" z3="2.86186494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.683745" y3="-1.4740604" z3="2.79009743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0410727" y3="-3.1184023" z3="2.68192378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79181618" y3="-1.62628776" z3="1.75377191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16080462" y3="-2.18430704" z3="1.81642645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22233327" y3="-1.80391053" z3="0.75088172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.54939705" y3="-0.55178129" z3="1.82763259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.29939294" y3="-3.09860033" z3="7.47923376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27938201" y3="-0.93613778" z3="7.2501766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2583061" y3="-0.45346797" z3="7.3505673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23032707" y3="-2.6144908" z3="8.57080436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.4977738" y3="2.90933548" z3="10.02394783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03151976" y3="3.82438055" z3="9.7050069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.46516686" y3="2.94415597" z3="9.63998477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.45528119" y3="2.91252641" z3="11.12913442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18806839" y3="1.64766584" z3="9.50669653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23315329" y3="1.62344601" z3="9.87405473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24497135" y3="1.68712564" z3="8.40434983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48507761" y3="0.3501699" z3="9.9034931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15872826" y3="-0.51584173" z3="9.77899896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21599095" y3="0.39316104" z3="10.98464303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19815045" y3="0.0732859" z3="9.13186541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50991481" y3="0.96947567" z3="8.68105104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.23861183" y3="-0.93592097" z3="9.34245855">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5558,-3.2448,11.4403;-1.4906,-2.1813,11.1625;-.8384,-3.4264,12.262;-2.5744,-3.4285,11.8325;-1.2552,-4.1319,10.2366;-1.3009,-5.1982,10.5335;-.2355,-3.9417,9.8649;-2.2112,-3.927,9.062;-3.2492,-4.142,9.3825;-1.9361,-4.6284,8.2547;-1.185,-2.2663,7.6943;-.3556,-.4372,6.1829;.5838,-1.0174,6.2434;-.0734,.6128,6.4019;-.8875,-.5176,4.741;-.1505,-.0446,4.0603;-1.8167,.0839,4.6589;-1.1837,-1.9445,4.2798;-1.8983,-2.3925,4.9921;-.2637,-2.5531,4.3672;-1.75,-2.0657,2.8619;-2.6837,-1.4741,2.7901;-2.0411,-3.1184,2.6819;-.7918,-1.6263,1.7538;.1608,-2.1843,1.8164;-1.2223,-1.8039,.7509;-.5494,-.5518,1.8276;-.2994,-3.0986,7.4792;-1.2794,-.9361,7.2502;-2.2583,-.4535,7.3506;-2.2303,-2.6145,8.5708;-1.4978,2.9093,10.0239;-2.0315,3.8244,9.705;-.4652,2.9442,9.64;-1.4553,2.9125,11.1291;-2.1881,1.6477,9.5067;-3.2332,1.6234,9.8741;-2.245,1.6871,8.4043;-1.4851,.3502,9.9035;-2.1587,-.5158,9.779;-1.216,.3932,10.9846;-.1982,.0733,9.1319;.5099,.9695,8.6811;.2386,-.9359,9.3425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605545470178</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">0.003769936646 0.000861659953 0.032259869621 0.008704931472</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033823973 -0.001415237 0.000155625 0.000306531 0.000612577 0.001084226 0.001260526 0.001847541 0.002438845 0.002924072 0.004075695 0.005260988 0.005513883 0.006264104 0.006984934 0.008164384 0.008893825 0.010691046 0.012246481 0.013143481 0.014774613 0.016110010 0.021986137 0.024103831 0.026772117 0.028375930 0.031558375 0.032392397 0.034173190 0.034655956 0.036637656 0.037539344 0.045650650 0.046177795 0.047157737 0.051081835 0.052233656 0.052866173 0.053984626 0.057241507 0.058602599 0.062396273 0.065363361 0.066526485 0.069056634 0.072207093 0.074050475 0.075622931 0.076301843 0.078179820 0.080400475 0.082165599 0.084873596 0.089125140 0.094378966 0.094930641 0.100091704 0.107041763 0.108798274 0.112436788 0.113655660 0.121425570 0.126982390 0.130292022 0.134142379 0.138146072 0.141691344 0.144566637 0.154967779 0.161717489 0.165335948 0.169942125 0.174371392 0.185506995 0.189100971 0.196126346 0.199755502 0.205885570 0.213196291 0.222044595 0.232956302 0.245438626 0.252641730 0.270887652 0.282546970 0.300468907 0.308110859 0.353233236 0.412561051 0.423506876 0.461227812 0.487814384 0.547267040 0.551450027 0.597944790 0.637071160 0.677507570 0.689528791 0.744315580 0.748798259 0.762792488 0.773171032 0.781338931 0.785325584 0.803832551 0.815126159 0.817627508 0.846574808 0.848907444 0.850399779 0.856359821 0.863461846 0.873502824 0.895648734 0.898162641 0.900938038 0.906300305 0.919906419 0.934779262 0.943188666 0.963506008 0.968424201 0.971447291 1.026041242 1.561326526 1.669317108</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.53591584" y3="-3.24722396" z3="11.43818556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.45829976" y3="-2.18322294" z3="11.15990638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.81978675" y3="-3.43804103" z3="12.25692367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.55603398" y3="-3.41460193" z3="11.83344627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25376799" y3="-4.14255853" z3="10.2348166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3103112" y3="-5.20739291" z3="10.53661686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23456221" y3="-3.96430872" z3="9.85512452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21643793" y3="-3.93117357" z3="9.06597518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25442173" y3="-4.13863816" z3="9.3921066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.95148298" y3="-4.63624761" z3="8.25820866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18509269" y3="-2.27172366" z3="7.69864122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.35310566" y3="-0.44300071" z3="6.18821587">
                           <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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18862815" y3="-1.94001011" z3="4.28085859">
                           <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="-0.27268985" y3="-2.55503723" z3="4.36889927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7531531" y3="-2.05419086" z3="2.86142021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15866151" y3="-2.18603276" z3="1.81926417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21943489" y3="-1.7918029" z3="0.7520386">
                           <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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                        <atom elementType="O" id="a28" x3="-0.29917068" y3="-3.10280739" z3="7.48840291">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25803753" y3="-0.45811824" z3="7.35332733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.23001676" y3="-2.61815356" z3="8.57614485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.50384046" y3="2.91455223" z3="10.00542045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03854886" y3="3.82538071" z3="9.6777386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.47256682" y3="2.94858174" z3="9.62361987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.46720409" y3="2.9269355" z3="11.11227814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19338413" y3="1.64868536" z3="9.49639582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23662821" y3="1.62670129" z3="9.86207513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24653929" y3="1.67878162" z3="8.39376782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49396418" y3="0.35194453" z3="9.90544426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15732272" y3="-0.51560877" z3="9.78782323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22648506" y3="0.40394647" z3="10.98279338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19883392" y3="0.06906692" z3="9.14448743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5124338" y3="0.96115136" z3="8.69316377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.23443532" y3="-0.93808179" z3="9.35550318">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5359,-3.2472,11.4382;-1.4583,-2.1832,11.1599;-.8198,-3.438,12.2569;-2.556,-3.4146,11.8334;-1.2538,-4.1426,10.2348;-1.3103,-5.2074,10.5366;-.2346,-3.9643,9.8551;-2.2164,-3.9312,9.066;-3.2544,-4.1386,9.3921;-1.9515,-4.6362,8.2582;-1.1851,-2.2717,7.6986;-.3531,-.443,6.1882;.5838,-1.0273,6.2478;-.0668,.6054,6.4111;-.8837,-.516,4.7454;-.143,-.0462,4.0667;-1.809,.0916,4.6635;-1.1886,-1.94,4.2809;-1.9075,-2.3846,4.9912;-.2727,-2.555,4.3689;-1.7532,-2.0542,2.8614;-2.6822,-1.4551,2.7889;-2.0521,-3.1044,2.6787;-.7892,-1.62,1.756;.1587,-2.186,1.8193;-1.2194,-1.7918,.752;-.5382,-.5476,1.8328;-.2992,-3.1028,7.4884;-1.2804,-.9442,7.2513;-2.258,-.4581,7.3533;-2.23,-2.6182,8.5761;-1.5038,2.9146,10.0054;-2.0385,3.8254,9.6777;-.4726,2.9486,9.6236;-1.4672,2.9269,11.1123;-2.1934,1.6487,9.4964;-3.2366,1.6267,9.8621;-2.2465,1.6788,8.3938;-1.494,.3519,9.9054;-2.1573,-.5156,9.7878;-1.2265,.4039,10.9828;-.1988,.0691,9.1445;.5124,.9612,8.6932;.2344,-.9381,9.3555;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605554668070</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">0.004521864121 0.000761712496 0.032092721517 0.008707008043</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033816669 -0.001030508 0.000162706 0.000307592 0.000605519 0.001080383 0.001253670 0.001851975 0.002437756 0.002923271 0.004076369 0.005261724 0.005508931 0.006264815 0.006983236 0.008179327 0.008946588 0.010694700 0.012256724 0.013185863 0.014783825 0.016109843 0.022009984 0.024103734 0.026782040 0.028386260 0.031570232 0.032392434 0.034192382 0.034656513 0.036637470 0.037545616 0.045711100 0.046188677 0.047161273 0.051082211 0.052234170 0.052890248 0.054039496 0.057239639 0.058601690 0.062407652 0.065444518 0.066541283 0.069201941 0.072429398 0.074050695 0.075624401 0.076308285 0.078188848 0.080390346 0.082164377 0.084898207 0.089157974 0.094480600 0.094967763 0.100095898 0.107042068 0.108802648 0.112437014 0.113662619 0.121444024 0.126990399 0.130303401 0.134143000 0.138155779 0.141694943 0.144586193 0.154978415 0.161717695 0.165560034 0.169940776 0.174385383 0.185517345 0.189119399 0.196128013 0.199774552 0.206333337 0.213236726 0.222126521 0.233118619 0.245452709 0.252651562 0.271062650 0.283122252 0.300617618 0.308264624 0.353227722 0.412597817 0.423504019 0.461251156 0.487819446 0.547391792 0.551509302 0.597945107 0.637070618 0.677607002 0.689542799 0.744316099 0.748800232 0.762850120 0.773171125 0.781343165 0.785559247 0.803844344 0.815517663 0.819202536 0.846649527 0.848929569 0.850419945 0.856373395 0.863462383 0.873576154 0.895681891 0.898198375 0.901796278 0.906299414 0.919915841 0.934876960 0.943425887 0.963523867 0.968653032 0.971471415 1.026040856 1.561652804 1.669333396</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.52541806" y3="-3.24796724" z3="11.43779104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43824684" y3="-2.1878269" z3="11.15095308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.80533544" y3="-3.43909301" z3="12.25497895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54421272" y3="-3.40665017" z3="11.83995896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25284218" y3="-4.14864338" z3="10.2395935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31770731" y3="-5.21287536" z3="10.54424785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23347429" y3="-3.98035904" z3="9.8572806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21765964" y3="-3.93417302" z3="9.07324053">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2541654" y3="-4.1398409" z3="9.4033926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.95708212" y3="-4.63870085" z3="8.26449265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18309084" y3="-2.27832547" z3="7.7046605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.34692825" y3="-0.45128182" z3="6.19404694">
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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="a15" x3="-0.87806873" y3="-0.51504447" z3="4.75108657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.1343032" y3="-0.04734212" z3="4.074301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79906089" y3="0.09921903" z3="4.67200949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19291172" y3="-1.93510846" z3="4.28062083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91487337" y3="-2.37727367" z3="4.98947384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28135991" y3="-2.55685227" z3="4.36585819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7583598" y3="-2.03973562" z3="2.86071543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.68273528" y3="-1.43321666" z3="2.79044111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06543112" y3="-3.08687169" z3="2.67409306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79124495" y3="-1.60909179" z3="1.75676816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15207201" y3="-2.18292849" z3="1.81752902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22304715" y3="-1.77364781" z3="0.75219123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53156443" y3="-0.53904466" z3="1.83740808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.29870628" y3="-3.11286522" z3="7.49437458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27680088" y3="-0.95089168" z3="7.25522701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.25450032" y3="-0.46595097" z3="7.35492568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22995709" y3="-2.62268985" z3="8.58088231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.51275977" y3="2.91620762" z3="9.98491556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0472815" y3="3.823512" z3="9.64564588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.47790837" y3="2.94831801" z3="9.60867709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48049933" y3="2.93895603" z3="11.09093343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19529268" y3="1.64417715" z3="9.48366269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24332221" y3="1.62433322" z3="9.84244545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24188918" y3="1.6648845" z3="8.37970247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49426069" y3="0.3539072" z3="9.90706235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16324662" y3="-0.5153429" z3="9.78662428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2371414" y3="0.41257231" z3="10.98929458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1977826" y3="0.06771209" z3="9.1550562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5188669" y3="0.95609305" z3="8.7045116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22929461" y3="-0.94442143" z3="9.36986586">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5254,-3.248,11.4378;-1.4382,-2.1878,11.151;-.8053,-3.4391,12.255;-2.5442,-3.4067,11.84;-1.2528,-4.1486,10.2396;-1.3177,-5.2129,10.5442;-.2335,-3.9804,9.8573;-2.2177,-3.9342,9.0732;-3.2542,-4.1398,9.4034;-1.9571,-4.6387,8.2645;-1.1831,-2.2783,7.7047;-.3469,-.4513,6.194;.5865,-1.0412,6.2509;-.0547,.5948,6.4205;-.8781,-.515,4.7511;-.1343,-.0473,4.0743;-1.7991,.0992,4.672;-1.1929,-1.9351,4.2806;-1.9149,-2.3773,4.9895;-.2814,-2.5569,4.3659;-1.7584,-2.0397,2.8607;-2.6827,-1.4332,2.7904;-2.0654,-3.0869,2.6741;-.7912,-1.6091,1.7568;.1521,-2.1829,1.8175;-1.223,-1.7736,.7522;-.5316,-.539,1.8374;-.2987,-3.1129,7.4944;-1.2768,-.9509,7.2552;-2.2545,-.466,7.3549;-2.23,-2.6227,8.5809;-1.5128,2.9162,9.9849;-2.0473,3.8235,9.6456;-.4779,2.9483,9.6087;-1.4805,2.939,11.0909;-2.1953,1.6442,9.4837;-3.2433,1.6243,9.8424;-2.2419,1.6649,8.3797;-1.4943,.3539,9.9071;-2.1632,-.5153,9.7866;-1.2371,.4126,10.9893;-.1978,.0677,9.1551;.5189,.9561,8.7045;.2293,-.9444,9.3699;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605561689875</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">0.003925412100 0.000661023369 0.023708016311 0.008703889505</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033810136 -0.001080146 0.000173098 0.000300416 0.000604158 0.001094106 0.001305872 0.001853193 0.002447678 0.002934807 0.004079611 0.005263967 0.005507883 0.006273594 0.006993369 0.008213571 0.008961046 0.010693833 0.012262914 0.013310060 0.014795591 0.016111723 0.022030974 0.024102665 0.026780792 0.028404536 0.031586036 0.032393309 0.034219823 0.034658836 0.036636971 0.037550842 0.045804581 0.046239914 0.047160734 0.051082462 0.052238675 0.052910645 0.054107486 0.057239693 0.058601509 0.062443408 0.065484448 0.066557953 0.069395113 0.072744185 0.074069940 0.075626607 0.076301677 0.078244740 0.080417230 0.082188714 0.084910233 0.089172243 0.094527728 0.094980040 0.100097189 0.107041750 0.108810679 0.112437114 0.113659921 0.121466082 0.126991087 0.130303837 0.134148848 0.138153750 0.141720593 0.144607541 0.154984133 0.161719562 0.165667719 0.169941048 0.174390972 0.185523710 0.189127317 0.196127560 0.199878454 0.206490387 0.213251043 0.222286299 0.233184561 0.245462566 0.252662833 0.271155316 0.283468134 0.300688230 0.308399506 0.353236382 0.412634416 0.423509469 0.461252542 0.487819596 0.547433110 0.551520834 0.597945370 0.637075790 0.677616613 0.689543315 0.744318695 0.748801394 0.762935192 0.773171127 0.781343544 0.785652943 0.803847007 0.815619463 0.820598589 0.846960019 0.848928234 0.850474056 0.856406446 0.863463013 0.873626041 0.895688050 0.898203276 0.902550207 0.906319380 0.919919667 0.935005161 0.943481225 0.963705432 0.968704174 0.971475854 1.026078278 1.561833879 1.669331971</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.51544045" y3="-3.24475757" z3="11.44738748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.42147531" y3="-2.18497746" z3="11.16123506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.80084927" y3="-3.44231701" z3="12.26569993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.537342" y3="-3.39046677" z3="11.84577637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25296616" y3="-4.15428252" z3="10.24816987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32148476" y3="-5.2142318" z3="10.55947734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23332471" y3="-3.99273867" z3="9.86221231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21793548" y3="-3.93837895" z3="9.0822919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2562887" y3="-4.13788543" z3="9.41428527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.96193321" y3="-4.64780221" z3="8.27438152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.18007225" y3="-2.2888595" z3="7.70610819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.33854516" y3="-0.46277585" z3="6.19687284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59111996" y3="-1.05897436" z3="6.25173583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.03978851" y3="0.58039884" z3="6.42897408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8686343" y3="-0.51583689" z3="4.75276988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.12107224" y3="-0.04999257" z3="4.07872541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78569415" y3="0.10486234" z3="4.67577864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19253101" y3="-1.93144353" z3="4.27591311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91429587" y3="-2.37295955" z3="4.98484678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28421346" y3="-2.55846089" z3="4.35487732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7630291" y3="-2.02561967" z3="2.85781757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.68432969" y3="-1.41430789" z3="2.79425825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07581011" y3="-3.06999593" z3="2.66609591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79751884" y3="-1.59324827" z3="1.75379784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14306885" y3="-2.17163194" z3="1.80833556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23293735" y3="-1.74993979" z3="0.74966042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53258593" y3="-0.52510635" z3="1.84043177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.29859498" y3="-3.12644733" z3="7.49407009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.27239795" y3="-0.96312388" z3="7.2543036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24856558" y3="-0.47367351" z3="7.35510582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22504945" y3="-2.62640489" z3="8.5899392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.51934542" y3="2.91751186" z3="9.96846788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05409025" y3="3.82136084" z3="9.62211949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.48366091" y3="2.95131149" z3="9.59763277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.49352904" y3="2.94512933" z3="11.07540564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20080482" y3="1.64190126" z3="9.46979654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24705087" y3="1.62019723" z3="9.82536761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24486129" y3="1.65706842" z3="8.36720918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.5022309" y3="0.35241418" z3="9.90403069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16294001" y3="-0.51866508" z3="9.78902803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24877345" y3="0.41885563" z3="10.98486576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19828276" y3="0.0623136" z3="9.16331106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51987722" y3="0.94782148" z3="8.71230307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22784787" y3="-0.94645313" z3="9.38149996">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5154,-3.2448,11.4474;-1.4215,-2.185,11.1612;-.8008,-3.4423,12.2657;-2.5373,-3.3905,11.8458;-1.253,-4.1543,10.2482;-1.3215,-5.2142,10.5595;-.2333,-3.9927,9.8622;-2.2179,-3.9384,9.0823;-3.2563,-4.1379,9.4143;-1.9619,-4.6478,8.2744;-1.1801,-2.2889,7.7061;-.3385,-.4628,6.1969;.5911,-1.059,6.2517;-.0398,.5804,6.429;-.8686,-.5158,4.7528;-.1211,-.05,4.0787;-1.7857,.1049,4.6758;-1.1925,-1.9314,4.2759;-1.9143,-2.373,4.9848;-.2842,-2.5585,4.3549;-1.763,-2.0256,2.8578;-2.6843,-1.4143,2.7943;-2.0758,-3.07,2.6661;-.7975,-1.5932,1.7538;.1431,-2.1716,1.8083;-1.2329,-1.7499,.7497;-.5326,-.5251,1.8404;-.2986,-3.1264,7.4941;-1.2724,-.9631,7.2543;-2.2486,-.4737,7.3551;-2.225,-2.6264,8.5899;-1.5193,2.9175,9.9685;-2.0541,3.8214,9.6221;-.4837,2.9513,9.5976;-1.4935,2.9451,11.0754;-2.2008,1.6419,9.4698;-3.2471,1.6202,9.8254;-2.2449,1.6571,8.3672;-1.5022,.3524,9.904;-2.1629,-.5187,9.789;-1.2488,.4189,10.9849;-.1983,.0623,9.1633;.5199,.9478,8.7123;.2278,-.9465,9.3815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605558212451</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">0.005148213965 0.000827705116 0.029194699527 0.008704486041</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033808928 -0.001814268 0.000173362 0.000308368 0.000616479 0.001107878 0.001348652 0.001873596 0.002489964 0.003007049 0.004203193 0.005274769 0.005511372 0.006382305 0.007139660 0.008252968 0.008963009 0.010701956 0.012264014 0.013347474 0.014815940 0.016136344 0.022031190 0.024110944 0.026790357 0.028428462 0.031615105 0.032394674 0.034260266 0.034658849 0.036636761 0.037549387 0.045883072 0.046414783 0.047182505 0.051083611 0.052246388 0.052956784 0.054182739 0.057243461 0.058607528 0.062469157 0.065487383 0.066558473 0.069735023 0.073050934 0.074128338 0.075629176 0.076301169 0.078437037 0.080585069 0.082210188 0.084908813 0.089176202 0.094526464 0.094989146 0.100097771 0.107041845 0.108825557 0.112437424 0.113660721 0.121499569 0.126998188 0.130322750 0.134148481 0.138153148 0.141777541 0.144616235 0.154999614 0.161719396 0.165813645 0.169942677 0.174389845 0.185523906 0.189151888 0.196127037 0.200217693 0.206577262 0.213292797 0.222441881 0.233291844 0.245544647 0.252720258 0.271278569 0.283780059 0.300733466 0.308458395 0.353306334 0.412661063 0.423605022 0.461414964 0.487824524 0.547433381 0.551601791 0.597947964 0.637075513 0.677615005 0.689560015 0.744318985 0.748803481 0.763056948 0.773171871 0.781343751 0.785670951 0.803848608 0.815677140 0.822481220 0.847413888 0.849134318 0.850566638 0.856410371 0.863468566 0.873625018 0.895704026 0.898204786 0.902954942 0.906326852 0.919918994 0.935161638 0.943530075 0.963838254 0.968719487 0.971547377 1.026240604 1.561985963 1.669328614</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.5178444" y3="-3.24225929" z3="11.44759324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.41383338" y3="-2.18399811" z3="11.15407685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.80368013" y3="-3.43750878" z3="12.26891573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54007398" y3="-3.38432677" z3="11.84686586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25194848" y3="-4.15473174" z3="10.25843165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32832642" y3="-5.21687763" z3="10.57196493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23074082" y3="-3.99865132" z3="9.8755951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21474211" y3="-3.94300815" z3="9.08967415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25162337" y3="-4.14334976" z3="9.41834264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.95532418" y3="-4.65347501" z3="8.28703225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.17208072" y3="-2.29453002" z3="7.71751161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.32907969" y3="-0.474553" z3="6.20044809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.59644086" y3="-1.07756992" z3="6.25243676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.02290128" y3="0.56593813" z3="6.43554453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.86102918" y3="-0.51797297" z3="4.75699836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.111536" y3="-0.05379618" z3="4.08430956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77397584" y3="0.10908265" z3="4.68370106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19455449" y3="-1.92922529" z3="4.27340653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.91686496" y3="-2.37085838" z3="4.98240644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28894192" y3="-2.56171393" z3="4.34553479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77009342" y3="-2.01188097" z3="2.85577415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.68908163" y3="-1.39564968" z3="2.79858852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08847649" y3="-3.05370134" z3="2.65854572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80598807" y3="-1.57696124" z3="1.75075991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13226714" y3="-2.16039675" z3="1.79854914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2457276" y3="-1.72512516" z3="0.7469236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53590834" y3="-0.51043127" z3="1.84296977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.28571907" y3="-3.12718808" z3="7.52326479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.26597125" y3="-0.97153882" z3="7.25668878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24326098" y3="-0.48532033" z3="7.35143758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.22261202" y3="-2.63512534" z3="8.5887848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.52760294" y3="2.91698481" z3="9.95269093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0616016" y3="3.81905233" z3="9.59764392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.4896775" y3="2.94830853" z3="9.58540828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50448165" y3="2.95383734" z3="11.05768065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20118579" y3="1.63687294" z3="9.46062895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25372362" y3="1.61858825" z3="9.80998333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23718225" y3="1.64494604" z3="8.35523582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.5014784" y3="0.35266099" z3="9.90335309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16636043" y3="-0.51971146" z3="9.78564549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2542094" y3="0.42173881" z3="10.98712227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19720841" y3="0.06064966" z3="9.16760911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52494043" y3="0.94408141" z3="8.71672616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.22464199" y3="-0.95191784" z3="9.389568">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5178,-3.2423,11.4476;-1.4138,-2.184,11.1541;-.8037,-3.4375,12.2689;-2.5401,-3.3843,11.8469;-1.2519,-4.1547,10.2584;-1.3283,-5.2169,10.572;-.2307,-3.9987,9.8756;-2.2147,-3.943,9.0897;-3.2516,-4.1433,9.4183;-1.9553,-4.6535,8.287;-1.1721,-2.2945,7.7175;-.3291,-.4746,6.2004;.5964,-1.0776,6.2524;-.0229,.5659,6.4355;-.861,-.518,4.757;-.1115,-.0538,4.0843;-1.774,.1091,4.6837;-1.1946,-1.9292,4.2734;-1.9169,-2.3709,4.9824;-.2889,-2.5617,4.3455;-1.7701,-2.0119,2.8558;-2.6891,-1.3956,2.7986;-2.0885,-3.0537,2.6585;-.806,-1.577,1.7508;.1323,-2.1604,1.7985;-1.2457,-1.7251,.7469;-.5359,-.5104,1.843;-.2857,-3.1272,7.5233;-1.266,-.9715,7.2567;-2.2433,-.4853,7.3514;-2.2226,-2.6351,8.5888;-1.5276,2.917,9.9527;-2.0616,3.8191,9.5976;-.4897,2.9483,9.5854;-1.5045,2.9538,11.0577;-2.2012,1.6369,9.4606;-3.2537,1.6186,9.81;-2.2372,1.6449,8.3552;-1.5015,.3527,9.9034;-2.1664,-.5197,9.7856;-1.2542,.4217,10.9871;-.1972,.0606,9.1676;.5249,.9441,8.7167;.2246,-.9519,9.3896;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605546562120</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">0.006287369251 0.001164090087 0.025334627844 0.008705371656</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033817129 -0.002740699 0.000201686 0.000310590 0.000613427 0.001107372 0.001346838 0.001885878 0.002493281 0.003035165 0.004450117 0.005296826 0.005556263 0.006545450 0.007441231 0.008293306 0.009035371 0.010734432 0.012270200 0.013451841 0.014828515 0.016228534 0.022031734 0.024161597 0.026888474 0.028442469 0.031671642 0.032395387 0.034309981 0.034661588 0.036637341 0.037548823 0.045900412 0.046568219 0.047280901 0.051093682 0.052265962 0.053023058 0.054308478 0.057256038 0.058615991 0.062513031 0.065488252 0.066559310 0.069917212 0.073315276 0.074250592 0.075631361 0.076313899 0.078732994 0.081071497 0.082231077 0.084926210 0.089176170 0.094526748 0.095042477 0.100100456 0.107043118 0.108873106 0.112437200 0.113660855 0.121588012 0.127055007 0.130416530 0.134149224 0.138153571 0.141862900 0.144632508 0.155058108 0.161731013 0.165948134 0.169969857 0.174392928 0.185526185 0.189176164 0.196127533 0.200741094 0.206590127 0.213325630 0.222651580 0.233417378 0.245717310 0.252870323 0.271330948 0.284134827 0.300749537 0.308454290 0.353530991 0.412727547 0.423829654 0.462374028 0.487826583 0.547434272 0.551724857 0.597952974 0.637076444 0.677636051 0.689657508 0.744320193 0.748803414 0.763191945 0.773172471 0.781344838 0.785776990 0.803848921 0.815693524 0.824382116 0.847629511 0.849609857 0.850796565 0.856446590 0.863491839 0.873687424 0.895705823 0.898225942 0.903422032 0.906327812 0.919926023 0.935228594 0.943579894 0.964067426 0.969144585 0.971676720 1.026672703 1.563846937 1.669410854</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.52046492" y3="-3.23730836" z3="11.45839139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.42040378" y3="-2.18370291" z3="11.16033435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.81131301" y3="-3.42883668" z3="12.28292297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.54423079" y3="-3.3762881" z3="11.8531822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25374222" y3="-4.15759276" z3="10.26936983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32725791" y3="-5.21462057" z3="10.58839816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23142337" y3="-4.00247895" z3="9.88863866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21134404" y3="-3.9468562" z3="9.09655078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25180778" y3="-4.14433643" z3="9.42503033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.95121944" y3="-4.66035262" z3="8.29230816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.16555582" y3="-2.3050615" z3="7.7178977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.31776927" y3="-0.48680948" z3="6.20225106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.60324797" y3="-1.0967117" z3="6.25118969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.00425337" y3="0.55072649" z3="6.4413648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.85104373" y3="-0.52027792" z3="4.75888225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09959472" y3="-0.05701313" z3="4.0876254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76058708" y3="0.11215467" z3="4.69006897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19312554" y3="-1.92717173" z3="4.26907306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.9138709" y3="-2.36903363" z3="4.9792377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.290186" y3="-2.56417677" z3="4.33300855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.77585756" y3="-1.99911462" z3="2.85428179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69311475" y3="-1.37997126" z3="2.80607852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09819701" y3="-3.03855543" z3="2.65182344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8161982" y3="-1.5596973" z3="1.74755705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12053935" y3="-2.14593472" z3="1.7864295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26132488" y3="-1.69979054" z3="0.74513793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.54251401" y3="-0.4947393" z3="1.84567698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.28289684" y3="-3.14658703" z3="7.51469734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.25789682" y3="-0.98365537" z3="7.25536557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23476246" y3="-0.49463548" z3="7.3492239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21668029" y3="-2.63684981" z3="8.5983749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53448319" y3="2.91666533" z3="9.93791868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07086774" y3="3.8127949" z3="9.57607322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49562696" y3="2.95095175" z3="9.57604792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52066841" y3="2.95798158" z3="11.04578597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2043357" y3="1.63270857" z3="9.448244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25168685" y3="1.60937955" z3="9.7975079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24092869" y3="1.63513525" z3="8.34583616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50277313" y3="0.35143256" z3="9.90106304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15964233" y3="-0.52327096" z3="9.78711852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25884245" y3="0.42918115" z3="10.9835453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19213548" y3="0.05955123" z3="9.17416132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52755805" y3="0.94154303" z3="8.72145321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2309203" y3="-0.94938753" z3="9.39724471">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5205,-3.2373,11.4584;-1.4204,-2.1837,11.1603;-.8113,-3.4288,12.2829;-2.5442,-3.3763,11.8532;-1.2537,-4.1576,10.2694;-1.3273,-5.2146,10.5884;-.2314,-4.0025,9.8886;-2.2113,-3.9469,9.0966;-3.2518,-4.1443,9.425;-1.9512,-4.6604,8.2923;-1.1656,-2.3051,7.7179;-.3178,-.4868,6.2023;.6032,-1.0967,6.2512;-.0043,.5507,6.4414;-.851,-.5203,4.7589;-.0996,-.057,4.0876;-1.7606,.1122,4.6901;-1.1931,-1.9272,4.2691;-1.9139,-2.369,4.9792;-.2902,-2.5642,4.333;-1.7759,-1.9991,2.8543;-2.6931,-1.38,2.8061;-2.0982,-3.0386,2.6518;-.8162,-1.5597,1.7476;.1205,-2.1459,1.7864;-1.2613,-1.6998,.7451;-.5425,-.4947,1.8457;-.2829,-3.1466,7.5147;-1.2579,-.9837,7.2554;-2.2348,-.4946,7.3492;-2.2167,-2.6368,8.5984;-1.5345,2.9167,9.9379;-2.0709,3.8128,9.5761;-.4956,2.951,9.576;-1.5207,2.958,11.0458;-2.2043,1.6327,9.4482;-3.2517,1.6094,9.7975;-2.2409,1.6351,8.3458;-1.5028,.3514,9.9011;-2.1596,-.5233,9.7871;-1.2588,.4292,10.9835;-.1921,.0596,9.1742;.5276,.9415,8.7215;.2309,-.9494,9.3972;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605552357236</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">0.008039424122 0.001269181853 0.026056805152 0.008702951524</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033818066 -0.002601001 0.000206011 0.000320756 0.000612168 0.001113028 0.001404160 0.001885585 0.002496841 0.003035692 0.004544229 0.005303646 0.005626482 0.006629091 0.007599396 0.008287927 0.009242526 0.010769061 0.012277162 0.013430815 0.014826397 0.016308101 0.022055966 0.024240061 0.027119663 0.028440472 0.031787946 0.032417984 0.034329045 0.034690504 0.036640619 0.037547843 0.045899457 0.046629212 0.047385454 0.051115367 0.052276329 0.053105782 0.054395594 0.057269637 0.058616253 0.062522417 0.065499692 0.066561593 0.069967568 0.073366910 0.074315393 0.075634894 0.076314408 0.078855320 0.081396586 0.082238921 0.085005886 0.089187929 0.094537506 0.095139430 0.100106209 0.107044662 0.108933681 0.112437996 0.113671653 0.121778751 0.127119435 0.130591046 0.134149828 0.138153271 0.141925727 0.144655322 0.155169662 0.161740195 0.166096088 0.170048124 0.174402904 0.185532237 0.189196764 0.196130457 0.201382563 0.206591746 0.213398411 0.222749887 0.233625113 0.246199791 0.253008627 0.271451926 0.284614789 0.300747647 0.308500664 0.353630962 0.412780400 0.424024448 0.463932696 0.487893654 0.547439801 0.551855245 0.597954623 0.637078728 0.677737647 0.689808363 0.744320849 0.748803723 0.763394123 0.773179169 0.781344831 0.785911414 0.803848968 0.815699464 0.826419860 0.847668237 0.850105530 0.851082632 0.856611873 0.863518485 0.874067089 0.895705245 0.898244947 0.903706994 0.906328481 0.919934668 0.935229451 0.943736672 0.964174073 0.969770146 0.972023226 1.026996033 1.567361854 1.669410218</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.52557462" y3="-3.23148594" z3="11.46552953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.41502921" y3="-2.17328489" z3="11.16886164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.82051807" y3="-3.4256652" z3="12.29482262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.55359137" y3="-3.36396519" z3="11.85409898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25383763" y3="-4.15414834" z3="10.28277669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33166638" y3="-5.21266754" z3="10.60462454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22941568" y3="-4.00159308" z3="9.90422897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.20931782" y3="-3.9514691" z3="9.10520385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24826259" y3="-4.15099449" z3="9.42870127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.94346909" y3="-4.66786984" z3="8.30946409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.15921221" y3="-2.31422899" z3="7.72270248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.30826914" y3="-0.49917137" z3="6.20254393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.60919912" y3="-1.11458763" z3="6.24904773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.01119503" y3="0.53556988" z3="6.44622171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.84126571" y3="-0.5230937" z3="4.75883268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08760963" y3="-0.06038446" z3="4.08949289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74794923" y3="0.11392933" z3="4.69264443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18977157" y3="-1.92596988" z3="4.26282333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.90697324" y3="-2.36995815" z3="4.97493012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28791814" y3="-2.56523834" z3="4.31681233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78126879" y3="-1.98817766" z3="2.85158786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.69827244" y3="-1.36825101" z3="2.81375205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.1053239" y3="-3.02586944" z3="2.64379932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82844412" y3="-1.54121825" z3="1.74248361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10813566" y3="-2.1279873" z3="1.7713304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27954301" y3="-1.67373373" z3="0.74182138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.55388703" y3="-0.47723418" z3="1.84732592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.27225639" y3="-3.14871734" z3="7.53613251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.25156008" y3="-0.99412305" z3="7.25398872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22827346" y3="-0.50482545" z3="7.34473731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.21352979" y3="-2.64766142" z3="8.59474898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54074102" y3="2.9141678" z3="9.92877536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07564489" y3="3.81125536" z3="9.56206117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49995599" y3="2.94900435" z3="9.57035932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52640799" y3="2.95853372" z3="11.03294437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20579726" y3="1.62717773" z3="9.44024993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26071707" y3="1.60533532" z3="9.78207831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23467845" y3="1.62739779" z3="8.33494669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50349353" y3="0.34912948" z3="9.89780773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16210998" y3="-0.52720991" z3="9.78187254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26487782" y3="0.42782416" z3="10.98272381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.19191571" y3="0.05669695" z3="9.17582363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53130999" y3="0.93801532" z3="8.72297195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.23014843" y3="-0.953865" z3="9.40368616">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5256,-3.2315,11.4655;-1.415,-2.1733,11.1689;-.8205,-3.4257,12.2948;-2.5536,-3.364,11.8541;-1.2538,-4.1541,10.2828;-1.3317,-5.2127,10.6046;-.2294,-4.0016,9.9042;-2.2093,-3.9515,9.1052;-3.2483,-4.151,9.4287;-1.9435,-4.6679,8.3095;-1.1592,-2.3142,7.7227;-.3083,-.4992,6.2025;.6092,-1.1146,6.249;.0112,.5356,6.4462;-.8413,-.5231,4.7588;-.0876,-.0604,4.0895;-1.7479,.1139,4.6926;-1.1898,-1.926,4.2628;-1.907,-2.37,4.9749;-.2879,-2.5652,4.3168;-1.7813,-1.9882,2.8516;-2.6983,-1.3683,2.8138;-2.1053,-3.0259,2.6438;-.8284,-1.5412,1.7425;.1081,-2.128,1.7713;-1.2795,-1.6737,.7418;-.5539,-.4772,1.8473;-.2723,-3.1487,7.5361;-1.2516,-.9941,7.254;-2.2283,-.5048,7.3447;-2.2135,-2.6477,8.5947;-1.5407,2.9142,9.9288;-2.0756,3.8113,9.5621;-.5,2.949,9.5704;-1.5264,2.9585,11.0329;-2.2058,1.6272,9.4402;-3.2607,1.6053,9.7821;-2.2347,1.6274,8.3349;-1.5035,.3491,9.8978;-2.1621,-.5272,9.7819;-1.2649,.4278,10.9827;-.1919,.0567,9.1758;.5313,.938,8.723;.2301,-.9539,9.4037;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605573195710</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">0.005798517183 0.001011463766 0.026653546509 0.008705250584</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033818676 -0.001849148 0.000234343 0.000333473 0.000618184 0.001114606 0.001429133 0.001902392 0.002509772 0.003035865 0.004542228 0.005304505 0.005690651 0.006639264 0.007583961 0.008341655 0.009478949 0.010777629 0.012290499 0.013428026 0.014845602 0.016308675 0.022071432 0.024282582 0.027330626 0.028447572 0.031897081 0.032468332 0.034327222 0.034730193 0.036648806 0.037548776 0.045901366 0.046638201 0.047425384 0.051132325 0.052280121 0.053150020 0.054479652 0.057303009 0.058618861 0.062535173 0.065511305 0.066561234 0.069971141 0.073387495 0.074337315 0.075639275 0.076318752 0.078887434 0.081411029 0.082248544 0.085064637 0.089211459 0.094587848 0.095271009 0.100112271 0.107044468 0.108993535 0.112438039 0.113701436 0.122001336 0.127211953 0.130786943 0.134159476 0.138160529 0.141943172 0.144673019 0.155291653 0.161740858 0.166200278 0.170135116 0.174404686 0.185531295 0.189200573 0.196145518 0.201773901 0.206592718 0.213479590 0.222843927 0.233813544 0.246786133 0.253093985 0.271532024 0.284843192 0.300757627 0.308578048 0.353647684 0.412830964 0.424077990 0.465063378 0.488005080 0.547458193 0.551934418 0.597954637 0.637084523 0.677897113 0.690039802 0.744321216 0.748803574 0.763616099 0.773196039 0.781344863 0.786169556 0.803849912 0.815699645 0.828041780 0.847676784 0.850356336 0.851151737 0.856784980 0.863538828 0.874764089 0.895711418 0.898245475 0.903928419 0.906356297 0.919935970 0.935261530 0.943959793 0.964268963 0.970142770 0.972449439 1.027282520 1.569825131 1.669414743</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.53812817" y3="-3.22652252" z3="11.47361459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.43676388" y3="-2.17490736" z3="11.17003693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.83749154" y3="-3.41080628" z3="12.30771935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.56486443" y3="-3.36636295" z3="11.8595646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25522424" y3="-4.15219719" z3="10.29485963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32936406" y3="-5.20877295" z3="10.62026763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2304018" y3="-3.99557832" z3="9.92384138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.20194474" y3="-3.95462992" z3="9.11115446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24485411" y3="-4.15255247" z3="9.4292453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9307501" y3="-4.67430038" z3="8.31728655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1496623" y3="-2.31979069" z3="7.72925534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.29729214" y3="-0.51115776" z3="6.20293348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.61671796" y3="-1.13196579" z3="6.24797595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.02763682" y3="0.52155463" z3="6.4476613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.83141236" y3="-0.52819859" z3="4.75967504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07690131" y3="-0.0656624" z3="4.09142417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73552646" y3="0.11265818" z3="4.69691118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1859337" y3="-1.92765284" z3="4.25771475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.89964375" y3="-2.37498493" z3="4.97199061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2844927" y3="-2.56886355" z3="4.30151499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78707562" y3="-1.97943852" z3="2.84933704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.70479338" y3="-1.3594252" z3="2.8221697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11248125" y3="-3.01585502" z3="2.63584302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84180938" y3="-1.52312536" z3="1.7367229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09509202" y3="-2.11040911" z3="1.75405906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30022718" y3="-1.64708019" z3="0.73797453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56641704" y3="-0.45980302" z3="1.84832152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.26156564" y3="-3.15779818" z3="7.54676105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.24364918" y3="-1.00403449" z3="7.25226318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22100153" y3="-0.51571694" z3="7.33911582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20740598" y3="-2.64923375" z3="8.60132592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54384522" y3="2.9128804" z3="9.91951643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08024793" y3="3.80590749" z3="9.54997194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50231254" y3="2.94875126" z3="9.56470377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53795776" y3="2.96020902" z3="11.02697817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20602842" y3="1.62415584" z3="9.432126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25633832" y3="1.5989654" z3="9.77507621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23537903" y3="1.62185379" z3="8.32898575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50328984" y3="0.34688784" z3="9.89420432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15779443" y3="-0.53063669" z3="9.77817993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2673607" y3="0.42771333" z3="10.97882253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18705633" y3="0.05720296" z3="9.17771955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53018212" y3="0.93897109" z3="8.72283158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.23669778" y3="-0.95086059" z3="9.40471572">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5381,-3.2265,11.4736;-1.4368,-2.1749,11.17;-.8375,-3.4108,12.3077;-2.5649,-3.3664,11.8596;-1.2552,-4.1522,10.2949;-1.3294,-5.2088,10.6203;-.2304,-3.9956,9.9238;-2.2019,-3.9546,9.1112;-3.2449,-4.1526,9.4292;-1.9308,-4.6743,8.3173;-1.1497,-2.3198,7.7293;-.2973,-.5112,6.2029;.6167,-1.132,6.248;.0276,.5216,6.4477;-.8314,-.5282,4.7597;-.0769,-.0657,4.0914;-1.7355,.1127,4.6969;-1.1859,-1.9277,4.2577;-1.8996,-2.375,4.972;-.2845,-2.5689,4.3015;-1.7871,-1.9794,2.8493;-2.7048,-1.3594,2.8222;-2.1125,-3.0159,2.6358;-.8418,-1.5231,1.7367;.0951,-2.1104,1.7541;-1.3002,-1.6471,.738;-.5664,-.4598,1.8483;-.2616,-3.1578,7.5468;-1.2436,-1.004,7.2523;-2.221,-.5157,7.3391;-2.2074,-2.6492,8.6013;-1.5438,2.9129,9.9195;-2.0802,3.8059,9.55;-.5023,2.9488,9.5647;-1.538,2.9602,11.027;-2.206,1.6242,9.4321;-3.2563,1.599,9.7751;-2.2354,1.6219,8.329;-1.5033,.3469,9.8942;-2.1578,-.5306,9.7782;-1.2674,.4277,10.9788;-.1871,.0572,9.1777;.5302,.939,8.7228;.2367,-.9509,9.4047;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605591027757</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">0.003929748221 0.000838631995 0.022915296436 0.008704528462</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033819417 -0.001208948 0.000221699 0.000336082 0.000618456 0.001114798 0.001436543 0.001925655 0.002517894 0.003037379 0.004553927 0.005306149 0.005704601 0.006639841 0.007619233 0.008408551 0.009626930 0.010781427 0.012295695 0.013438241 0.014872462 0.016319264 0.022075413 0.024315285 0.027384851 0.028450856 0.031966909 0.032508270 0.034331794 0.034754787 0.036665695 0.037551801 0.045903223 0.046646469 0.047432605 0.051137952 0.052279750 0.053178922 0.054521411 0.057341007 0.058628976 0.062552638 0.065517077 0.066561451 0.069980038 0.073395238 0.074351007 0.075644176 0.076326728 0.078888685 0.081441574 0.082279576 0.085135405 0.089229092 0.094647755 0.095349634 0.100115478 0.107048195 0.109012162 0.112439393 0.113761701 0.122165908 0.127276310 0.130994710 0.134176017 0.138178178 0.141960230 0.144687417 0.155413064 0.161744061 0.166266015 0.170151464 0.174403797 0.185535684 0.189201907 0.196165360 0.201942555 0.206593094 0.213572389 0.222889409 0.233944301 0.247389568 0.253169140 0.271712583 0.284892827 0.300766541 0.308589453 0.353656326 0.412842023 0.424083917 0.465472265 0.488117569 0.547473858 0.551938105 0.597954968 0.637086961 0.678130493 0.690252481 0.744323204 0.748804430 0.763781052 0.773213712 0.781345005 0.786255557 0.803849757 0.815699691 0.829394571 0.847733332 0.850567633 0.851160810 0.856927015 0.863548320 0.875579549 0.895721475 0.898245870 0.903987788 0.906364685 0.919941939 0.935401330 0.944160979 0.964277860 0.970183769 0.972691552 1.027290141 1.570627482 1.670171886</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.55277905" y3="-3.21857553" z3="11.48382324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.44719021" y3="-2.16203575" z3="11.1816765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.85753754" y3="-3.40127062" z3="12.32362625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.58469775" y3="-3.35768502" z3="11.85893882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25788242" y3="-4.14590548" z3="10.30943762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32859219" y3="-5.20246723" z3="10.63526544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.22931429" y3="-3.98696703" z3="9.94300838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1986527" y3="-3.95686016" z3="9.11796176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24082233" y3="-4.16089046" z3="9.43064455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9178817" y3="-4.67684339" z3="8.32938005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.14354298" y3="-2.32835871" z3="7.72900761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.28793845" y3="-0.52155216" z3="6.20080189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.62317946" y3="-1.14649546" z3="6.2439334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04169285" y3="0.50927589" z3="6.44852712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.82276849" y3="-0.5322079" z3="4.75780623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06862908" y3="-0.06762172" z3="4.09056616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72637769" y3="0.10943111" z3="4.69895332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17855289" y3="-1.92921361" z3="4.25090354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.88559243" y3="-2.38125755" z3="4.96838156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.27577252" y3="-2.56893188" z3="4.28373257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79034739" y3="-1.97432178" z3="2.84764211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71095812" y3="-1.35874937" z3="2.83276095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11225216" y3="-3.0105098" z3="2.62946641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.85661514" y3="-1.50552944" z3="1.73098783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08343457" y3="-2.08749382" z3="1.736142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32224383" y3="-1.62501791" z3="0.73549483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.58616055" y3="-0.44191279" z3="1.84810178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.25446533" y3="-3.16559904" z3="7.55133773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2363251" y3="-1.01301192" z3="7.24910626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21321319" y3="-0.52261192" z3="7.33436284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.203792" y3="-2.65624201" z3="8.5987827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54842555" y3="2.90843513" z3="9.91781393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08476769" y3="3.80233204" z3="9.54639555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50629963" y3="2.94679132" z3="9.5647108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54087797" y3="2.9550574" z3="11.0223361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20573391" y3="1.6184818" z3="9.42784562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.26105783" y3="1.5925203" z3="9.76545765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22973093" y3="1.61639938" z3="8.32268295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50071118" y3="0.34427857" z3="9.89106437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15335129" y3="-0.53507807" z3="9.77271224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26764555" y3="0.4259072" z3="10.9761619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18424715" y3="0.05582516" z3="9.17685508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53575667" y3="0.93829194" z3="8.72082548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2413209" y3="-0.9524224" z3="9.40694977">
                           <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 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5528,-3.2186,11.4838;-1.4472,-2.162,11.1817;-.8575,-3.4013,12.3236;-2.5847,-3.3577,11.8589;-1.2579,-4.1459,10.3094;-1.3286,-5.2025,10.6353;-.2293,-3.987,9.943;-2.1987,-3.9569,9.118;-3.2408,-4.1609,9.4306;-1.9179,-4.6768,8.3294;-1.1435,-2.3284,7.729;-.2879,-.5216,6.2008;.6232,-1.1465,6.2439;.0417,.5093,6.4485;-.8228,-.5322,4.7578;-.0686,-.0676,4.0906;-1.7264,.1094,4.699;-1.1786,-1.9292,4.2509;-1.8856,-2.3813,4.9684;-.2758,-2.5689,4.2837;-1.7903,-1.9743,2.8476;-2.711,-1.3587,2.8328;-2.1123,-3.0105,2.6295;-.8566,-1.5055,1.731;.0834,-2.0875,1.7361;-1.3222,-1.625,.7355;-.5862,-.4419,1.8481;-.2545,-3.1656,7.5513;-1.2363,-1.013,7.2491;-2.2132,-.5226,7.3344;-2.2038,-2.6562,8.5988;-1.5484,2.9084,9.9178;-2.0848,3.8023,9.5464;-.5063,2.9468,9.5647;-1.5409,2.9551,11.0223;-2.2057,1.6185,9.4278;-3.2611,1.5925,9.7655;-2.2297,1.6164,8.3227;-1.5007,.3443,9.8911;-2.1534,-.5351,9.7727;-1.2676,.4259,10.9762;-.1842,.0558,9.1769;.5358,.9383,8.7208;.2413,-.9524,9.4069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605603588327</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">0.004203554350 0.000735755145 0.026638005757 0.008701648608</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033817391 -0.001050069 0.000210274 0.000340972 0.000625257 0.001114882 0.001435856 0.001939643 0.002519910 0.003041538 0.004569622 0.005317027 0.005705964 0.006661852 0.007682123 0.008445517 0.009716963 0.010819613 0.012300814 0.013434770 0.014890383 0.016383564 0.022075512 0.024334262 0.027397478 0.028450366 0.032003980 0.032528749 0.034336415 0.034760227 0.036694051 0.037559640 0.045902953 0.046655826 0.047436076 0.051137205 0.052280310 0.053185125 0.054579773 0.057445311 0.058632303 0.062582394 0.065529752 0.066561062 0.069986463 0.073412246 0.074359350 0.075653157 0.076346779 0.078891398 0.081539961 0.082327500 0.085172024 0.089245598 0.094687800 0.095407914 0.100117943 0.107056835 0.109025859 0.112439787 0.113797631 0.122260858 0.127368711 0.131261909 0.134203135 0.138185568 0.141982192 0.144691100 0.155495755 0.161753931 0.166324611 0.170152968 0.174413710 0.185554375 0.189202952 0.196173710 0.201963527 0.206594205 0.213616448 0.222944099 0.234003884 0.247761835 0.253239576 0.271815831 0.284897168 0.300777147 0.308594588 0.353662988 0.412842146 0.424084239 0.465488514 0.488144144 0.547474244 0.551937664 0.597955086 0.637087155 0.678408103 0.690566882 0.744323363 0.748808364 0.763866388 0.773234728 0.781346075 0.786342945 0.803849570 0.815700009 0.830356614 0.847850666 0.850706066 0.851162768 0.856976059 0.863550819 0.876368914 0.895733375 0.898273474 0.904028071 0.906392828 0.919965567 0.935425663 0.944300684 0.964300068 0.970184614 0.972769476 1.027292613 1.570648108 1.671304551</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.5682444" y3="-3.21399595" z3="11.49103053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.47382822" y3="-2.16051145" z3="11.18886154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.8784813" y3="-3.39064987" z3="12.33621661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.60015013" y3="-3.36243737" z3="11.86144275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25885528" y3="-4.13961117" z3="10.31865427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32620036" y3="-5.19623235" z3="10.64798387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23149768" y3="-3.97205631" z3="9.96025834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19293084" y3="-3.95830771" z3="9.12120144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23848193" y3="-4.16116197" z3="9.42605986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90545125" y3="-4.68244293" z3="8.33791022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1348859" y3="-2.33104775" z3="7.73418609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27905598" y3="-0.5302628" z3="6.1986957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63014133" y3="-1.15815638" z3="6.24155778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05336716" y3="0.49944775" z3="6.44669952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.81398824" y3="-0.53757044" z3="4.75555817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0601071" y3="-0.07111785" z3="4.0891602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71792738" y3="0.10416002" z3="4.6983009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16953472" y3="-1.93338226" z3="4.24512545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86913697" y3="-2.39135025" z3="4.96631564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26408736" y3="-2.57005152" z3="4.26682133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79328073" y3="-1.97358209" z3="2.84685288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.71850349" y3="-1.36451863" z3="2.84441066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10968898" y3="-3.0107328" z3="2.62428536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87288482" y3="-1.48966574" z3="1.72536067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07129409" y3="-2.06526736" z3="1.71775306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34655343" y3="-1.60443298" z3="0.7328314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.60877268" y3="-0.42478598" z3="1.84868819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.24189375" y3="-3.16574541" z3="7.56869049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.23015069" y3="-1.02001006" z3="7.2451651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20746408" y3="-0.53070868" z3="7.32676524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19845183" y3="-2.65744569" z3="8.6006623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54677806" y3="2.90643165" z3="9.91612104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08326311" y3="3.79949474" z3="9.54617667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50342249" y3="2.94585379" z3="9.56609715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54513938" y3="2.95065984" z3="11.0232576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2041209" y3="1.61707135" z3="9.42297904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25646876" y3="1.58896376" z3="9.76115033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22882571" y3="1.61672761" z3="8.31986415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.50040677" y3="0.3404775" z3="9.88627587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15333608" y3="-0.5384876" z3="9.76415809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.27166911" y3="0.41880461" z3="10.97353723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17966118" y3="0.05646156" z3="9.17623636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53243671" y3="0.94026848" z3="8.71888252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.24798001" y3="-0.94970603" z3="9.40413122">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5682,-3.214,11.491;-1.4738,-2.1605,11.1889;-.8785,-3.3906,12.3362;-2.6002,-3.3624,11.8614;-1.2589,-4.1396,10.3187;-1.3262,-5.1962,10.648;-.2315,-3.9721,9.9603;-2.1929,-3.9583,9.1212;-3.2385,-4.1612,9.4261;-1.9055,-4.6824,8.3379;-1.1349,-2.331,7.7342;-.2791,-.5303,6.1987;.6301,-1.1582,6.2416;.0534,.4994,6.4467;-.814,-.5376,4.7556;-.0601,-.0711,4.0892;-1.7179,.1042,4.6983;-1.1695,-1.9334,4.2451;-1.8691,-2.3914,4.9663;-.2641,-2.5701,4.2668;-1.7933,-1.9736,2.8469;-2.7185,-1.3645,2.8444;-2.1097,-3.0107,2.6243;-.8729,-1.4897,1.7254;.0713,-2.0653,1.7178;-1.3466,-1.6044,.7328;-.6088,-.4248,1.8487;-.2419,-3.1657,7.5687;-1.2302,-1.02,7.2452;-2.2075,-.5307,7.3268;-2.1985,-2.6574,8.6007;-1.5468,2.9064,9.9161;-2.0833,3.7995,9.5462;-.5034,2.9459,9.5661;-1.5451,2.9507,11.0233;-2.2041,1.6171,9.423;-3.2565,1.589,9.7612;-2.2288,1.6167,8.3199;-1.5004,.3405,9.8863;-2.1533,-.5385,9.7642;-1.2717,.4188,10.9735;-.1797,.0565,9.1762;.5324,.9403,8.7189;.248,-.9497,9.4041;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605610642239</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">0.005757826327 0.000816021264 0.026008527583 0.008703511115</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033820288 -0.001090111 0.000201135 0.000341741 0.000622422 0.001115672 0.001452993 0.001937285 0.002522968 0.003045136 0.004574288 0.005333647 0.005708883 0.006703598 0.007712431 0.008450974 0.009709316 0.010877618 0.012304934 0.013435253 0.014900361 0.016485823 0.022087976 0.024358442 0.027396837 0.028450745 0.032024842 0.032534267 0.034336102 0.034760859 0.036724181 0.037581046 0.045904049 0.046677437 0.047439843 0.051137888 0.052280237 0.053190349 0.054637368 0.057572438 0.058642579 0.062633527 0.065558321 0.066561468 0.070000214 0.073431361 0.074364816 0.075663699 0.076350662 0.078890616 0.081621717 0.082428712 0.085237481 0.089253851 0.094694588 0.095436167 0.100118441 0.107063928 0.109030453 0.112440669 0.113841560 0.122310987 0.127427447 0.131640262 0.134229533 0.138188393 0.142041817 0.144696251 0.155555333 0.161759455 0.166383770 0.170162119 0.174434786 0.185578551 0.189204725 0.196180993 0.201971764 0.206595738 0.213639544 0.222972653 0.234022435 0.248062841 0.253355348 0.271886837 0.284936716 0.300805708 0.308618076 0.353668547 0.412843396 0.424087361 0.465489747 0.488155172 0.547475994 0.551964083 0.597955091 0.637087401 0.678678730 0.690998759 0.744324730 0.748808230 0.763880848 0.773235110 0.781346220 0.786348290 0.803849684 0.815705161 0.831117103 0.847984332 0.850773520 0.851163423 0.857005748 0.863553721 0.877062771 0.895748187 0.898290873 0.904031101 0.906399351 0.919974841 0.935445489 0.944344604 0.964302792 0.970196402 0.972781435 1.027365627 1.570654749 1.673022807</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.59117614" y3="-3.20985766" z3="11.49927922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49887266" y3="-2.15375226" z3="11.19464686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.90448983" y3="-3.37711747" z3="12.34915838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62455399" y3="-3.36753098" z3="11.86136554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26431192" y3="-4.13401141" z3="10.3310411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32324105" y3="-5.19121075" z3="10.6562387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23195774" y3="-3.96183508" z3="9.9802711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18667224" y3="-3.95908406" z3="9.12473591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2324927" y3="-4.16895053" z3="9.42260445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88776006" y3="-4.68110354" z3="8.34447669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12805154" y3="-2.33499323" z3="7.73408905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27105394" y3="-0.53672304" z3="6.19605035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63688845" y3="-1.16638417" z3="6.23871189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06339694" y3="0.49235869" z3="6.44445197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80683776" y3="-0.5424323" z3="4.75350162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05501514" y3="-0.07293454" z3="4.08714303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71208174" y3="0.09739844" z3="4.69909754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1600228" y3="-1.93786176" z3="4.24022454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85189373" y3="-2.40232529" z3="4.96503986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25129239" y3="-2.57038999" z3="4.25166756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79522868" y3="-1.9744789" z3="2.84679177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72564025" y3="-1.37316458" z3="2.85599348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10509437" y3="-3.01283451" z3="2.62056234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.88864033" y3="-1.47558973" z3="1.72038965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06082451" y3="-2.04242891" z3="1.70106071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37015678" y3="-1.58886225" z3="0.73163858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.63324634" y3="-0.40924457" z3="1.84721913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23399309" y3="-3.17039277" z3="7.57012385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22327658" y3="-1.02486145" z3="7.24240415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20096486" y3="-0.5353827" z3="7.32167979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1940025" y3="-2.6610383" z3="8.59844569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54851057" y3="2.9033758" z3="9.9191189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08534892" y3="3.79763822" z3="9.54997597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50597449" y3="2.94452389" z3="9.5684301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54450142" y3="2.9465701" z3="11.02414314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20194491" y3="1.61403251" z3="9.42315789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25797244" y3="1.58500077" z3="9.75738712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22178749" y3="1.61551948" z3="8.31749069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49597077" y3="0.34005657" z3="9.88407971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14424551" y3="-0.54064851" z3="9.76051454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26578679" y3="0.41841696" z3="10.96886433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1769443" y3="0.05759271" z3="9.17267968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53796819" y3="0.94281193" z3="8.71370733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25356888" y3="-0.9484835" z3="9.40271892">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5912,-3.2099,11.4993;-1.4989,-2.1538,11.1946;-.9045,-3.3771,12.3492;-2.6246,-3.3675,11.8614;-1.2643,-4.134,10.331;-1.3232,-5.1912,10.6562;-.232,-3.9618,9.9803;-2.1867,-3.9591,9.1247;-3.2325,-4.169,9.4226;-1.8878,-4.6811,8.3445;-1.1281,-2.335,7.7341;-.2711,-.5367,6.1961;.6369,-1.1664,6.2387;.0634,.4924,6.4445;-.8068,-.5424,4.7535;-.055,-.0729,4.0871;-1.7121,.0974,4.6991;-1.16,-1.9379,4.2402;-1.8519,-2.4023,4.965;-.2513,-2.5704,4.2517;-1.7952,-1.9745,2.8468;-2.7256,-1.3732,2.856;-2.1051,-3.0128,2.6206;-.8886,-1.4756,1.7204;.0608,-2.0424,1.7011;-1.3702,-1.5889,.7316;-.6332,-.4092,1.8472;-.234,-3.1704,7.5701;-1.2233,-1.0249,7.2424;-2.201,-.5354,7.3217;-2.194,-2.661,8.5984;-1.5485,2.9034,9.9191;-2.0853,3.7976,9.55;-.506,2.9445,9.5684;-1.5445,2.9466,11.0241;-2.2019,1.614,9.4232;-3.258,1.585,9.7574;-2.2218,1.6155,8.3175;-1.496,.3401,9.8841;-2.1442,-.5406,9.7605;-1.2658,.4184,10.9689;-.1769,.0576,9.1727;.538,.9428,8.7137;.2536,-.9485,9.4027;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605614344535</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">0.005863167074 0.000856488621 0.029280503166 0.008703557751</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033824213 -0.001268385 0.000192889 0.000349139 0.000621166 0.001115604 0.001452921 0.001935624 0.002543572 0.003049459 0.004575486 0.005349226 0.005717299 0.006740059 0.007712055 0.008458470 0.009710380 0.010929584 0.012307207 0.013442552 0.014904108 0.016589183 0.022107780 0.024370162 0.027402844 0.028452969 0.032037871 0.032535772 0.034342154 0.034760938 0.036754017 0.037613403 0.045906706 0.046688409 0.047443714 0.051141532 0.052280375 0.053193248 0.054710442 0.057851100 0.058646623 0.062695085 0.065622324 0.066564296 0.070008895 0.073458023 0.074368831 0.075683303 0.076356513 0.078893258 0.081674071 0.082506067 0.085317985 0.089264957 0.094698320 0.095446032 0.100118557 0.107067825 0.109035307 0.112442709 0.113869292 0.122342869 0.127496415 0.132158084 0.134255010 0.138188182 0.142136095 0.144700915 0.155584477 0.161760294 0.166467287 0.170200015 0.174465108 0.185605460 0.189206107 0.196181778 0.202045158 0.206608583 0.213639226 0.223011151 0.234031046 0.248222983 0.253518220 0.271916072 0.285024201 0.300822345 0.308649523 0.353682730 0.412844044 0.424089658 0.465520085 0.488155127 0.547509177 0.552004565 0.597955048 0.637088387 0.679023351 0.691842419 0.744326552 0.748809133 0.763884802 0.773235291 0.781346231 0.786353153 0.803849819 0.815717989 0.831747804 0.848143273 0.850817200 0.851164514 0.857008280 0.863553397 0.877796871 0.895758253 0.898327587 0.904032663 0.906403849 0.919987650 0.935462049 0.944356178 0.964306790 0.970221734 0.972782640 1.027436691 1.570661609 1.674865149</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60769715" y3="-3.20728375" z3="11.5063309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52760013" y3="-2.15036507" z3="11.20890638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.92871267" y3="-3.37498099" z3="12.36227781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64424222" y3="-3.3725778" z3="11.85945682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26458599" y3="-4.12620291" z3="10.33838303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32102656" y3="-5.18424259" z3="10.66633615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23446978" y3="-3.94250455" z3="9.99648723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18361794" y3="-3.95902039" z3="9.12572646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23148846" y3="-4.16980904" z3="9.41647652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87764817" y3="-4.68380137" z3="8.35068222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12091371" y3="-2.33746316" z3="7.73507582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26345728" y3="-0.54192595" z3="6.19302138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64340891" y3="-1.17312321" z3="6.23485474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07253733" y3="0.4866003" z3="6.44217532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8000577" y3="-0.54557652" z3="4.7504572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05022115" y3="-0.07227191" z3="4.08438611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70743995" y3="0.09154007" z3="4.69841609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14893584" y3="-1.94116148" z3="4.23501467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8309838" y3="-2.41236091" z3="4.96437776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23595765" y3="-2.56758562" z3="4.23561211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79633963" y3="-1.977652" z3="2.84778828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73291369" y3="-1.38642089" z3="2.86882987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09708335" y3="-3.01800761" z3="2.61933869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90570356" y3="-1.46343549" z3="1.71592201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05060394" y3="-2.01814767" z3="1.68604582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39406742" y3="-1.57868824" z3="0.73091677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66252684" y3="-0.39451144" z3="1.84530805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22475541" y3="-3.17127982" z3="7.579454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2168539" y3="-1.02987904" z3="7.23804654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1941449" y3="-0.53949394" z3="7.31640228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18963478" y3="-2.66161671" z3="8.59743189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54666665" y3="2.90140962" z3="9.91976827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08471963" y3="3.79468436" z3="9.55202775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5022993" y3="2.94547998" z3="9.57261382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.547366" y3="2.94044047" z3="11.02705186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19816213" y3="1.61267319" z3="9.41870117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25149675" y3="1.58076185" z3="9.7535869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22002785" y3="1.61600976" z3="8.31590778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49202437" y3="0.33640541" z3="9.87968547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14342973" y3="-0.54361686" z3="9.75184102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26776948" y3="0.41106196" z3="10.9689237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16885545" y3="0.05838279" z3="9.17191327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53756722" y3="0.94484703" z3="8.71166994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.26341778" y3="-0.94590254" z3="9.39874297">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6077,-3.2073,11.5063;-1.5276,-2.1504,11.2089;-.9287,-3.375,12.3623;-2.6442,-3.3726,11.8595;-1.2646,-4.1262,10.3384;-1.321,-5.1842,10.6663;-.2345,-3.9425,9.9965;-2.1836,-3.959,9.1257;-3.2315,-4.1698,9.4165;-1.8776,-4.6838,8.3507;-1.1209,-2.3375,7.7351;-.2635,-.5419,6.193;.6434,-1.1731,6.2349;.0725,.4866,6.4422;-.8001,-.5456,4.7505;-.0502,-.0723,4.0844;-1.7074,.0915,4.6984;-1.1489,-1.9412,4.235;-1.831,-2.4124,4.9644;-.236,-2.5676,4.2356;-1.7963,-1.9777,2.8478;-2.7329,-1.3864,2.8688;-2.0971,-3.018,2.6193;-.9057,-1.4634,1.7159;.0506,-2.0181,1.686;-1.3941,-1.5787,.7309;-.6625,-.3945,1.8453;-.2248,-3.1713,7.5795;-1.2169,-1.0299,7.238;-2.1941,-.5395,7.3164;-2.1896,-2.6616,8.5974;-1.5467,2.9014,9.9198;-2.0847,3.7947,9.552;-.5023,2.9455,9.5726;-1.5474,2.9404,11.0271;-2.1982,1.6127,9.4187;-3.2515,1.5808,9.7536;-2.22,1.616,8.3159;-1.492,.3364,9.8797;-2.1434,-.5436,9.7518;-1.2678,.4111,10.9689;-.1689,.0584,9.1719;.5376,.9448,8.7117;.2634,-.9459,9.3987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605616077567</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">0.005467586024 0.000884436684 0.028187616472 0.008707402265</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033844068 -0.001435848 0.000190376 0.000351723 0.000619390 0.001115997 0.001454998 0.001935491 0.002562346 0.003051846 0.004596670 0.005355327 0.005721929 0.006757960 0.007721943 0.008510613 0.009761791 0.010973800 0.012310380 0.013466240 0.014913717 0.016672705 0.022120565 0.024384830 0.027413721 0.028452173 0.032042098 0.032536559 0.034364880 0.034761776 0.036770885 0.037652290 0.045909366 0.046690957 0.047444995 0.051145169 0.052280558 0.053196980 0.054764419 0.058117255 0.058676936 0.062762267 0.065759792 0.066584461 0.070008334 0.073484875 0.074369137 0.075691825 0.076360252 0.078892946 0.081707077 0.082558334 0.085376530 0.089275410 0.094748471 0.095455947 0.100118730 0.107067882 0.109043393 0.112442064 0.113880377 0.122368330 0.127520585 0.132849640 0.134283031 0.138192283 0.142260308 0.144706825 0.155588135 0.161768629 0.166586740 0.170254949 0.174513277 0.185633666 0.189208111 0.196184671 0.202321901 0.206623492 0.213643963 0.223010455 0.234041624 0.248390707 0.253687748 0.271927596 0.285091592 0.300854170 0.308658508 0.353715450 0.412844700 0.424096902 0.465537513 0.488162143 0.547546848 0.552071776 0.597955320 0.637089402 0.679272887 0.693180251 0.744332237 0.748810394 0.763982987 0.773247735 0.781346726 0.786355997 0.803850354 0.815729879 0.832276672 0.848508411 0.850817097 0.851166311 0.857012756 0.863554246 0.878451897 0.895773003 0.898351195 0.904034036 0.906413758 0.919987818 0.935483719 0.944356518 0.964340867 0.970241945 0.972795342 1.027648004 1.570690860 1.676588698</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63187268" y3="-3.20565903" z3="11.51265064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55557828" y3="-2.14841555" z3="11.20945405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95323407" y3="-3.35985205" z3="12.37126695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66592274" y3="-3.38519411" z3="11.86104086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27251177" y3="-4.12296109" z3="10.34691766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31960558" y3="-5.18102393" z3="10.6703604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23733562" y3="-3.9349023" z3="10.01276633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17651973" y3="-3.95979659" z3="9.12679639">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22607284" y3="-4.17394305" z3="9.40948361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86148027" y3="-4.68373804" z3="8.35437738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11359762" y3="-2.33803754" z3="7.73686375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25663921" y3="-0.54535868" z3="6.19094644">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79344238" y3="-0.54983853" z3="4.74857077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04591587" y3="-0.0727729" z3="4.08254072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70343543" y3="0.08376627" z3="4.69781526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13689873" y3="-1.94627678" z3="4.23147216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80917001" y3="-2.42533538" z3="4.96511759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21922284" y3="-2.56591867" z3="4.22125683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79683736" y3="-1.9824444" z3="2.84977635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73972716" y3="-1.40180088" z3="2.88293262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08824658" y3="-3.02508431" z3="2.61820122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.92277197" y3="-1.45149675" z3="1.71244779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03947834" y3="-1.9952043" z3="1.67084174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.41905431" y3="-1.56684345" z3="0.73100547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69071446" y3="-0.38021357" z3="1.84559846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21501924" y3="-3.17019304" z3="7.58547824">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21108455" y3="-1.0317321" z3="7.23623775">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18944601" y3="-0.5433767" z3="7.31115028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1840598" y3="-2.66319379" z3="8.59625288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54474453" y3="2.89985964" z3="9.92249539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08244951" y3="3.79522183" z3="9.55783505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50207294" y3="2.94457732" z3="9.57330285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54259441" y3="2.93716327" z3="11.02780306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.1964125" y3="1.61137084" z3="9.42017118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25299832" y3="1.57931707" z3="9.75167471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21306205" y3="1.61768479" z3="8.31425318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48970488" y3="0.33627231" z3="9.87785287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13529886" y3="-0.54520389" z3="9.74969051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26142332" y3="0.41051898" z3="10.96282065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16866195" y3="0.05977918" z3="9.16782238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54121161" y3="0.94776293" z3="8.70698774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.26619489" y3="-0.94446494" z3="9.397323">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6319,-3.2057,11.5127;-1.5556,-2.1484,11.2095;-.9532,-3.3599,12.3713;-2.6659,-3.3852,11.861;-1.2725,-4.123,10.3469;-1.3196,-5.181,10.6704;-.2373,-3.9349,10.0128;-2.1765,-3.9598,9.1268;-3.2261,-4.1739,9.4095;-1.8615,-4.6837,8.3544;-1.1136,-2.338,7.7369;-.2566,-.5454,6.1909;.6502,-1.1767,6.2336;.0794,.4831,6.4391;-.7934,-.5498,4.7486;-.0459,-.0728,4.0825;-1.7034,.0838,4.6978;-1.1369,-1.9463,4.2315;-1.8092,-2.4253,4.9651;-.2192,-2.5659,4.2213;-1.7968,-1.9824,2.8498;-2.7397,-1.4018,2.8829;-2.0882,-3.0251,2.6182;-.9228,-1.4515,1.7124;.0395,-1.9952,1.6708;-1.4191,-1.5668,.731;-.6907,-.3802,1.8456;-.215,-3.1702,7.5855;-1.2111,-1.0317,7.2362;-2.1894,-.5434,7.3112;-2.1841,-2.6632,8.5963;-1.5447,2.8999,9.9225;-2.0824,3.7952,9.5578;-.5021,2.9446,9.5733;-1.5426,2.9372,11.0278;-2.1964,1.6114,9.4202;-3.253,1.5793,9.7517;-2.2131,1.6177,8.3143;-1.4897,.3363,9.8779;-2.1353,-.5452,9.7497;-1.2614,.4105,10.9628;-.1687,.0598,9.1678;.5412,.9478,8.707;.2662,-.9445,9.3973;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605616700973</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">0.005056574996 0.000896798118 0.031576334403 0.008703803931</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033849553 -0.001434570 0.000188257 0.000350514 0.000618883 0.001116932 0.001465036 0.001933503 0.002566527 0.003057285 0.004631841 0.005356259 0.005723015 0.006758697 0.007755080 0.008582748 0.009813675 0.010996703 0.012312842 0.013488619 0.014930164 0.016708888 0.022123188 0.024395043 0.027412665 0.028454050 0.032042998 0.032539282 0.034396022 0.034766822 0.036779879 0.037681088 0.045909320 0.046694757 0.047445355 0.051148620 0.052280186 0.053200733 0.054801386 0.058405364 0.058743928 0.062806966 0.065921150 0.066615577 0.070009163 0.073493425 0.074368883 0.075697980 0.076365228 0.078893683 0.081762202 0.082565919 0.085428496 0.089285935 0.094859021 0.095461324 0.100118706 0.107068492 0.109052077 0.112441643 0.113883833 0.122392508 0.127529865 0.133544806 0.134309028 0.138202261 0.142378025 0.144715458 0.155588240 0.161796465 0.166732698 0.170328963 0.174557345 0.185659303 0.189209485 0.196183626 0.202762850 0.206640883 0.213719842 0.223012210 0.234058802 0.248496249 0.253844460 0.271942765 0.285139576 0.300868738 0.308662604 0.353738460 0.412846659 0.424099099 0.465550646 0.488168908 0.547580185 0.552144639 0.597955415 0.637089644 0.679531811 0.694876244 0.744342958 0.748810128 0.764280830 0.773271443 0.781346910 0.786360213 0.803850202 0.815739957 0.832601170 0.848940378 0.850818416 0.851187346 0.857135896 0.863575325 0.879013500 0.895781967 0.898374790 0.904042495 0.906417692 0.919991229 0.935530564 0.944361603 0.964389283 0.970265825 0.972851562 1.027872786 1.570818280 1.678121626</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65008978" y3="-3.20717347" z3="11.5167284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58715461" y3="-2.14806944" z3="11.22166208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.97923542" y3="-3.36221046" z3="12.38145816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68805821" y3="-3.39454895" z3="11.85626052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27263824" y3="-4.1162555" z3="10.35330199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31867023" y3="-5.17672969" z3="10.67612609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23909483" y3="-3.91727183" z3="10.0295364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17454919" y3="-3.95850072" z3="9.12584696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22431152" y3="-4.17714188" z3="9.4022263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85104664" y3="-4.68097155" z3="8.3568635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10772637" y3="-2.33943218" z3="7.7358069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24944869" y3="-0.54805358" z3="6.18881388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65725258" y3="-1.17949571" z3="6.2316277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08665957" y3="0.48070259" z3="6.43678623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78696503" y3="-0.55330956" z3="4.74673058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04246313" y3="-0.07229421" z3="4.0803265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69988218" y3="0.07613116" z3="4.69786028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12457421" y3="-1.95077359" z3="4.228534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78656681" y3="-2.43717115" z3="4.96664241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20229336" y3="-2.56346603" z3="4.20777862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79716883" y3="-1.98732859" z3="2.85304333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74616991" y3="-1.41740346" z3="2.89823848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07931869" y3="-3.03186409" z3="2.61922036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9403999" y3="-1.44095227" z3="1.71002505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0282385" y3="-1.97240619" z3="1.65671404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.44490233" y3="-1.55848548" z3="0.73334164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72038994" y3="-0.36765376" z3="1.84516163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20901342" y3="-3.17249867" z3="7.58742444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20420928" y3="-1.03440985" z3="7.23330048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18196243" y3="-0.54407619" z3="7.30847748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18100246" y3="-2.66303361" z3="8.59356381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54464261" y3="2.89927221" z3="9.92208662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08482363" y3="3.7922236" z3="9.55605979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49992817" y3="2.94677895" z3="9.57589823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54635986" y3="2.93577986" z3="11.02935243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19091885" y3="1.61044184" z3="9.41644831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2452812" y3="1.57561017" z3="9.74887255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21026917" y3="1.6160485" z3="8.31348018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48212737" y3="0.33559838" z3="9.87523808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13095453" y3="-0.54587408" z3="9.74503788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25876759" y3="0.40860299" z3="10.96450708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15861309" y3="0.06170328" z3="9.167328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54408292" y3="0.95039189" z3="8.70488602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27739634" y3="-0.94104238" z3="9.39374942">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6501,-3.2072,11.5167;-1.5872,-2.1481,11.2217;-.9792,-3.3622,12.3815;-2.6881,-3.3945,11.8563;-1.2726,-4.1163,10.3533;-1.3187,-5.1767,10.6761;-.2391,-3.9173,10.0295;-2.1745,-3.9585,9.1258;-3.2243,-4.1771,9.4022;-1.851,-4.681,8.3569;-1.1077,-2.3394,7.7358;-.2494,-.5481,6.1888;.6573,-1.1795,6.2316;.0867,.4807,6.4368;-.787,-.5533,4.7467;-.0425,-.0723,4.0803;-1.6999,.0761,4.6979;-1.1246,-1.9508,4.2285;-1.7866,-2.4372,4.9666;-.2023,-2.5635,4.2078;-1.7972,-1.9873,2.853;-2.7462,-1.4174,2.8982;-2.0793,-3.0319,2.6192;-.9404,-1.441,1.71;.0282,-1.9724,1.6567;-1.4449,-1.5585,.7333;-.7204,-.3677,1.8452;-.209,-3.1725,7.5874;-1.2042,-1.0344,7.2333;-2.182,-.5441,7.3085;-2.181,-2.663,8.5936;-1.5446,2.8993,9.9221;-2.0848,3.7922,9.5561;-.4999,2.9468,9.5759;-1.5464,2.9358,11.0294;-2.1909,1.6104,9.4164;-3.2453,1.5756,9.7489;-2.2103,1.616,8.3135;-1.4821,.3356,9.8752;-2.131,-.5459,9.745;-1.2588,.4086,10.9645;-.1586,.0617,9.1673;.5441,.9504,8.7049;.2774,-.941,9.3937;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605618869936</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">0.004067337289 0.000832104673 0.030924972503 0.008709357315</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033871079 -0.001209313 0.000187424 0.000351430 0.000616402 0.001116923 0.001459250 0.001934643 0.002568757 0.003068760 0.004664667 0.005358363 0.005737200 0.006760544 0.007785975 0.008627480 0.009845831 0.011004919 0.012314313 0.013494533 0.014961528 0.016727519 0.022123164 0.024409873 0.027413085 0.028462470 0.032043365 0.032545713 0.034415751 0.034773662 0.036784836 0.037696325 0.045910750 0.046721057 0.047455884 0.051151562 0.052280055 0.053203996 0.054811120 0.058470697 0.058897025 0.062829202 0.066057133 0.066667524 0.070025940 0.073501327 0.074372472 0.075700440 0.076369480 0.078895123 0.081849185 0.082569889 0.085442182 0.089292957 0.094968074 0.095478430 0.100120018 0.107069514 0.109060235 0.112441342 0.113886578 0.122414127 0.127529362 0.134066730 0.134372795 0.138211555 0.142455215 0.144717091 0.155596512 0.161844814 0.166860739 0.170381768 0.174593452 0.185693647 0.189215207 0.196184552 0.203477642 0.206642608 0.213779423 0.223051476 0.234075508 0.248630914 0.253889026 0.271956508 0.285157805 0.300880035 0.308672959 0.353749463 0.412848731 0.424100566 0.465553005 0.488176174 0.547594147 0.552198541 0.597955430 0.637091792 0.679638229 0.696335603 0.744349915 0.748810728 0.764780646 0.773307732 0.781353558 0.786377849 0.803849934 0.815746385 0.832753657 0.849635937 0.850856042 0.851403265 0.857339097 0.863595514 0.879460437 0.895796244 0.898411474 0.904060330 0.906434355 0.919991765 0.935546800 0.944367827 0.964437955 0.970286294 0.972953968 1.028145810 1.571057830 1.678976890</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67364956" y3="-3.20543344" z3="11.52157649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.61500104" y3="-2.14569099" z3="11.22321867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.0046547" y3="-3.35038613" z3="12.38919974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70939957" y3="-3.40586844" z3="11.85368652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28131152" y3="-4.11367201" z3="10.35773014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31765273" y3="-5.17235692" z3="10.67916055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24448118" y3="-3.90818205" z3="10.04133536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16801838" y3="-3.96025433" z3="9.12408362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22061777" y3="-4.17994251" z3="9.3918252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.83721829" y3="-4.6839408" z3="8.35771657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09941318" y3="-2.33950558" z3="7.73758942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24209185" y3="-0.5494997" z3="6.18736902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66482241" y3="-1.18067935" z3="6.23036453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09368054" y3="0.47946512" z3="6.43480961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78066601" y3="-0.5553816" z3="4.74541097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03931739" y3="-0.0698565" z3="4.07855404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.696635" y3="0.06979199" z3="4.6985636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11186144" y3="-1.9541201" z3="4.22649171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7624655" y3="-2.44785601" z3="4.96969262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.18459107" y3="-2.55877766" z3="4.19481774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79760067" y3="-1.99325223" z3="2.85784313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75294386" y3="-1.43520622" z3="2.91516602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06929704" y3="-3.04014957" z3="2.62237837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.95897168" y3="-1.43109092" z3="1.7090222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01577184" y3="-1.94983582" z3="1.64383719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47121102" y3="-1.55026273" z3="0.73632753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.75131491" y3="-0.35551793" z3="1.84787496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19804297" y3="-3.16995579" z3="7.59509632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19752619" y3="-1.03548682" z3="7.23187675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17629702" y3="-0.54764673" z3="7.30404842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17458722" y3="-2.66432341" z3="8.59176051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54185278" y3="2.89792906" z3="9.92156116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08237299" y3="3.79199777" z3="9.55830677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49912314" y3="2.94707067" z3="9.57348353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54107454" y3="2.93264366" z3="11.02717243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18930392" y3="1.60826632" z3="9.41633913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2454704" y3="1.57260508" z3="9.7466878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2048533" y3="1.61564215" z3="8.31099218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47948106" y3="0.33419772" z3="9.87401865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12317297" y3="-0.54868104" z3="9.743537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25316234" y3="0.40733896" z3="10.96016682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15630787" y3="0.06277785" z3="9.1653195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54896493" y3="0.95264499" z3="8.70301115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28141258" y3="-0.94017067" z3="9.39334924">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6736,-3.2054,11.5216;-1.615,-2.1457,11.2232;-1.0047,-3.3504,12.3892;-2.7094,-3.4059,11.8537;-1.2813,-4.1137,10.3577;-1.3177,-5.1724,10.6792;-.2445,-3.9082,10.0413;-2.168,-3.9603,9.1241;-3.2206,-4.1799,9.3918;-1.8372,-4.6839,8.3577;-1.0994,-2.3395,7.7376;-.2421,-.5495,6.1874;.6648,-1.1807,6.2304;.0937,.4795,6.4348;-.7807,-.5554,4.7454;-.0393,-.0699,4.0786;-1.6966,.0698,4.6986;-1.1119,-1.9541,4.2265;-1.7625,-2.4479,4.9697;-.1846,-2.5588,4.1948;-1.7976,-1.9933,2.8578;-2.7529,-1.4352,2.9152;-2.0693,-3.0401,2.6224;-.959,-1.4311,1.709;.0158,-1.9498,1.6438;-1.4712,-1.5503,.7363;-.7513,-.3555,1.8479;-.198,-3.17,7.5951;-1.1975,-1.0355,7.2319;-2.1763,-.5476,7.304;-2.1746,-2.6643,8.5918;-1.5419,2.8979,9.9216;-2.0824,3.792,9.5583;-.4991,2.9471,9.5735;-1.5411,2.9326,11.0272;-2.1893,1.6083,9.4163;-3.2455,1.5726,9.7467;-2.2049,1.6156,8.311;-1.4795,.3342,9.874;-2.1232,-.5487,9.7435;-1.2532,.4073,10.9602;-.1563,.0628,9.1653;.549,.9526,8.703;.2814,-.9402,9.3933;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605619839506</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">0.003055998807 0.000738901587 0.031058639499 0.008707465634</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033862430 -0.000892889 0.000188494 0.000350444 0.000614465 0.001117143 0.001461150 0.001932682 0.002570748 0.003086988 0.004684299 0.005360865 0.005762567 0.006766153 0.007803739 0.008650785 0.009843573 0.011004710 0.012314411 0.013492036 0.014986484 0.016730428 0.022126473 0.024424006 0.027416521 0.028478023 0.032045232 0.032554445 0.034421367 0.034780494 0.036787116 0.037701175 0.045917413 0.046768180 0.047476050 0.051152345 0.052280910 0.053206392 0.054814579 0.058502865 0.058978910 0.062838746 0.066115734 0.066697697 0.070030645 0.073510608 0.074374629 0.075703611 0.076373667 0.078897659 0.081971913 0.082578006 0.085464607 0.089298652 0.095032185 0.095483795 0.100120216 0.107069983 0.109063657 0.112440438 0.113891699 0.122422849 0.127533708 0.134264145 0.134541142 0.138223102 0.142492767 0.144716330 0.155606549 0.161880736 0.166944536 0.170433449 0.174605665 0.185715758 0.189226184 0.196185409 0.204107100 0.206643056 0.213953310 0.223054182 0.234093532 0.248692774 0.253919811 0.271966777 0.285173058 0.300911920 0.308678769 0.353753060 0.412870733 0.424114625 0.465555043 0.488178325 0.547594023 0.552249869 0.597955876 0.637096228 0.679743647 0.697217062 0.744358402 0.748811074 0.765266140 0.773349262 0.781355578 0.786399095 0.803853362 0.815748410 0.832779423 0.849966059 0.850866451 0.851891639 0.857804024 0.863640536 0.879707860 0.895805089 0.898430875 0.904101826 0.906434986 0.920002730 0.935549686 0.944375535 0.964500121 0.970306591 0.973114665 1.028393268 1.571276978 1.679593563</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69294258" y3="-3.20889897" z3="11.52351467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64605968" y3="-2.14862559" z3="11.22889011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.02949042" y3="-3.35028345" z3="12.39632934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.730473" y3="-3.41885131" z3="11.85044466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28298937" y3="-4.10851175" z3="10.36411763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31888176" y3="-5.17102535" z3="10.6818327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24607104" y3="-3.89537112" z3="10.05776964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16616147" y3="-3.95830762" z3="9.12279849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21838766" y3="-4.18329936" z3="9.38387132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.82625109" y3="-4.67839415" z3="8.35934597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09428146" y3="-2.33957502" z3="7.73685322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23521992" y3="-0.55043551" z3="6.18670714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67218672" y3="-1.18080114" z3="6.23043586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09947613" y3="0.47893323" z3="6.43309473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77389842" y3="-0.55854535" z3="4.74500279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03530313" y3="-0.06935564" z3="4.07778159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69303264" y3="0.06211771" z3="4.69887117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09840777" y3="-1.95860132" z3="4.22518368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73798271" y3="-2.46034363" z3="4.97278796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16644081" y3="-2.5554153" z3="4.18233082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7973344" y3="-1.99856504" z3="2.86297729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75853196" y3="-1.45211826" z3="2.93320527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05918557" y3="-3.04744167" z3="2.62430701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.97742224" y3="-1.42022234" z3="1.7087458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00220867" y3="-1.92776887" z3="1.63017755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.49888523" y3="-1.53953279" z3="0.74099413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.78036613" y3="-0.34340374" z3="1.85146724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19327687" y3="-3.17123102" z3="7.59522458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19063805" y3="-1.03589951" z3="7.23112768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16936517" y3="-0.54704206" z3="7.30261951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17209956" y3="-2.66348801" z3="8.58911545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54178935" y3="2.89779554" z3="9.91743913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08482713" y3="3.78901032" z3="9.5508856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49722743" y3="2.94811527" z3="9.57098387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54362252" y3="2.93542885" z3="11.02440652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18407214" y3="1.6063528" z3="9.413106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23940921" y3="1.56878646" z3="9.74405063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2014677" y3="1.61146618" z3="8.30939079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47169957" y3="0.33409307" z3="9.8726633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1166087" y3="-0.54974082" z3="9.74295872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24764645" y3="0.40845277" z3="10.96081689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14812354" y3="0.06364194" z3="9.16447427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55296793" y3="0.95435767" z3="8.70193648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2906726" y3="-0.9380688" z3="9.39133566">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6929,-3.2089,11.5235;-1.6461,-2.1486,11.2289;-1.0295,-3.3503,12.3963;-2.7305,-3.4189,11.8504;-1.283,-4.1085,10.3641;-1.3189,-5.171,10.6818;-.2461,-3.8954,10.0578;-2.1662,-3.9583,9.1228;-3.2184,-4.1833,9.3839;-1.8263,-4.6784,8.3593;-1.0943,-2.3396,7.7369;-.2352,-.5504,6.1867;.6722,-1.1808,6.2304;.0995,.4789,6.4331;-.7739,-.5585,4.745;-.0353,-.0694,4.0778;-1.693,.0621,4.6989;-1.0984,-1.9586,4.2252;-1.738,-2.4603,4.9728;-.1664,-2.5554,4.1823;-1.7973,-1.9986,2.863;-2.7585,-1.4521,2.9332;-2.0592,-3.0474,2.6243;-.9774,-1.4202,1.7087;.0022,-1.9278,1.6302;-1.4989,-1.5395,.741;-.7804,-.3434,1.8515;-.1933,-3.1712,7.5952;-1.1906,-1.0359,7.2311;-2.1694,-.547,7.3026;-2.1721,-2.6635,8.5891;-1.5418,2.8978,9.9174;-2.0848,3.789,9.5509;-.4972,2.9481,9.571;-1.5436,2.9354,11.0244;-2.1841,1.6064,9.4131;-3.2394,1.5688,9.7441;-2.2015,1.6115,8.3094;-1.4717,.3341,9.8727;-2.1166,-.5497,9.743;-1.2476,.4085,10.9608;-.1481,.0636,9.1645;.553,.9544,8.7019;.2907,-.9381,9.3913;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605618035145</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">0.002895390766 0.000606066129 0.029608418241 0.008674244281</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033864698 -0.000610246 0.000189459 0.000351618 0.000612522 0.001118144 0.001452891 0.001931311 0.002571656 0.003112537 0.004704747 0.005364612 0.005780010 0.006777434 0.007826783 0.008655287 0.009843524 0.011008405 0.012315837 0.013489865 0.015007949 0.016732261 0.022131272 0.024443764 0.027422681 0.028487329 0.032047712 0.032562551 0.034421546 0.034782070 0.036790440 0.037702677 0.045931623 0.046816549 0.047507954 0.051152654 0.052281152 0.053208173 0.054813361 0.058495913 0.059036280 0.062841478 0.066130272 0.066707029 0.070042496 0.073518965 0.074377586 0.075705923 0.076377138 0.078905991 0.082086729 0.082601269 0.085470318 0.089302020 0.095060669 0.095499173 0.100122510 0.107070218 0.109065037 0.112439780 0.113896652 0.122426786 0.127540428 0.134291289 0.134702042 0.138229511 0.142506963 0.144713810 0.155615366 0.161912109 0.166976084 0.170455382 0.174611350 0.185747831 0.189246631 0.196184482 0.204742146 0.206654099 0.214030223 0.223105315 0.234102832 0.248733565 0.253911904 0.271978891 0.285183250 0.300918533 0.308701616 0.353758704 0.412892248 0.424115045 0.465554705 0.488178595 0.547594021 0.552270501 0.597956109 0.637098377 0.679772542 0.697613771 0.744358974 0.748811570 0.765633713 0.773384778 0.781370113 0.786455819 0.803855193 0.815750832 0.832780173 0.850157744 0.850877987 0.852598373 0.858330725 0.863673132 0.879886539 0.895812355 0.898465555 0.904123900 0.906450674 0.920009333 0.935559048 0.944376490 0.964526584 0.970325731 0.973244207 1.028518282 1.571416274 1.679814793</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.71507789" y3="-3.207384" z3="11.52650713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67282584" y3="-2.14587023" z3="11.23205273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.05699036" y3="-3.34337691" z3="12.40362832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.7526985" y3="-3.42648414" z3="11.84255413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29058903" y3="-4.1065621" z3="10.36680881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31776388" y3="-5.16621662" z3="10.68573658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.25232773" y3="-3.88535887" z3="10.06805437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16010472" y3="-3.96136444" z3="9.11952722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21495395" y3="-4.18807097" z3="9.37181449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.81244983" y3="-4.68241172" z3="8.35834465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08511017" y3="-2.34036296" z3="7.73917062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2265934" y3="-0.55225412" z3="6.18640719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.68060668" y3="-1.18309486" z3="6.22983574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10875578" y3="0.47722501" z3="6.43297176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.76738389" y3="-0.56001938" z3="4.74536621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03287947" y3="-0.06646273" z3="4.07705313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68916472" y3="0.05674691" z3="4.70272472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08686271" y3="-1.96095301" z3="4.22471859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71548487" y3="-2.46918505" z3="4.97696707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15091787" y3="-2.55069557" z3="4.17121329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79869659" y3="-2.00252118" z3="2.86942606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76471594" y3="-1.466558" z3="2.95152226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.05208869" y3="-3.05272421" z3="2.62901061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.99640059" y3="-1.41004287" z3="1.71024661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.01180507" y3="-1.90592808" z3="1.61954404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.52596301" y3="-1.53036317" z3="0.74708506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.80997454" y3="-0.33179445" z3="1.85688957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18130097" y3="-3.16965108" z3="7.60462486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18295189" y3="-1.03796863" z3="7.23015646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16262779" y3="-0.55124282" z3="7.29882141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16602417" y3="-2.66596108" z3="8.58622708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54053764" y3="2.89668727" z3="9.91228196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0852534" y3="3.78697957" z3="9.54637235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49801994" y3="2.94946118" z3="9.56400402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53978691" y3="2.93461272" z3="11.01790652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18221485" y3="1.60300118" z3="9.41052486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23748487" y3="1.56380906" z3="9.74160598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.19893931" y3="1.60659401" z3="8.30602554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46705486" y3="0.33320789" z3="9.87154605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10803014" y3="-0.55236431" z3="9.74204435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2423324" y3="0.4092556" z3="10.95870831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14231218" y3="0.06525217" z3="9.16429517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55957174" y3="0.95636165" z3="8.70092144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29739859" y3="-0.93655936" z3="9.39112555">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7151,-3.2074,11.5265;-1.6728,-2.1459,11.2321;-1.057,-3.3434,12.4036;-2.7527,-3.4265,11.8426;-1.2906,-4.1066,10.3668;-1.3178,-5.1662,10.6857;-.2523,-3.8854,10.0681;-2.1601,-3.9614,9.1195;-3.215,-4.1881,9.3718;-1.8124,-4.6824,8.3583;-1.0851,-2.3404,7.7392;-.2266,-.5523,6.1864;.6806,-1.1831,6.2298;.1088,.4772,6.433;-.7674,-.56,4.7454;-.0329,-.0665,4.0771;-1.6892,.0567,4.7027;-1.0869,-1.961,4.2247;-1.7155,-2.4692,4.977;-.1509,-2.5507,4.1712;-1.7987,-2.0025,2.8694;-2.7647,-1.4666,2.9515;-2.0521,-3.0527,2.629;-.9964,-1.41,1.7102;-.0118,-1.9059,1.6195;-1.526,-1.5304,.7471;-.81,-.3318,1.8569;-.1813,-3.1697,7.6046;-1.183,-1.038,7.2302;-2.1626,-.5512,7.2988;-2.166,-2.666,8.5862;-1.5405,2.8967,9.9123;-2.0853,3.787,9.5464;-.498,2.9495,9.564;-1.5398,2.9346,11.0179;-2.1822,1.603,9.4105;-3.2375,1.5638,9.7416;-2.1989,1.6066,8.306;-1.4671,.3332,9.8715;-2.108,-.5524,9.742;-1.2423,.4093,10.9587;-.1423,.0653,9.1643;.5596,.9564,8.7009;.2974,-.9366,9.3911;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605611695831</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">0.002622994066 0.000529082573 0.029899184307 0.008648858098</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.033846371 -0.000425781 0.000192124 0.000352311 0.000614412 0.001117889 0.001448846 0.001929119 0.002573311 0.003145154 0.004708361 0.005365873 0.005791175 0.006789228 0.007841850 0.008656618 0.009852498 0.011022082 0.012323636 0.013490114 0.015019905 0.016732532 0.022136287 0.024462099 0.027428291 0.028496479 0.032050490 0.032567645 0.034424644 0.034781926 0.036793039 0.037702505 0.045947281 0.046860716 0.047529819 0.051152604 0.052282307 0.053209508 0.054812969 0.058493505 0.059041381 0.062843951 0.066129408 0.066706518 0.070041924 0.073527865 0.074381191 0.075708876 0.076382573 0.078910608 0.082200543 0.082631129 0.085489011 0.089305048 0.095069291 0.095500581 0.100122626 0.107071703 0.109065902 0.112438915 0.113899510 0.122427366 0.127563901 0.134317782 0.134772668 0.138238063 0.142512072 0.144714597 0.155619075 0.161928239 0.166988948 0.170470887 0.174611823 0.185755720 0.189264693 0.196192351 0.205129270 0.206683490 0.214147973 0.223100738 0.234113790 0.248737410 0.253909147 0.271988517 0.285205120 0.300938069 0.308706945 0.353763275 0.412925875 0.424122809 0.465566193 0.488205167 0.547602506 0.552287747 0.597956297 0.637124258 0.679806545 0.697710223 0.744359785 0.748811868 0.765825136 0.773412741 0.781373909 0.786545432 0.803861527 0.815753114 0.832796145 0.850192676 0.850876843 0.853087205 0.858866458 0.863704726 0.879932371 0.895816737 0.898473379 0.904149047 0.906452811 0.920022873 0.935606747 0.944378792 0.964597944 0.970345144 0.973405241 1.028661174 1.571495765 1.679979805</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69344608" y3="-3.20763481" z3="11.5231049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64404491" y3="-2.1471327" z3="11.2275931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.03030012" y3="-3.34905497" z3="12.39570227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73060623" y3="-3.41677912" z3="11.84792167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28491217" y3="-4.11000803" z3="10.36221999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31839862" y3="-5.17020179" z3="10.68180179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24784022" y3="-3.89681283" z3="10.05495955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16499483" y3="-3.96014236" z3="9.12163553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21813058" y3="-4.18400884" z3="9.38204778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.82561227" y3="-4.68151106" z3="8.35776996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09294857" y3="-2.33970837" z3="7.73794426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23455709" y3="-0.55038354" z3="6.18725233">
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                        </atom>
                        <atom elementType="H" id="a13" x3="0.67265611" y3="-1.18113673" z3="6.23060785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77404068" y3="-0.55769201" z3="4.74576372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03604128" y3="-0.06833183" z3="4.07816304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69297315" y3="0.06317134" z3="4.70066469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09921443" y3="-1.95760668" z3="4.22607944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73885321" y3="-2.45865627" z3="4.97366621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16767365" y3="-2.55474737" z3="4.18354109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79792973" y3="-1.99790141" z3="2.86405508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75844137" y3="-1.45089648" z3="2.93381035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06055288" y3="-3.04638641" z3="2.62588807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.97759575" y3="-1.42069576" z3="1.71019294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00166697" y3="-1.92839434" z3="1.63199258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.49874287" y3="-1.54012105" z3="0.7424299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.78007536" y3="-0.34405397" z3="1.85305321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19096413" y3="-3.17025347" z3="7.59828029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19025067" y3="-1.03623722" z3="7.23144155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16934211" y3="-0.5484636" z3="7.30223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17107092" y3="-2.66465128" z3="8.58882382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54164007" y3="2.89765319" z3="9.91575219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08467249" y3="3.78904876" z3="9.54987816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49840688" y3="2.94838019" z3="9.56801459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54161272" y3="2.93521994" z3="11.02183551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18517988" y3="1.60561224" z3="9.41291419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24051576" y3="1.56809692" z3="9.74414104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20228639" y3="1.61013191" z3="8.30857905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47235867" y3="0.33401369" z3="9.87298963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11563397" y3="-0.55021985" z3="9.74352409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24747524" y3="0.40911894" z3="10.96033262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14843346" y3="0.06387754" z3="9.16510393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55430805" y3="0.95427778" z3="8.70237678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29008456" y3="-0.93831176" z3="9.39221136">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6934,-3.2076,11.5231;-1.644,-2.1471,11.2276;-1.0303,-3.3491,12.3957;-2.7306,-3.4168,11.8479;-1.2849,-4.11,10.3622;-1.3184,-5.1702,10.6818;-.2478,-3.8968,10.055;-2.165,-3.9601,9.1216;-3.2181,-4.184,9.382;-1.8256,-4.6815,8.3578;-1.0929,-2.3397,7.7379;-.2346,-.5504,6.1873;.6727,-1.1811,6.2306;.1007,.4789,6.4341;-.774,-.5577,4.7458;-.036,-.0683,4.0782;-1.693,.0632,4.7007;-1.0992,-1.9576,4.2261;-1.7389,-2.4587,4.9737;-.1677,-2.5547,4.1835;-1.7979,-1.9979,2.8641;-2.7584,-1.4509,2.9338;-2.0606,-3.0464,2.6259;-.9776,-1.4207,1.7102;.0017,-1.9284,1.632;-1.4987,-1.5401,.7424;-.7801,-.3441,1.8531;-.191,-3.1703,7.5983;-1.1903,-1.0362,7.2314;-2.1693,-.5485,7.3022;-2.1711,-2.6647,8.5888;-1.5416,2.8977,9.9158;-2.0847,3.789,9.5499;-.4984,2.9484,9.568;-1.5416,2.9352,11.0218;-2.1852,1.6056,9.4129;-3.2405,1.5681,9.7441;-2.2023,1.6101,8.3086;-1.4724,.334,9.873;-2.1156,-.5502,9.7435;-1.2475,.4091,10.9603;-.1484,.0639,9.1651;.5543,.9543,8.7024;.2901,-.9383,9.3922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605628646781</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">0.000893779921 0.000170423196 0.026584710699 0.008708744781</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032818090 -0.004726092 0.000092295 0.000348496 0.000487306 0.000678864 0.001171198 0.001901131 0.002456128 0.002819286 0.004323371 0.005283643 0.005737106 0.006654567 0.007609555 0.008641212 0.009825695 0.011078233 0.012348454 0.013465754 0.014865703 0.016700699 0.022144187 0.024383551 0.027465174 0.028502475 0.032081579 0.032540036 0.034415298 0.034784811 0.036782863 0.037686145 0.046043163 0.047064243 0.047642910 0.051148712 0.052288352 0.053214490 0.054805563 0.058505822 0.058898851 0.062855837 0.066070605 0.066693027 0.069896662 0.073527902 0.074368910 0.075716095 0.076382142 0.078821154 0.082438927 0.082979296 0.085831712 0.089342041 0.095105743 0.095360673 0.100117885 0.107089879 0.109056171 0.112439592 0.113880560 0.122412540 0.127778095 0.134339547 0.135403379 0.138318788 0.142544691 0.144722541 0.155632952 0.162156851 0.167056288 0.170542876 0.174593585 0.185749695 0.189329088 0.196208616 0.206414756 0.209239698 0.215288367 0.223290618 0.234303118 0.248620976 0.253909435 0.271985677 0.285469437 0.300924659 0.308823316 0.353788734 0.413323470 0.424163692 0.465709946 0.488516617 0.547717793 0.552506074 0.597969603 0.637337216 0.680236964 0.698328877 0.744361921 0.748812923 0.767058347 0.773644909 0.781425318 0.787197674 0.803890336 0.815764123 0.832894737 0.850197569 0.850887835 0.854864271 0.862912715 0.865786762 0.880119969 0.895855273 0.898467499 0.904547144 0.906450398 0.920063565 0.935950233 0.944381631 0.965017139 0.970402798 0.974766165 1.029967929 1.572169693 1.681598745</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69431763" y3="-3.20255587" z3="11.50795512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63607353" y3="-2.14491585" z3="11.20561423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.03621743" y3="-3.34274831" z3="12.38419169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73438373" y3="-3.40339115" z3="11.83012532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28500606" y3="-4.11365275" z3="10.35840056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32628635" y3="-5.17426589" z3="10.68410361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24695448" y3="-3.90570475" z3="10.04950166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16519535" y3="-3.96858434" z3="9.11451686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21774757" y3="-4.19362337" z3="9.37169033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.82369291" y3="-4.69124896" z3="8.35322336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08246771" y3="-2.3434511" z3="7.74298456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2289901" y3="-0.5513308" z3="6.19250253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67636512" y3="-1.18499406" z3="6.23108609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10950049" y3="0.47613941" z3="6.44324147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77263843" y3="-0.55127323" z3="4.75241835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0342785" y3="-0.06413109" z3="4.08326609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68872587" y3="0.07451682" z3="4.71143269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10650658" y3="-1.94953234" z3="4.23476986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74838517" y3="-2.44469281" z3="4.98387958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17810269" y3="-2.55160375" z3="4.1931357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80557053" y3="-1.99006549" z3="2.87352694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.76366198" y3="-1.43853075" z3="2.94192538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0727045" y3="-3.0377812" z3="2.63720004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.98071596" y3="-1.41915352" z3="1.72049791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.00333989" y3="-1.93078255" z3="1.6462545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.49963822" y3="-1.53848683" z3="0.75162377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.77915184" y3="-0.34365606" z3="1.86299553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.17353944" y3="-3.16907874" z3="7.61529573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18570736" y3="-1.04271594" z3="7.23274367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16901862" y3="-0.56283733" z3="7.29774699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16924568" y3="-2.67387312" z3="8.58101052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54615198" y3="2.89817546" z3="9.89463192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09256697" y3="3.78554342" z3="9.52329345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50394884" y3="2.94650269" z3="9.54173558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54135349" y3="2.9464871" z3="11.00084317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18700973" y3="1.59933328" z3="9.40798336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24089987" y3="1.5619024" z3="9.74379826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2083809" y3="1.59118206" z3="8.30414139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46818799" y3="0.33418602" z3="9.87804163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10676559" y3="-0.55391841" z3="9.74978681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24745543" y3="0.41595766" z3="10.96687259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14029382" y3="0.06570854" z3="9.17696168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.56208716" y3="0.954118" z3="8.71456486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29496416" y3="-0.93778516" z3="9.40085751">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6943,-3.2026,11.508;-1.6361,-2.1449,11.2056;-1.0362,-3.3427,12.3842;-2.7344,-3.4034,11.8301;-1.285,-4.1137,10.3584;-1.3263,-5.1743,10.6841;-.247,-3.9057,10.0495;-2.1652,-3.9686,9.1145;-3.2177,-4.1936,9.3717;-1.8237,-4.6912,8.3532;-1.0825,-2.3435,7.743;-.229,-.5513,6.1925;.6764,-1.185,6.2311;.1095,.4761,6.4432;-.7726,-.5513,4.7524;-.0343,-.0641,4.0833;-1.6887,.0745,4.7114;-1.1065,-1.9495,4.2348;-1.7484,-2.4447,4.9839;-.1781,-2.5516,4.1931;-1.8056,-1.9901,2.8735;-2.7637,-1.4385,2.9419;-2.0727,-3.0378,2.6372;-.9807,-1.4192,1.7205;-.0033,-1.9308,1.6463;-1.4996,-1.5385,.7516;-.7792,-.3437,1.863;-.1735,-3.1691,7.6153;-1.1857,-1.0427,7.2327;-2.169,-.5628,7.2977;-2.1692,-2.6739,8.581;-1.5462,2.8982,9.8946;-2.0926,3.7855,9.5233;-.5039,2.9465,9.5417;-1.5414,2.9465,11.0008;-2.187,1.5993,9.408;-3.2409,1.5619,9.7438;-2.2084,1.5912,8.3041;-1.4682,.3342,9.878;-2.1068,-.5539,9.7498;-1.2475,.416,10.9669;-.1403,.0657,9.177;.5621,.9541,8.7146;.295,-.9378,9.4009;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605591886970</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">0.004828757292 0.000773845219 0.027484968157 0.008711522305</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032880729 -0.000004364 0.000087045 0.000353990 0.000646608 0.001000887 0.001175515 0.001955718 0.002527514 0.003123321 0.004326953 0.005336118 0.005829159 0.006700594 0.007619617 0.008677184 0.009856999 0.011086377 0.012349021 0.013472799 0.014875560 0.016700768 0.022146413 0.024407285 0.027477606 0.028503574 0.032112940 0.032546124 0.034424418 0.034784990 0.036782143 0.037685448 0.046043337 0.047063990 0.047646181 0.051148926 0.052292733 0.053222743 0.054832523 0.058537468 0.058907546 0.062857614 0.066071009 0.066696233 0.069918591 0.073544924 0.074407446 0.075755461 0.076396729 0.078821077 0.082449414 0.083031511 0.085849312 0.089345448 0.095107649 0.095376357 0.100117949 0.107089677 0.109056304 0.112447545 0.113970430 0.122415711 0.127784532 0.134339587 0.135427302 0.138327052 0.142544814 0.144725548 0.155639769 0.162158612 0.167058464 0.170551603 0.174599016 0.185750498 0.189339749 0.196217370 0.206483923 0.209493189 0.215752656 0.223346219 0.234306720 0.248620473 0.253937719 0.272058945 0.285479597 0.300938918 0.308832313 0.353794440 0.413342919 0.424189204 0.465713235 0.488774313 0.547772298 0.552640848 0.597969567 0.637357832 0.680438089 0.698458922 0.744362448 0.748816495 0.767193760 0.773690227 0.781428381 0.787237092 0.803896260 0.815774923 0.832956686 0.850226520 0.850888484 0.854884708 0.863153132 0.868050430 0.880141201 0.895863765 0.898668365 0.904548012 0.906564384 0.920096165 0.935948295 0.944411155 0.965148056 0.970411407 0.975055162 1.030573849 1.572449652 1.682618413</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67310545" y3="-3.20725041" z3="11.51974353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60858856" y3="-2.14949943" z3="11.21836088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.00967305" y3="-3.35472956" z3="12.39101757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71270039" y3="-3.39761767" z3="11.84874365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28223085" y3="-4.12122008" z3="10.3621424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32643728" y3="-5.17977801" z3="10.68652624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2436131" y3="-3.92323167" z3="10.04799856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1669067" y3="-3.9658916" z3="9.12510744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21974183" y3="-4.18515234" z3="9.39084823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.83442457" y3="-4.68838598" z3="8.35913407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09288025" y3="-2.34405121" z3="7.74403104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23494458" y3="-0.55527581" z3="6.19285975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6700312" y3="-1.18912437" z3="6.23408641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1037728" y3="0.4717557" z3="6.44289254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77304978" y3="-0.55521468" z3="4.75083444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.02786459" y3="-0.0738841" z3="4.08512913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68494393" y3="0.07633778" z3="4.70421593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11416595" y3="-1.95048008" z3="4.22904736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76633635" y3="-2.44198694" z3="4.97245936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19066516" y3="-2.56085412" z3="4.19344811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80396617" y3="-1.98122007" z3="2.86165563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75676514" y3="-1.41928512" z3="2.92391279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08090514" y3="-3.02572662" z3="2.62242613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9664515" y3="-1.418025" z3="1.71299595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00561557" y3="-1.94123792" z3="1.64280773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4822996" y3="-1.5302233" z3="0.74120547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.75359103" y3="-0.34452745" z3="1.85608155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18836384" y3="-3.17256602" z3="7.60784854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19225889" y3="-1.04188214" z3="7.23493876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17256894" y3="-0.55601553" z3="7.30363805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17243816" y3="-2.67019358" z3="8.59282651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55003067" y3="2.90043572" z3="9.89563433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09621984" y3="3.78631061" z3="9.52099858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50711708" y3="2.95023413" z3="9.54638574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5487528" y3="2.94944884" z3="11.00157233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19049353" y3="1.60200383" z3="9.40614522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24535577" y3="1.56489499" z3="9.73923203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20947693" y3="1.59559436" z3="8.30176667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47464493" y3="0.33570897" z3="9.87679104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11550004" y3="-0.55115527" z3="9.75097475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25313014" y3="0.41876091" z3="10.96408161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14879464" y3="0.06297004" z3="9.17480053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55691807" y3="0.95102179" z3="8.71242039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28669773" y3="-0.94040428" z3="9.4026059">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6731,-3.2073,11.5197;-1.6086,-2.1495,11.2184;-1.0097,-3.3547,12.391;-2.7127,-3.3976,11.8487;-1.2822,-4.1212,10.3621;-1.3264,-5.1798,10.6865;-.2436,-3.9232,10.048;-2.1669,-3.9659,9.1251;-3.2197,-4.1852,9.3908;-1.8344,-4.6884,8.3591;-1.0929,-2.3441,7.744;-.2349,-.5553,6.1929;.67,-1.1891,6.2341;.1038,.4718,6.4429;-.773,-.5552,4.7508;-.0279,-.0739,4.0851;-1.6849,.0763,4.7042;-1.1142,-1.9505,4.229;-1.7663,-2.442,4.9725;-.1907,-2.5609,4.1934;-1.804,-1.9812,2.8617;-2.7568,-1.4193,2.9239;-2.0809,-3.0257,2.6224;-.9665,-1.418,1.713;.0056,-1.9412,1.6428;-1.4823,-1.5302,.7412;-.7536,-.3445,1.8561;-.1884,-3.1726,7.6078;-1.1923,-1.0419,7.2349;-2.1726,-.556,7.3036;-2.1724,-2.6702,8.5928;-1.55,2.9004,9.8956;-2.0962,3.7863,9.521;-.5071,2.9502,9.5464;-1.5488,2.9494,11.0016;-2.1905,1.602,9.4061;-3.2454,1.5649,9.7392;-2.2095,1.5956,8.3018;-1.4746,.3357,9.8768;-2.1155,-.5512,9.751;-1.2531,.4188,10.9641;-.1488,.063,9.1748;.5569,.951,8.7124;.2867,-.9404,9.4026;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605629463958</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">0.001365641509 0.000277174115 0.024478413324 0.008705684039</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032889278 -0.000289335 0.000238692 0.000360485 0.000630055 0.000846688 0.001175499 0.001944834 0.002508073 0.003155684 0.004327342 0.005343219 0.005845485 0.006696430 0.007612965 0.008719093 0.009881352 0.011085572 0.012354873 0.013490329 0.014876461 0.016702050 0.022147440 0.024411167 0.027478164 0.028503890 0.032116694 0.032545305 0.034424445 0.034785877 0.036782458 0.037688785 0.046050485 0.047066176 0.047645678 0.051149153 0.052290919 0.053226265 0.054828601 0.058561164 0.058907648 0.062857661 0.066071233 0.066697737 0.069911649 0.073537434 0.074417228 0.075771036 0.076413450 0.078826380 0.082454254 0.083043477 0.085885209 0.089345778 0.095106948 0.095370129 0.100118410 0.107090737 0.109060267 0.112451762 0.114077426 0.122415524 0.127789736 0.134342657 0.135433314 0.138324959 0.142546614 0.144725456 0.155638684 0.162159242 0.167060169 0.170558502 0.174598891 0.185755223 0.189343551 0.196218034 0.206481636 0.209525893 0.215856447 0.223343638 0.234294506 0.248621711 0.253940779 0.272063819 0.285473693 0.300937702 0.308829078 0.353789402 0.413345190 0.424186387 0.465721473 0.488768828 0.547775672 0.552642662 0.597970356 0.637361571 0.680440594 0.698470823 0.744368479 0.748818781 0.767206835 0.773694100 0.781428820 0.787241032 0.803900801 0.815776893 0.832976009 0.850226566 0.850889497 0.854885105 0.863160768 0.868080444 0.880146043 0.895863884 0.898703819 0.904550578 0.906566631 0.920111447 0.935946629 0.944411660 0.965212210 0.970419483 0.975118062 1.030723152 1.572481232 1.682709789</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65635253" y3="-3.20674826" z3="11.52125846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59073635" y3="-2.14779381" z3="11.2228547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.98519464" y3="-3.35750798" z3="12.38681818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69307433" y3="-3.39621882" z3="11.86009451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27644883" y3="-4.11770039" z3="10.35847226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32426978" y3="-5.1771543" z3="10.68217728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24134839" y3="-3.91991227" z3="10.03698078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17301946" y3="-3.96102501" z3="9.12906019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22391093" y3="-4.17865975" z3="9.40266624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.84865687" y3="-4.68538211" z3="8.36170394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10227016" y3="-2.34367804" z3="7.73853801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24363441" y3="-0.5534995" z3="6.18967648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66131732" y3="-1.1877287" z3="6.23123591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09546769" y3="0.47439498" z3="6.43903087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78247778" y3="-0.55461006" z3="4.74808322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03958461" y3="-0.07097037" z3="4.0821412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69522484" y3="0.07469066" z3="4.70297182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11961835" y3="-1.95089104" z3="4.22618657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77696948" y3="-2.44155983" z3="4.96568217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19613428" y3="-2.56116703" z3="4.1984383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79837168" y3="-1.98418295" z3="2.85413349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74911433" y3="-1.41825416" z3="2.90643527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07785052" y3="-3.0287214" z3="2.61683266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.94887516" y3="-1.42902094" z3="1.7097908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02083234" y3="-1.95708099" z3="1.64832515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45800345" y3="-1.54265955" z3="0.73516935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.73093082" y3="-0.35573163" z3="1.850322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20373044" y3="-3.17731603" z3="7.5923598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19940548" y3="-1.03966665" z3="7.23363598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17728312" y3="-0.55015572" z3="7.30792913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17623097" y3="-2.66584867" z3="8.5961345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54570084" y3="2.89979758" z3="9.91203465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08717289" y3="3.79162841" z3="9.54493576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5021645" y3="2.94867904" z3="9.56400648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54526091" y3="2.939208" z3="11.01821335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19286204" y3="1.60785403" z3="9.41204012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24813114" y3="1.57248614" z3="9.74421321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21115154" y3="1.61124372" z3="8.30783322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48300923" y3="0.33544229" z3="9.87410572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12829636" y3="-0.54774863" z3="9.74587188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25938398" y3="0.41146186" z3="10.96226699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15812227" y3="0.06192119" z3="9.16875412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5458054" y3="0.94975152" z3="8.70484955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27819317" y3="-0.94057751" z3="9.39810857">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6564,-3.2067,11.5213;-1.5907,-2.1478,11.2229;-.9852,-3.3575,12.3868;-2.6931,-3.3962,11.8601;-1.2764,-4.1177,10.3585;-1.3243,-5.1772,10.6822;-.2413,-3.9199,10.037;-2.173,-3.961,9.1291;-3.2239,-4.1787,9.4027;-1.8487,-4.6854,8.3617;-1.1023,-2.3437,7.7385;-.2436,-.5535,6.1897;.6613,-1.1877,6.2312;.0955,.4744,6.439;-.7825,-.5546,4.7481;-.0396,-.071,4.0821;-1.6952,.0747,4.703;-1.1196,-1.9509,4.2262;-1.777,-2.4416,4.9657;-.1961,-2.5612,4.1984;-1.7984,-1.9842,2.8541;-2.7491,-1.4183,2.9064;-2.0779,-3.0287,2.6168;-.9489,-1.429,1.7098;.0208,-1.9571,1.6483;-1.458,-1.5427,.7352;-.7309,-.3557,1.8503;-.2037,-3.1773,7.5924;-1.1994,-1.0397,7.2336;-2.1773,-.5502,7.3079;-2.1762,-2.6658,8.5961;-1.5457,2.8998,9.912;-2.0872,3.7916,9.5449;-.5022,2.9487,9.564;-1.5453,2.9392,11.0182;-2.1929,1.6079,9.412;-3.2481,1.5725,9.7442;-2.2112,1.6112,8.3078;-1.483,.3354,9.8741;-2.1283,-.5477,9.7459;-1.2594,.4115,10.9623;-.1581,.0619,9.1688;.5458,.9498,8.7048;.2782,-.9406,9.3981;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605632343468</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">0.001583511251 0.000390604326 0.027643738076 0.008706351357</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032704707 -0.000817901 0.000177701 0.000349843 0.000657821 0.001025834 0.001178358 0.001944375 0.002510132 0.003178469 0.004313753 0.005329364 0.005863381 0.006694130 0.007642904 0.008724044 0.009933529 0.011078982 0.012357594 0.013438785 0.014863195 0.016677771 0.022145096 0.024416369 0.027470041 0.028525630 0.032116388 0.032546610 0.034431415 0.034786721 0.036766908 0.037691475 0.046053035 0.047055646 0.047651422 0.051139092 0.052285228 0.053230640 0.054829063 0.058559714 0.058949140 0.062853718 0.066085603 0.066737552 0.069903439 0.073536404 0.074408222 0.075778551 0.076332912 0.078782956 0.082452662 0.083068234 0.085872763 0.089346248 0.095140082 0.095345833 0.100120000 0.107098096 0.109047526 0.112449625 0.113921528 0.122431125 0.127773841 0.134357134 0.135498238 0.138318102 0.142556885 0.144729241 0.155647301 0.162168886 0.167099836 0.170568705 0.174608253 0.185740837 0.189352897 0.196221297 0.206490316 0.209679757 0.215908972 0.223391902 0.234273662 0.248657762 0.253953538 0.272115292 0.285466645 0.300917882 0.308836245 0.353777671 0.413342123 0.424184357 0.465716051 0.488817632 0.547775349 0.552645319 0.597970744 0.637384516 0.680438199 0.698653858 0.744376417 0.748841051 0.767278483 0.773705710 0.781431624 0.787273924 0.803901731 0.815777233 0.833020907 0.850230544 0.850890794 0.854920391 0.863175952 0.868250031 0.880248138 0.895863957 0.898724276 0.904551463 0.906568112 0.920122345 0.935962650 0.944441245 0.965379823 0.970531744 0.975177234 1.030793264 1.572586845 1.682766012</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63806919" y3="-3.21118127" z3="11.51609718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56309261" y3="-2.15332702" z3="11.21715738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96501439" y3="-3.37032835" z3="12.37810268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67534943" y3="-3.38851446" z3="11.8582865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2749057" y3="-4.12692008" z3="10.35098898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32517283" y3="-5.18520712" z3="10.67339724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23893533" y3="-3.93893539" z3="10.02244688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17600394" y3="-3.96040048" z3="9.1275299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22665244" y3="-4.1743079" z3="9.40616881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85854374" y3="-4.68264689" z3="8.35482385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10959796" y3="-2.33983705" z3="7.74004971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25010991" y3="-0.54834082" z3="6.19353346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65588123" y3="-1.18076884" z3="6.23502608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08724855" y3="0.47949016" z3="6.44197922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78746264" y3="-0.55070495" z3="4.75113174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03897938" y3="-0.07333115" z3="4.08577144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69731507" y3="0.083753" z3="4.70073102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13228681" y3="-1.94603281" z3="4.23226112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80038606" y3="-2.42763627" z3="4.96786925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21403476" y3="-2.56473983" z3="4.21572705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79940388" y3="-1.97867425" z3="2.85388074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74427553" y3="-1.40163806" z3="2.8947527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08823241" y3="-3.02138626" z3="2.61947806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93350955" y3="-1.43959722" z3="1.71422937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03111597" y3="-1.97866732" z3="1.66515516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43447258" y3="-1.55327471" z3="0.73514438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70554513" y3="-0.36799343" z3="1.85004086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21200914" y3="-3.17281415" z3="7.58969533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20474921" y3="-1.03358004" z3="7.23882401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18269164" y3="-0.5437301" z3="7.3133493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18101091" y3="-2.66287214" z3="8.59949314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55004785" y3="2.90165774" z3="9.90443833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09350816" y3="3.79006851" z3="9.53173264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50723646" y3="2.94859895" z3="9.55433308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54800619" y3="2.94858701" z3="11.01034487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19466201" y3="1.60690292" z3="9.41231206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24911796" y3="1.57298856" z3="9.74719835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21538147" y3="1.60344529" z3="8.3077203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48283951" y3="0.33695859" z3="9.87895505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12775952" y3="-0.54677814" z3="9.75510221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25654648" y3="0.41826973" z3="10.96462751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1609659" y3="0.05981158" z3="9.17112022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54806798" y3="0.94722321" z3="8.71036528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27320816" y3="-0.94420146" z3="9.40100044">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6381,-3.2112,11.5161;-1.5631,-2.1533,11.2172;-.965,-3.3703,12.3781;-2.6753,-3.3885,11.8583;-1.2749,-4.1269,10.351;-1.3252,-5.1852,10.6734;-.2389,-3.9389,10.0224;-2.176,-3.9604,9.1275;-3.2267,-4.1743,9.4062;-1.8585,-4.6826,8.3548;-1.1096,-2.3398,7.74;-.2501,-.5483,6.1935;.6559,-1.1808,6.235;.0872,.4795,6.442;-.7875,-.5507,4.7511;-.039,-.0733,4.0858;-1.6973,.0838,4.7007;-1.1323,-1.946,4.2323;-1.8004,-2.4276,4.9679;-.214,-2.5647,4.2157;-1.7994,-1.9787,2.8539;-2.7443,-1.4016,2.8948;-2.0882,-3.0214,2.6195;-.9335,-1.4396,1.7142;.0311,-1.9787,1.6652;-1.4345,-1.5533,.7351;-.7055,-.368,1.85;-.212,-3.1728,7.5897;-1.2047,-1.0336,7.2388;-2.1827,-.5437,7.3133;-2.181,-2.6629,8.5995;-1.55,2.9017,9.9044;-2.0935,3.7901,9.5317;-.5072,2.9486,9.5543;-1.548,2.9486,11.0103;-2.1947,1.6069,9.4123;-3.2491,1.573,9.7472;-2.2154,1.6034,8.3077;-1.4828,.337,9.879;-2.1278,-.5468,9.7551;-1.2565,.4183,10.9646;-.161,.0598,9.1711;.5481,.9472,8.7104;.2732,-.9442,9.401;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605632968052</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">0.001974175916 0.000447760982 0.030109606546 0.008692707655</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032576221 -0.000503720 0.000106871 0.000342955 0.000642504 0.000875423 0.001169586 0.001942622 0.002491721 0.003090685 0.004249862 0.005329639 0.005780033 0.006693955 0.007658013 0.008743403 0.009979018 0.011090047 0.012420142 0.013417095 0.014855159 0.016684875 0.022145206 0.024401871 0.027459839 0.028535200 0.032116204 0.032547782 0.034425001 0.034786720 0.036775650 0.037693616 0.046064015 0.047058393 0.047655105 0.051140801 0.052287854 0.053222528 0.054825549 0.058584033 0.058942929 0.062857584 0.066122634 0.066782004 0.069920361 0.073530367 0.074417603 0.075795306 0.076334369 0.078817507 0.082454828 0.083090347 0.085971629 0.089349287 0.095170010 0.095385634 0.100119168 0.107106302 0.109060814 0.112452659 0.114001463 0.122441614 0.127786803 0.134363576 0.135564283 0.138326321 0.142568609 0.144749094 0.155668540 0.162170027 0.167133445 0.170594715 0.174618505 0.185754715 0.189352565 0.196221137 0.206518966 0.209742853 0.216135254 0.223370980 0.234270226 0.248688340 0.254018549 0.272144677 0.285434012 0.300921145 0.308845738 0.353782467 0.413356898 0.424190226 0.465738352 0.488798913 0.547782460 0.552686556 0.597979797 0.637392372 0.680517988 0.699102240 0.744392095 0.748844678 0.767379341 0.773717643 0.781431534 0.787389064 0.803906329 0.815777677 0.833217891 0.850246756 0.850896264 0.854915374 0.863182883 0.868511522 0.880462999 0.895867099 0.898800746 0.904558849 0.906572870 0.920148922 0.935975543 0.944444025 0.965478462 0.970576363 0.975252345 1.031011449 1.572817243 1.683256516</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62087435" y3="-3.21497386" z3="11.51329484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53298301" y3="-2.15863654" z3="11.21175584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94553896" y3="-3.38011357" z3="12.37226556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65847779" y3="-3.37885938" z3="11.86209585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2739525" y3="-4.13669096" z3="10.34852777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3388282" y3="-5.19454914" z3="10.67510753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23898341" y3="-3.95970305" z3="10.01339624">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18203333" y3="-3.96473749" z3="9.13000863">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23202568" y3="-4.17384246" z3="9.41384968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87370476" y3="-4.68902892" z3="8.35542801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10747506" y3="-2.345256" z3="7.74461621">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24768783" y3="-0.55238718" z3="6.19953282">
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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="a15" x3="-0.78699029" y3="-0.54798793" z3="4.75825512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03987378" y3="-0.07104484" z3="4.09263335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69410028" y3="0.08953169" z3="4.71308112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13749985" y3="-1.94061074" z3="4.23517332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80991279" y3="-2.42035938" z3="4.96821222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22254731" y3="-2.56409493" z3="4.21935223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80109741" y3="-1.96703969" z3="2.85518944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74110378" y3="-1.38227663" z3="2.89351692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.031417" y3="-1.98269454" z3="1.67117115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.42780021" y3="-1.54197202" z3="0.73829768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69011385" y3="-0.36539395" z3="1.85682813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21177563" y3="-3.18094067" z3="7.59384814">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18174906" y3="-0.55157796" z3="7.31739318">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18000853" y3="-2.66712037" z3="8.6031765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55399085" y3="2.90626134" z3="9.88158406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1000907" y3="3.79116663" z3="9.50470426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51277469" y3="2.95243172" z3="9.52670331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54702179" y3="2.96186205" z3="10.98703279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.201655" y3="1.60522792" z3="9.40449002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25500877" y3="1.5720562" z3="9.74328498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22678507" y3="1.59255724" z3="8.30044858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48740647" y3="0.34031952" z3="9.88027736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13126938" y3="-0.54558778" z3="9.76090108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26449531" y3="0.4289036" z3="10.96842542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16117548" y3="0.06067982" z3="9.17921172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54812681" y3="0.94427722" z3="8.71594671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27031748" y3="-0.94287465" z3="9.41212002">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6209,-3.215,11.5133;-1.533,-2.1586,11.2118;-.9455,-3.3801,12.3723;-2.6585,-3.3789,11.8621;-1.274,-4.1367,10.3485;-1.3388,-5.1945,10.6751;-.239,-3.9597,10.0134;-2.182,-3.9647,9.13;-3.232,-4.1738,9.4138;-1.8737,-4.689,8.3554;-1.1075,-2.3453,7.7446;-.2477,-.5524,6.1995;.6561,-1.1883,6.2384;.0937,.4739,6.4517;-.787,-.548,4.7583;-.0399,-.071,4.0926;-1.6941,.0895,4.7131;-1.1375,-1.9406,4.2352;-1.8099,-2.4204,4.9682;-.2225,-2.5641,4.2194;-1.8011,-1.967,2.8552;-2.7411,-1.3823,2.8935;-2.098,-3.0069,2.6194;-.9279,-1.4346,1.7186;.0314,-1.9827,1.6712;-1.4278,-1.542,.7383;-.6901,-.3654,1.8568;-.2118,-3.1809,7.5938;-1.2034,-1.0397,7.2432;-2.1817,-.5516,7.3174;-2.18,-2.6671,8.6032;-1.554,2.9063,9.8816;-2.1001,3.7912,9.5047;-.5128,2.9524,9.5267;-1.547,2.9619,10.987;-2.2017,1.6052,9.4045;-3.255,1.5721,9.7433;-2.2268,1.5926,8.3004;-1.4874,.3403,9.8803;-2.1313,-.5456,9.7609;-1.2645,.4289,10.9684;-.1612,.0607,9.1792;.5481,.9443,8.7159;.2703,-.9429,9.4121;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605628293863</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">0.002029085090 0.000432480951 0.030309739184 0.008780557376</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032590633 -0.000164650 0.000160696 0.000341099 0.000644280 0.000875529 0.001172211 0.001949738 0.002504076 0.003153405 0.004257324 0.005332388 0.005800662 0.006705122 0.007688897 0.008744364 0.009994688 0.011089869 0.012458431 0.013417563 0.014854585 0.016688753 0.022146304 0.024402528 0.027459944 0.028554250 0.032116244 0.032550478 0.034424341 0.034786929 0.036781604 0.037692975 0.046077434 0.047068928 0.047659115 0.051141246 0.052291894 0.053221373 0.054832759 0.058588267 0.058941177 0.062858785 0.066143873 0.066830785 0.069938211 0.073529420 0.074432944 0.075815616 0.076342351 0.078840779 0.082454600 0.083082774 0.086031536 0.089352484 0.095169180 0.095424133 0.100119117 0.107115482 0.109067171 0.112453484 0.114070666 0.122460443 0.127789518 0.134363987 0.135563676 0.138332899 0.142567541 0.144769400 0.155703603 0.162171358 0.167159464 0.170595982 0.174615848 0.185762566 0.189352009 0.196224509 0.206520289 0.209787040 0.216184465 0.223371991 0.234285566 0.248687089 0.254055927 0.272180263 0.285439806 0.300904632 0.308865632 0.353782214 0.413369903 0.424197133 0.465774034 0.488802237 0.547782521 0.552733912 0.597997649 0.637417840 0.680568143 0.699190530 0.744399410 0.748856927 0.767393964 0.773732084 0.781433486 0.787712202 0.803914572 0.815778528 0.833461519 0.850249511 0.850906790 0.854921687 0.863186633 0.868555951 0.880467889 0.895869216 0.898851412 0.904566419 0.906580321 0.920152847 0.935998875 0.944456809 0.965573115 0.970642255 0.975258190 1.031136287 1.572942401 1.683593580</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63690415" y3="-3.21038385" z3="11.51392235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56165954" y3="-2.15275575" z3="11.2142936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96297185" y3="-3.36862479" z3="12.37534136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67367899" y3="-3.38775494" z3="11.85802803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27426153" y3="-4.12620123" z3="10.34934361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32686581" y3="-5.18482423" z3="10.67358111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23951158" y3="-3.93779144" z3="10.01960692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1773866" y3="-3.96149016" z3="9.12650526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22750986" y3="-4.17541709" z3="9.40625129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86104964" y3="-4.68477248" z3="8.35449604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10838965" y3="-2.34069486" z3="7.73966601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25013485" y3="-0.54812187" z3="6.19372887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65588976" y3="-1.18062531" z3="6.23518382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08729111" y3="0.47984934" z3="6.44308868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7880852" y3="-0.55023272" z3="4.75178963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04209954" y3="-0.07128585" z3="4.08569759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69861045" y3="0.08256463" z3="4.70363031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13089093" y3="-1.94600042" z3="4.23238685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79785248" y3="-2.42878764" z3="4.96816606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21186717" y3="-2.56327507" z3="4.21506089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79845324" y3="-1.97966383" z3="2.85457949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74337087" y3="-1.40327515" z3="2.89553893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08685463" y3="-3.02235293" z3="2.6206016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93363937" y3="-1.44059286" z3="1.71468804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03065197" y3="-1.97951454" z3="1.66514901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43521498" y3="-1.55438606" z3="0.73603591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70574517" y3="-0.36909608" z3="1.85081427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21042163" y3="-3.17396005" z3="7.59019238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20500673" y3="-1.03505072" z3="7.23812835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18335698" y3="-0.54645227" z3="7.312611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18096611" y3="-2.66453195" z3="8.59748387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54794231" y3="2.90232695" z3="9.90537158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09019042" y3="3.79232732" z3="9.535014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50527861" y3="2.9487624" z3="9.55482893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54511234" y3="2.94709807" z3="11.01134684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19579503" y3="1.60833755" z3="9.41256009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2502761" y3="1.57474391" z3="9.7473351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21667935" y3="1.60635754" z3="8.30832524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48498108" y3="0.33762171" z3="9.87830532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13064405" y3="-0.54583153" z3="9.75325944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26025381" y3="0.41759646" z3="10.96571444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16120277" y3="0.06087657" z3="9.17238744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54633611" y3="0.9474788" z3="8.71043783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27258466" y3="-0.94280622" z3="9.40189544">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6369,-3.2104,11.5139;-1.5617,-2.1528,11.2143;-.963,-3.3686,12.3753;-2.6737,-3.3878,11.858;-1.2743,-4.1262,10.3493;-1.3269,-5.1848,10.6736;-.2395,-3.9378,10.0196;-2.1774,-3.9615,9.1265;-3.2275,-4.1754,9.4063;-1.861,-4.6848,8.3545;-1.1084,-2.3407,7.7397;-.2501,-.5481,6.1937;.6559,-1.1806,6.2352;.0873,.4798,6.4431;-.7881,-.5502,4.7518;-.0421,-.0713,4.0857;-1.6986,.0826,4.7036;-1.1309,-1.946,4.2324;-1.7979,-2.4288,4.9682;-.2119,-2.5633,4.2151;-1.7985,-1.9797,2.8546;-2.7434,-1.4033,2.8955;-2.0869,-3.0224,2.6206;-.9336,-1.4406,1.7147;.0307,-1.9795,1.6651;-1.4352,-1.5544,.736;-.7057,-.3691,1.8508;-.2104,-3.174,7.5902;-1.205,-1.0351,7.2381;-2.1834,-.5465,7.3126;-2.181,-2.6645,8.5975;-1.5479,2.9023,9.9054;-2.0902,3.7923,9.535;-.5053,2.9488,9.5548;-1.5451,2.9471,11.0113;-2.1958,1.6083,9.4126;-3.2503,1.5747,9.7473;-2.2167,1.6064,8.3083;-1.485,.3376,9.8783;-2.1306,-.5458,9.7533;-1.2603,.4176,10.9657;-.1612,.0609,9.1724;.5463,.9475,8.7104;.2726,-.9428,9.4019;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605639882429</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">0.000448080545 0.000104072919 0.024702367735 0.008657721932</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032514538 -0.001075758 0.000103558 0.000217604 0.000603738 0.000733479 0.001135324 0.001954363 0.002482391 0.002778762 0.004254756 0.005284522 0.005765719 0.006697562 0.007731154 0.008647523 0.009874786 0.011079343 0.012516337 0.013334755 0.014832004 0.016692572 0.022155848 0.024437887 0.027464853 0.028553125 0.032122997 0.032544525 0.034429259 0.034787581 0.036800302 0.037702976 0.046143408 0.047119763 0.047672554 0.051147312 0.052320971 0.053225901 0.054852973 0.058542984 0.058916160 0.062862674 0.066215542 0.067176175 0.069961800 0.073548148 0.074458007 0.076020087 0.076344966 0.078790539 0.082460318 0.083085791 0.086255942 0.089365072 0.095167275 0.095502817 0.100118622 0.107164440 0.109106056 0.112445424 0.114385702 0.122533637 0.127791783 0.134381770 0.135617377 0.138351334 0.142581398 0.144807917 0.155850226 0.162178514 0.167274555 0.170649644 0.174625278 0.185771995 0.189355057 0.196238954 0.206548143 0.209935844 0.216499348 0.223399254 0.234308911 0.248854672 0.254340374 0.272382246 0.285426460 0.300917164 0.308916210 0.353804299 0.413369059 0.424236764 0.465899566 0.488828401 0.547798789 0.552938746 0.598051410 0.637515910 0.680631546 0.699762470 0.744443153 0.748961274 0.767510484 0.773770749 0.781436102 0.788722569 0.803943832 0.815780952 0.834513450 0.850287578 0.850945188 0.855003537 0.863222400 0.868737278 0.880681065 0.895902015 0.899102342 0.904600967 0.906589417 0.920178930 0.936064702 0.944493956 0.966006099 0.971039346 0.975352310 1.031722520 1.573226423 1.684650858</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.61944994" y3="-3.21283823" z3="11.50306079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53751836" y3="-2.15663341" z3="11.20098264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.93826949" y3="-3.37664502" z3="12.35792428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65461554" y3="-3.38083021" z3="11.85640981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27527082" y3="-4.13446792" z3="10.33719773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33210422" y3="-5.1913591" z3="10.66280668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24157512" y3="-3.95466983" z3="9.99707092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18764493" y3="-3.96257424" z3="9.12244215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23683757" y3="-4.16977323" z3="9.4106996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88300211" y3="-4.68703448" z3="8.3465556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11572799" y3="-2.34096504" z3="7.73997873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25566258" y3="-0.54621952" z3="6.19732487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65171252" y3="-1.17678902" z3="6.23985732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07905503" y3="0.48243981" z3="6.44625566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79277134" y3="-0.55084374" z3="4.7549818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0509315" y3="-0.06217562" z3="4.09003253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70998088" y3="0.07253294" z3="4.70845153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12044608" y3="-1.94965779" z3="4.23383432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77954705" y3="-2.44096108" z3="4.97072227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19428702" y3="-2.55611918" z3="4.21290469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79032477" y3="-1.98970163" z3="2.85798919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73906003" y3="-1.41977085" z3="2.90107861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07138058" y3="-3.03477198" z3="2.62495894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93113024" y3="-1.44600659" z3="1.71605377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03425451" y3="-1.98242724" z3="1.66216517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43508497" y3="-1.55990783" z3="0.73883674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70608654" y3="-0.37405561" z3="1.85370677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2182833" y3="-3.17466729" z3="7.58961026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21100119" y3="-1.03409333" z3="7.24052905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19011743" y3="-0.54633556" z3="7.31342926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18931543" y3="-2.66439846" z3="8.59630889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54238112" y3="2.91069765" z3="9.91016094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08049302" y3="3.80474438" z3="9.54220826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49967597" y3="2.95276808" z3="9.5587028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53753775" y3="2.95311911" z3="11.0161921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19700601" y3="1.6213379" z3="9.41515145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25171924" y3="1.59410491" z3="9.7498424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21750918" y3="1.62026202" z3="8.31091162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49444539" y3="0.34437281" z3="9.88080546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14419058" y3="-0.53621334" z3="9.7536795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.27031471" y3="0.42131202" z3="10.96754776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17131496" y3="0.06184371" z3="9.17706744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54126596" y3="0.94586518" z3="8.71544233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25936513" y3="-0.94310682" z3="9.41050022">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6194,-3.2128,11.5031;-1.5375,-2.1566,11.201;-.9383,-3.3766,12.3579;-2.6546,-3.3808,11.8564;-1.2753,-4.1345,10.3372;-1.3321,-5.1914,10.6628;-.2416,-3.9547,9.9971;-2.1876,-3.9626,9.1224;-3.2368,-4.1698,9.4107;-1.883,-4.687,8.3466;-1.1157,-2.341,7.74;-.2557,-.5462,6.1973;.6517,-1.1768,6.2399;.0791,.4824,6.4463;-.7928,-.5508,4.755;-.0509,-.0622,4.09;-1.71,.0725,4.7085;-1.1204,-1.9497,4.2338;-1.7795,-2.441,4.9707;-.1943,-2.5561,4.2129;-1.7903,-1.9897,2.858;-2.7391,-1.4198,2.9011;-2.0714,-3.0348,2.625;-.9311,-1.446,1.7161;.0343,-1.9824,1.6622;-1.4351,-1.5599,.7388;-.7061,-.3741,1.8537;-.2183,-3.1747,7.5896;-1.211,-1.0341,7.2405;-2.1901,-.5463,7.3134;-2.1893,-2.6644,8.5963;-1.5424,2.9107,9.9102;-2.0805,3.8047,9.5422;-.4997,2.9528,9.5587;-1.5375,2.9531,11.0162;-2.197,1.6213,9.4152;-3.2517,1.5941,9.7498;-2.2175,1.6203,8.3109;-1.4944,.3444,9.8808;-2.1442,-.5362,9.7537;-1.2703,.4213,10.9675;-.1713,.0618,9.1771;.5413,.9459,8.7154;.2594,-.9431,9.4105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605629271756</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">0.002271408488 0.000449336262 0.023501335335 0.008702394253</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032514306 -0.000042967 0.000149158 0.000234504 0.000615159 0.000765849 0.001185610 0.001974948 0.002491850 0.002901589 0.004259375 0.005294241 0.005772725 0.006696619 0.007733481 0.008652328 0.009874939 0.011097409 0.012539526 0.013337652 0.014831565 0.016692962 0.022156362 0.024436927 0.027481823 0.028555900 0.032124748 0.032545066 0.034428314 0.034788977 0.036803402 0.037703329 0.046147058 0.047120559 0.047678681 0.051151094 0.052323144 0.053232029 0.054853144 0.058543814 0.058916274 0.062862502 0.066255445 0.067206591 0.069960947 0.073548758 0.074456448 0.076020778 0.076349171 0.078796212 0.082461156 0.083090039 0.086254566 0.089372293 0.095168095 0.095510598 0.100118881 0.107164970 0.109113228 0.112447205 0.114385705 0.122531755 0.127795143 0.134382875 0.135617553 0.138352432 0.142580596 0.144818505 0.155865881 0.162179050 0.167275376 0.170652927 0.174628470 0.185772464 0.189355238 0.196242860 0.206573448 0.209946828 0.216506783 0.223399496 0.234313361 0.248872957 0.254338798 0.272346647 0.285419363 0.300904310 0.308919546 0.353808614 0.413426406 0.424246615 0.465923458 0.488847530 0.547799578 0.552954707 0.598065363 0.637521491 0.680645016 0.699807725 0.744445115 0.748968622 0.767522703 0.773784246 0.781435623 0.788896091 0.803962859 0.815787355 0.834756822 0.850345421 0.851031035 0.855003435 0.863225116 0.868840076 0.880685582 0.895911985 0.899140061 0.904624502 0.906594233 0.920184790 0.936094381 0.944595200 0.966047623 0.971151037 0.975436598 1.031787113 1.573287687 1.685047067</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60364279" y3="-3.21477637" z3="11.49725875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52052167" y3="-2.15818628" z3="11.19543445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.91684967" y3="-3.3798721" z3="12.34718666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63639322" y3="-3.37971123" z3="11.85952941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27112568" y3="-4.13447387" z3="10.32623887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33076088" y3="-5.1932779" z3="10.65084011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24029518" y3="-3.95729848" z3="9.97943417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19311654" y3="-3.95835608" z3="9.11836949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2400873" y3="-4.1657392" z3="9.41460072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89488467" y3="-4.68104831" z3="8.33803536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12834104" y3="-2.33264053" z3="7.73440741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26607663" y3="-0.53583288" z3="6.19742972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64443743" y3="-1.1615079" z3="6.24666714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06327718" y3="0.49519096" z3="6.44349297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79640038" y3="-0.55019371" z3="4.75257762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0492885" y3="-0.07223394" z3="4.08724101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71081388" y3="0.07691123" z3="4.69408386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12839813" y3="-1.95081332" z3="4.24078618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79809265" y3="-2.4325376" z3="4.97444677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20611555" y3="-2.56311885" z3="4.2349453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78645409" y3="-1.99694643" z3="2.85842723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73522811" y3="-1.42621463" z3="2.88973963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.06709945" y3="-3.04284388" z3="2.62892187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91708477" y3="-1.45915252" z3="1.72065732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05114614" y3="-1.99211685" z3="1.6798996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.41158364" y3="-1.58183791" z3="0.73962032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69661193" y3="-0.38546217" z3="1.85225642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23282771" y3="-3.1671724" z3="7.57604316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22183329" y3="-1.02371466" z3="7.24089257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19859849" y3="-0.53168674" z3="7.31846897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19801822" y3="-2.65936421" z3="8.59392499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53922399" y3="2.90841703" z3="9.92045844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07469244" y3="3.80461007" z3="9.55585458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49657829" y3="2.94818986" z3="9.56952331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53542071" y3="2.9469227" z3="11.02693183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19710609" y3="1.62231401" z3="9.42064175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25236484" y3="1.59623948" z3="9.75375895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21606747" y3="1.62607421" z3="8.31590798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4965881" y3="0.34469301" z3="9.88113068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14857912" y3="-0.53340004" z3="9.75288736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.27247065" y3="0.41923094" z3="10.96915052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17401647" y3="0.06144527" z3="9.17500226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53837705" y3="0.94543715" z3="8.71608682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25405266" y3="-0.94475761" z3="9.4031803">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6036,-3.2148,11.4973;-1.5205,-2.1582,11.1954;-.9168,-3.3799,12.3472;-2.6364,-3.3797,11.8595;-1.2711,-4.1345,10.3262;-1.3308,-5.1933,10.6508;-.2403,-3.9573,9.9794;-2.1931,-3.9584,9.1184;-3.2401,-4.1657,9.4146;-1.8949,-4.681,8.338;-1.1283,-2.3326,7.7344;-.2661,-.5358,6.1974;.6444,-1.1615,6.2467;.0633,.4952,6.4435;-.7964,-.5502,4.7526;-.0493,-.0722,4.0872;-1.7108,.0769,4.6941;-1.1284,-1.9508,4.2408;-1.7981,-2.4325,4.9744;-.2061,-2.5631,4.2349;-1.7865,-1.9969,2.8584;-2.7352,-1.4262,2.8897;-2.0671,-3.0428,2.6289;-.9171,-1.4592,1.7207;.0511,-1.9921,1.6799;-1.4116,-1.5818,.7396;-.6966,-.3855,1.8523;-.2328,-3.1672,7.576;-1.2218,-1.0237,7.2409;-2.1986,-.5317,7.3185;-2.198,-2.6594,8.5939;-1.5392,2.9084,9.9205;-2.0747,3.8046,9.5559;-.4966,2.9482,9.5695;-1.5354,2.9469,11.0269;-2.1971,1.6223,9.4206;-3.2524,1.5962,9.7538;-2.2161,1.6261,8.3159;-1.4966,.3447,9.8811;-2.1486,-.5334,9.7529;-1.2725,.4192,10.9692;-.174,.0614,9.175;.5384,.9454,8.7161;.2541,-.9448,9.4032;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605633981900</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">0.001189666464 0.000324287450 0.030874234905 0.008696141463</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032513176 -0.000234530 0.000174377 0.000214684 0.000621723 0.000742168 0.001237940 0.001981140 0.002479414 0.002919879 0.004260391 0.005303279 0.005770853 0.006695966 0.007747584 0.008650747 0.009880894 0.011121822 0.012601586 0.013341462 0.014833088 0.016693474 0.022158444 0.024437897 0.027529676 0.028555986 0.032131636 0.032547099 0.034428417 0.034789649 0.036811626 0.037703647 0.046149301 0.047122884 0.047693710 0.051158604 0.052327441 0.053242948 0.054853333 0.058555231 0.058919054 0.062864286 0.066295843 0.067232158 0.069965703 0.073541432 0.074452617 0.076044713 0.076352071 0.078800617 0.082466848 0.083094358 0.086253267 0.089370312 0.095172815 0.095508250 0.100120928 0.107166365 0.109137007 0.112447761 0.114385178 0.122533610 0.127805784 0.134388993 0.135619549 0.138352191 0.142579529 0.144819397 0.155875859 0.162179280 0.167276537 0.170656562 0.174636168 0.185774949 0.189354234 0.196241391 0.206599430 0.209960664 0.216510264 0.223399602 0.234305067 0.248900773 0.254341042 0.272343288 0.285409921 0.300913018 0.308928956 0.353801187 0.413444569 0.424248849 0.465923953 0.488852437 0.547799405 0.552972804 0.598064975 0.637524834 0.680646317 0.699821663 0.744452828 0.748978028 0.767522174 0.773787200 0.781443774 0.788946273 0.803989352 0.815796576 0.834856569 0.850379734 0.851077868 0.855007114 0.863231128 0.868845114 0.880695111 0.895918877 0.899164494 0.904646709 0.906593734 0.920187243 0.936096382 0.944694618 0.966047267 0.971230466 0.975462164 1.031828829 1.573339273 1.685138719</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.59610361" y3="-3.2105851" z3="11.49533184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51438004" y3="-2.15345638" z3="11.19631428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.9071115" y3="-3.37933123" z3="12.34345415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62881673" y3="-3.37456884" z3="11.85902809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26704933" y3="-4.12973375" z3="10.32376856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3228992" y3="-5.18747196" z3="10.64825254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23701494" y3="-3.95145379" z3="9.97227209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1922639" y3="-3.95530771" z3="9.11907188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23838211" y3="-4.16263475" z3="9.41802281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89584374" y3="-4.67880712" z3="8.33953285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13250431" y3="-2.32994216" z3="7.73027389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27728533" y3="-0.52872055" z3="6.19440141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63478983" y3="-1.15139497" z3="6.24114621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.04897454" y3="0.50350677" z3="6.44028569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80966502" y3="-0.54407588" z3="4.75072986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06250667" y3="-0.0655163" z3="4.08505889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72273115" y3="0.08369754" z3="4.69401757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14246793" y3="-1.94594855" z3="4.24021088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82201804" y3="-2.4215302" z3="4.96970613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22279819" y3="-2.56276078" z3="4.24658021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78540448" y3="-1.99609187" z3="2.85085852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72963607" y3="-1.41689792" z3="2.86571584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07252649" y3="-3.04089033" z3="2.62618098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89755043" y3="-1.47578778" z3="1.71996212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0664905" y3="-2.01730181" z3="1.69815927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3807094" y3="-1.60312038" z3="0.73314973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66950112" y3="-0.40322932" z3="1.84404146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23790907" y3="-3.16409606" z3="7.56683296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22819437" y3="-1.01930029" z3="7.24003377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2058257" y3="-0.53104166" z3="7.32016305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19851805" y3="-2.65621049" z3="8.59468127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53642142" y3="2.90466249" z3="9.93163106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07029408" y3="3.80343439" z3="9.56888045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49333962" y3="2.943734" z3="9.58093728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5324787" y3="2.93968341" z3="11.03805917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19590376" y3="1.62159582" z3="9.42768264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25041508" y3="1.59563085" z3="9.76250359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2172544" y3="1.62880105" z3="8.32399072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4963602" y3="0.33976751" z3="9.88351469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15062454" y3="-0.53678523" z3="9.75512307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26768751" y3="0.41092021" z3="10.96988786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17777849" y3="0.05641455" z3="9.1710234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53623275" y3="0.94183248" z3="8.71391969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25132529" y3="-0.95030061" z3="9.39798041">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5961,-3.2106,11.4953;-1.5144,-2.1535,11.1963;-.9071,-3.3793,12.3435;-2.6288,-3.3746,11.859;-1.267,-4.1297,10.3238;-1.3229,-5.1875,10.6483;-.237,-3.9515,9.9723;-2.1923,-3.9553,9.1191;-3.2384,-4.1626,9.418;-1.8958,-4.6788,8.3395;-1.1325,-2.3299,7.7303;-.2773,-.5287,6.1944;.6348,-1.1514,6.2411;.049,.5035,6.4403;-.8097,-.5441,4.7507;-.0625,-.0655,4.0851;-1.7227,.0837,4.694;-1.1425,-1.9459,4.2402;-1.822,-2.4215,4.9697;-.2228,-2.5628,4.2466;-1.7854,-1.9961,2.8509;-2.7296,-1.4169,2.8657;-2.0725,-3.0409,2.6262;-.8976,-1.4758,1.72;.0665,-2.0173,1.6982;-1.3807,-1.6031,.7331;-.6695,-.4032,1.844;-.2379,-3.1641,7.5668;-1.2282,-1.0193,7.24;-2.2058,-.531,7.3202;-2.1985,-2.6562,8.5947;-1.5364,2.9047,9.9316;-2.0703,3.8034,9.5689;-.4933,2.9437,9.5809;-1.5325,2.9397,11.0381;-2.1959,1.6216,9.4277;-3.2504,1.5956,9.7625;-2.2173,1.6288,8.324;-1.4964,.3398,9.8835;-2.1506,-.5368,9.7551;-1.2677,.4109,10.9699;-.1778,.0564,9.171;.5362,.9418,8.7139;.2513,-.9503,9.398;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605632501162</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">0.001650216296 0.000388722722 0.034281482777 0.008765603998</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032526750 -0.000130686 0.000169912 0.000191088 0.000661409 0.000734363 0.001237516 0.001980814 0.002481398 0.002945214 0.004276753 0.005301892 0.005773828 0.006696134 0.007765749 0.008651052 0.009903345 0.011153870 0.012637499 0.013345161 0.014834648 0.016699354 0.022163635 0.024440904 0.027548606 0.028565808 0.032138908 0.032547103 0.034429487 0.034790134 0.036814364 0.037704188 0.046154908 0.047124989 0.047716023 0.051160771 0.052330624 0.053242179 0.054853864 0.058555001 0.058922253 0.062867131 0.066317843 0.067248109 0.069963963 0.073537813 0.074453759 0.076054461 0.076388941 0.078802226 0.082472418 0.083098430 0.086274353 0.089385566 0.095185304 0.095507465 0.100124000 0.107174123 0.109168113 0.112448410 0.114401771 0.122532878 0.127818024 0.134388246 0.135634079 0.138352377 0.142578830 0.144830597 0.155893851 0.162185887 0.167284675 0.170669470 0.174652745 0.185803869 0.189354379 0.196243413 0.206642528 0.209960862 0.216524725 0.223398853 0.234308839 0.248910624 0.254343505 0.272350588 0.285402989 0.300915737 0.308929122 0.353801464 0.413452334 0.424251416 0.465932629 0.488852456 0.547803145 0.552997190 0.598069005 0.637543640 0.680648211 0.699823114 0.744457442 0.748983045 0.767522811 0.773791684 0.781456197 0.789085390 0.804008515 0.815800548 0.834944419 0.850455923 0.851108060 0.855006450 0.863258920 0.868872664 0.880697512 0.895923699 0.899228822 0.904693553 0.906610827 0.920194251 0.936118140 0.944806034 0.966047883 0.971304558 0.975502358 1.031874741 1.573367109 1.685302021</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.59087519" y3="-3.21066906" z3="11.49069546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51065815" y3="-2.15339953" z3="11.19073753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.90005233" y3="-3.3766097" z3="12.33685659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62100145" y3="-3.37824546" z3="11.85761007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26262572" y3="-4.12695987" z3="10.31615935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31705775" y3="-5.18632466" z3="10.63868966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2344186" y3="-3.94669355" z3="9.96400263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19124276" y3="-3.95129124" z3="9.1139732">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23600158" y3="-4.16166288" z3="9.41523097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89512439" y3="-4.67193553" z3="8.33120321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13799577" y3="-2.32218885" z3="7.72573945">
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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="a15" x3="-0.81636964" y3="-0.53959335" z3="4.74810847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06687987" y3="-0.06951194" z3="4.07970582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72697253" y3="0.09256778" z3="4.68655399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15686645" y3="-1.9421075" z3="4.24571176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84733977" y3="-2.4056836" z3="4.97215175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24321161" y3="-2.56754198" z3="4.26627543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.78675225" y3="-1.99629998" z3="2.85059737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72383789" y3="-1.40495644" z3="2.85158503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.88178338" y3="-1.49603369" z3="1.72340766">
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                        </atom>
                        <atom elementType="H" id="a25" x3="0.07465965" y3="-2.05158329" z3="1.71390915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35741454" y3="-1.62434442" z3="0.73334372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6406106" y3="-0.4247971" z3="1.84205041">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-0.24394438" y3="-3.15607818" z3="7.55767965">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.23337039" y3="-1.01019615" z3="7.23946593">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21023122" y3="-0.5188958" z3="7.32320459">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-2.20163732" y3="-2.6518284" z3="8.59085144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53776742" y3="2.90050563" z3="9.94277137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07189144" y3="3.79886591" z3="9.58238129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49484671" y3="2.94103035" z3="9.59265785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53419247" y3="2.93306499" z3="11.04922923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19626646" y3="1.61790474" z3="9.43541225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25101922" y3="1.58896082" z3="9.76986885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21711179" y3="1.62875691" z3="8.33059151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49375391" y3="0.33835935" z3="9.88552931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14724718" y3="-0.53834654" z3="9.75733017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26152383" y3="0.40765307" z3="10.97189243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17635797" y3="0.05756357" z3="9.16809816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53536625" y3="0.94387487" z3="8.71152341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25329077" y3="-0.94956982" z3="9.39074778">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.5909,-3.2107,11.4907;-1.5107,-2.1534,11.1907;-.9001,-3.3766,12.3369;-2.621,-3.3782,11.8576;-1.2626,-4.127,10.3162;-1.3171,-5.1863,10.6387;-.2344,-3.9467,9.964;-2.1912,-3.9513,9.114;-3.236,-4.1617,9.4152;-1.8951,-4.6719,8.3312;-1.138,-2.3222,7.7257;-.2834,-.5195,6.1919;.6304,-1.1408,6.2404;.0415,.5139,6.435;-.8164,-.5396,4.7481;-.0669,-.0695,4.0797;-1.727,.0926,4.6866;-1.1569,-1.9421,4.2457;-1.8473,-2.4057,4.9722;-.2432,-2.5675,4.2663;-1.7868,-1.9963,2.8506;-2.7238,-1.405,2.8516;-2.084,-3.04,2.6315;-.8818,-1.496,1.7234;.0747,-2.0516,1.7139;-1.3574,-1.6243,.7333;-.6406,-.4248,1.8421;-.2439,-3.1561,7.5577;-1.2334,-1.0102,7.2395;-2.2102,-.5189,7.3232;-2.2016,-2.6518,8.5909;-1.5378,2.9005,9.9428;-2.0719,3.7989,9.5824;-.4948,2.941,9.5927;-1.5342,2.9331,11.0492;-2.1963,1.6179,9.4354;-3.251,1.589,9.7699;-2.2171,1.6288,8.3306;-1.4938,.3384,9.8855;-2.1472,-.5383,9.7573;-1.2615,.4077,10.9719;-.1764,.0576,9.1681;.5354,.9439,8.7115;.2533,-.9496,9.3907;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605629389459</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">0.001309819361 0.000337989823 0.029701354962 0.008732641180</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032528312 -0.000160856 0.000172813 0.000199780 0.000670775 0.000733002 0.001237789 0.001988836 0.002485948 0.002967317 0.004308299 0.005300860 0.005769819 0.006697241 0.007781321 0.008651454 0.009910659 0.011182900 0.012661409 0.013352677 0.014835101 0.016699307 0.022162321 0.024441842 0.027573008 0.028575863 0.032143958 0.032547430 0.034430198 0.034792864 0.036814623 0.037706016 0.046160012 0.047127831 0.047742100 0.051160570 0.052330644 0.053241672 0.054854390 0.058560735 0.058934440 0.062874309 0.066337460 0.067279989 0.069966262 0.073554685 0.074456397 0.076071409 0.076406874 0.078812248 0.082481824 0.083103677 0.086283455 0.089407811 0.095201796 0.095509869 0.100123511 0.107173950 0.109187317 0.112449089 0.114411992 0.122533479 0.127821195 0.134390974 0.135637147 0.138354116 0.142588880 0.144835797 0.155898183 0.162190877 0.167288986 0.170681407 0.174660796 0.185811935 0.189353786 0.196246394 0.206710470 0.209958513 0.216535430 0.223447767 0.234309042 0.248953355 0.254350329 0.272373873 0.285398943 0.300912547 0.308930999 0.353811766 0.413453663 0.424273189 0.465936853 0.488853544 0.547813253 0.553003446 0.598070902 0.637543908 0.680649778 0.699829853 0.744459172 0.748983868 0.767525955 0.773793103 0.781456674 0.789168011 0.804012252 0.815803831 0.835016475 0.850506591 0.851129490 0.855017820 0.863267453 0.868893918 0.880697703 0.895931089 0.899253713 0.904754026 0.906611765 0.920221521 0.936120368 0.944943214 0.966047750 0.971378569 0.975570173 1.031937096 1.573386857 1.685390547</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60132515" y3="-3.21168722" z3="11.49618887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52125587" y3="-2.15445061" z3="11.19633603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.91393625" y3="-3.37708385" z3="12.34554828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63339553" y3="-3.37969228" z3="11.85829457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26712225" y3="-4.12892877" z3="10.32425658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32244679" y3="-5.187737" z3="10.64756839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23704944" y3="-3.94841945" z3="9.97649545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19004616" y3="-3.9547222" z3="9.1175725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23631428" y3="-4.16420073" z3="9.41429062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89071676" y3="-4.67668029" z3="8.33743911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.13088988" y3="-2.32832021" z3="7.73028658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27433207" y3="-0.5283147" z3="6.19374418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.63755244" y3="-1.15207362" z3="6.24092461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05318497" y3="0.50371391" z3="6.43873275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80758978" y3="-0.54406402" z3="4.75011942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06009369" y3="-0.06852803" z3="4.08318951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72001652" y3="0.08541839" z3="4.69243077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1438488" y3="-1.94540099" z3="4.24158354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82392616" y3="-2.41856389" z3="4.97148934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22589426" y3="-2.56435333" z3="4.24824081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7875568" y3="-1.99477403" z3="2.85283021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7299589" y3="-1.41293434" z3="2.86855917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07734096" y3="-3.03922174" z3="2.62838656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8995273" y3="-1.47676533" z3="1.72091622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0622435" y3="-2.02188194" z3="1.69680958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38421241" y3="-1.60204247" z3="0.73504429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66777949" y3="-0.4046059" z3="1.84573226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2360808" y3="-3.16242476" z3="7.56741323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.22605266" y3="-1.01797596" z3="7.23983108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.20330069" y3="-0.52768717" z3="7.32037787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19734464" y3="-2.65568353" z3="8.59332432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53880599" y3="2.90339813" z3="9.93089589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07428061" y3="3.80029259" z3="9.56776376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.49595075" y3="2.94426239" z3="9.5803486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53513194" y3="2.9394083" z3="11.03726605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19600351" y3="1.61844333" z3="9.42787476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25072406" y3="1.59015476" z3="9.76234689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21672959" y3="1.62531736" z3="8.32341186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49345899" y3="0.33982203" z3="9.88336963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14587835" y3="-0.53800983" z3="9.75576942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.26428542" y3="0.41202613" z3="10.97005742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17417248" y3="0.05835072" z3="9.17046965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53777987" y3="0.94404426" z3="8.71257993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25565345" y3="-0.94803679" z3="9.39626229">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6013,-3.2117,11.4962;-1.5213,-2.1545,11.1963;-.9139,-3.3771,12.3455;-2.6334,-3.3797,11.8583;-1.2671,-4.1289,10.3243;-1.3224,-5.1877,10.6476;-.237,-3.9484,9.9765;-2.19,-3.9547,9.1176;-3.2363,-4.1642,9.4143;-1.8907,-4.6767,8.3374;-1.1309,-2.3283,7.7303;-.2743,-.5283,6.1937;.6376,-1.1521,6.2409;.0532,.5037,6.4387;-.8076,-.5441,4.7501;-.0601,-.0685,4.0832;-1.72,.0854,4.6924;-1.1438,-1.9454,4.2416;-1.8239,-2.4186,4.9715;-.2259,-2.5644,4.2482;-1.7876,-1.9948,2.8528;-2.73,-1.4129,2.8686;-2.0773,-3.0392,2.6284;-.8995,-1.4768,1.7209;.0622,-2.0219,1.6968;-1.3842,-1.602,.735;-.6678,-.4046,1.8457;-.2361,-3.1624,7.5674;-1.2261,-1.018,7.2398;-2.2033,-.5277,7.3204;-2.1973,-2.6557,8.5933;-1.5388,2.9034,9.9309;-2.0743,3.8003,9.5678;-.496,2.9443,9.5803;-1.5351,2.9394,11.0373;-2.196,1.6184,9.4279;-3.2507,1.5902,9.7623;-2.2167,1.6253,8.3234;-1.4935,.3398,9.8834;-2.1459,-.538,9.7558;-1.2643,.412,10.9701;-.1742,.0584,9.1705;.5378,.944,8.7126;.2557,-.948,9.3963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605638594870</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">0.000458902390 0.000110434499 0.026984229632 0.008703929585</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032432903 -0.000699752 0.000092615 0.000178000 0.000440322 0.000723020 0.001239641 0.001988536 0.002494987 0.002896402 0.004285601 0.005300722 0.005723270 0.006698276 0.007814185 0.008649193 0.009892675 0.011233441 0.012727699 0.013393747 0.014834455 0.016680530 0.022149472 0.024426223 0.027669830 0.028597688 0.032159934 0.032548516 0.034435183 0.034799479 0.036815512 0.037707282 0.046178995 0.047133799 0.047817830 0.051160643 0.052327195 0.053245486 0.054854651 0.058555862 0.059006127 0.062891204 0.066383060 0.067386256 0.069975743 0.073590014 0.074454811 0.076096612 0.076532153 0.078823845 0.082501512 0.083130029 0.086277138 0.089457809 0.095251700 0.095507188 0.100119522 0.107167489 0.109246732 0.112448270 0.114433368 0.122536023 0.127831165 0.134402487 0.135641347 0.138354886 0.142621116 0.144847446 0.155904399 0.162210894 0.167294222 0.170722900 0.174679338 0.185818754 0.189355628 0.196244400 0.206898129 0.209957552 0.216514274 0.223492215 0.234313966 0.249065026 0.254350311 0.272365759 0.285414064 0.300902572 0.308937620 0.353818714 0.413455498 0.424312908 0.465943344 0.488859210 0.547827863 0.553014656 0.598069213 0.637543865 0.680656913 0.699839692 0.744461616 0.748983149 0.767531889 0.773794037 0.781454011 0.789309461 0.804019001 0.815804236 0.835169391 0.850569872 0.851214466 0.855043165 0.863283815 0.868916623 0.880699026 0.895944070 0.899301082 0.904868956 0.906647960 0.920254018 0.936118745 0.945248840 0.966052030 0.971566375 0.975745050 1.032080035 1.573427014 1.685518115</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62101275" y3="-3.21512262" z3="11.49783002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5482401" y3="-2.15592565" z3="11.20341067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94041033" y3="-3.37917128" z3="12.35327421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65570673" y3="-3.39234078" z3="11.84819483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2681593" y3="-4.12597902" z3="10.32708996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31762361" y3="-5.18572491" z3="10.64685755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23531953" y3="-3.93696829" z3="9.98902987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17998801" y3="-3.95475265" z3="9.11188173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22839201" y3="-4.16882647" z3="9.39783479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86979206" y3="-4.67486795" z3="8.33457991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11787972" y3="-2.32526253" z3="7.72957626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26620766" y3="-0.52573434" z3="6.19041733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64564854" y3="-1.14915167" z3="6.23513118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06180202" y3="0.50640599" z3="6.43448001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80268244" y3="-0.54162157" z3="4.74779204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05224114" y3="-0.07407594" z3="4.0777925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71002913" y3="0.0951916" z3="4.6897732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15246407" y3="-1.94148898" z3="4.24415141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83758538" y3="-2.40540836" z3="4.9754778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24079473" y3="-2.56979617" z3="4.25312568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79761678" y3="-1.98882103" z3="2.855946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73361331" y3="-1.3963627" z3="2.8705224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09936365" y3="-3.03076772" z3="2.63613193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90465772" y3="-1.48514829" z3="1.7215344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05095431" y3="-2.04160957" z3="1.69774912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39182603" y3="-1.60753887" z3="0.73667115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66001709" y3="-0.41568709" z3="1.84210697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2210396" y3="-3.15760769" z3="7.56938664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21609517" y3="-1.01549257" z3="7.23781128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19526459" y3="-0.53061079" z3="7.31614514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18604465" y3="-2.654108" z3="8.59067929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54684119" y3="2.90234611" z3="9.93069888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08725877" y3="3.79540708" z3="9.56353891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50323393" y3="2.94950774" z3="9.5820762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5451102" y3="2.94096276" z3="11.03697638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19473618" y3="1.61209142" z3="9.42931386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24874386" y3="1.57618959" z3="9.76485066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21774674" y3="1.61699005" z3="8.32579325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48284292" y3="0.33788825" z3="9.88623379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12999354" y3="-0.54426517" z3="9.76049191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25092102" y3="0.41301289" z3="10.97211146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16403439" y3="0.06357034" z3="9.17082899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54523112" y3="0.95214646" z3="8.71322162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.26953227" y3="-0.94208431" z3="9.39385168">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.621,-3.2151,11.4978;-1.5482,-2.1559,11.2034;-.9404,-3.3792,12.3533;-2.6557,-3.3923,11.8482;-1.2682,-4.126,10.3271;-1.3176,-5.1857,10.6469;-.2353,-3.937,9.989;-2.18,-3.9548,9.1119;-3.2284,-4.1688,9.3978;-1.8698,-4.6749,8.3346;-1.1179,-2.3253,7.7296;-.2662,-.5257,6.1904;.6456,-1.1492,6.2351;.0618,.5064,6.4345;-.8027,-.5416,4.7478;-.0522,-.0741,4.0778;-1.71,.0952,4.6898;-1.1525,-1.9415,4.2442;-1.8376,-2.4054,4.9755;-.2408,-2.5698,4.2531;-1.7976,-1.9888,2.8559;-2.7336,-1.3964,2.8705;-2.0994,-3.0308,2.6361;-.9047,-1.4851,1.7215;.051,-2.0416,1.6977;-1.3918,-1.6075,.7367;-.66,-.4157,1.8421;-.221,-3.1576,7.5694;-1.2161,-1.0155,7.2378;-2.1953,-.5306,7.3161;-2.186,-2.6541,8.5907;-1.5468,2.9023,9.9307;-2.0873,3.7954,9.5635;-.5032,2.9495,9.5821;-1.5451,2.941,11.037;-2.1947,1.6121,9.4293;-3.2487,1.5762,9.7649;-2.2177,1.617,8.3258;-1.4828,.3379,9.8862;-2.13,-.5443,9.7605;-1.2509,.413,10.9721;-.164,.0636,9.1708;.5452,.9521,8.7132;.2695,-.9421,9.3939;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605633562885</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">0.001230368073 0.000369678401 0.029219154974 0.008722703855</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032431775 -0.000048736 0.000118105 0.000178151 0.000537431 0.000722812 0.001274343 0.001987296 0.002499224 0.002904514 0.004288318 0.005301264 0.005725577 0.006703258 0.007825718 0.008654071 0.009901317 0.011247236 0.012749295 0.013388265 0.014835149 0.016685638 0.022151733 0.024433529 0.027678208 0.028601632 0.032164694 0.032553991 0.034436269 0.034802254 0.036826162 0.037707625 0.046183498 0.047134258 0.047843156 0.051161202 0.052331793 0.053247805 0.054856033 0.058556815 0.059015803 0.062893494 0.066389804 0.067396264 0.069984312 0.073598624 0.074463622 0.076099281 0.076571348 0.078827271 0.082516667 0.083162617 0.086295750 0.089458975 0.095263883 0.095515433 0.100120104 0.107168026 0.109263491 0.112452503 0.114445201 0.122539617 0.127855771 0.134404559 0.135645034 0.138358876 0.142641665 0.144849490 0.155908462 0.162212305 0.167300477 0.170743534 0.174677691 0.185826190 0.189360629 0.196246640 0.206994298 0.209959035 0.216518286 0.223495158 0.234312955 0.249090574 0.254356215 0.272409670 0.285431366 0.300923860 0.308936943 0.353829193 0.413456280 0.424323261 0.465950650 0.488903364 0.547831036 0.553046666 0.598072634 0.637555916 0.680657098 0.699841994 0.744461612 0.748989354 0.767533413 0.773794718 0.781456593 0.789348197 0.804020965 0.815814814 0.835300264 0.850652073 0.851300146 0.855043131 0.863284974 0.868951879 0.880742809 0.895986582 0.899320599 0.904952386 0.906694466 0.920254167 0.936130928 0.945389119 0.966095425 0.971686004 0.975774042 1.032131101 1.573472299 1.685620189</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64201663" y3="-3.21418872" z3="11.51182804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57745925" y3="-2.15436245" z3="11.2178435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96686879" y3="-3.36972848" z3="12.37271575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67740186" y3="-3.40424557" z3="11.85514635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.26973634" y3="-4.12048258" z3="10.34161259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31504031" y3="-5.18137926" z3="10.65940505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23563884" y3="-3.92232031" z3="10.01540862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17180912" y3="-3.95562715" z3="9.11779108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22149952" y3="-4.17441993" z3="9.39593615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.85143771" y3="-4.67414755" z3="8.34272474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11028873" y3="-2.32999791" z3="7.73238424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25872016" y3="-0.53434734" z3="6.18757552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64940979" y3="-1.16401322" z3="6.22740409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07623512" y3="0.49531256" z3="6.43339627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8014618" y3="-0.54238921" z3="4.74748945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05591707" y3="-0.06918607" z3="4.07696021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71000157" y3="0.09293335" z3="4.69853112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15039217" y3="-1.93986034" z3="4.23649562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83002119" y3="-2.40994337" z3="4.96894045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23671486" y3="-2.56502344" z3="4.236165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80171804" y3="-1.98115555" z3="2.85083198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7366681" y3="-1.38756789" z3="2.87105781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10623638" y3="-3.0215399" z3="2.62778464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91231229" y3="-1.47507225" z3="1.71462187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04109654" y3="-2.03446462" z3="1.68424429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40463819" y3="-1.59155275" z3="0.73134145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66323463" y3="-0.40700461" z3="1.839386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21244457" y3="-3.16197833" z3="7.57638473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20768897" y3="-1.02198802" z3="7.23696174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18597696" y3="-0.53254731" z3="7.31650127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17974652" y3="-2.65778783" z3="8.59205391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54960761" y3="2.89911668" z3="9.92641355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09440892" y3="3.78916193" z3="9.56091357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50753132" y3="2.94979331" z3="9.57535703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54701149" y3="2.93899527" z3="11.03257826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19344867" y3="1.60550484" z3="9.42809397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24654302" y3="1.56570827" z3="9.76615924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21707987" y3="1.61041754" z3="8.32358882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47533667" y3="0.33522751" z3="9.8821487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1191992" y3="-0.54968524" z3="9.75854225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24171142" y3="0.41099601" z3="10.96798032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15675127" y3="0.06525654" z3="9.16413133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54473136" y3="0.95647808" z3="8.70235568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28188544" y3="-0.93750739" z3="9.38718658">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.642,-3.2142,11.5118;-1.5775,-2.1544,11.2178;-.9669,-3.3697,12.3727;-2.6774,-3.4042,11.8551;-1.2697,-4.1205,10.3416;-1.315,-5.1814,10.6594;-.2356,-3.9223,10.0154;-2.1718,-3.9556,9.1178;-3.2215,-4.1744,9.3959;-1.8514,-4.6741,8.3427;-1.1103,-2.33,7.7324;-.2587,-.5343,6.1876;.6494,-1.164,6.2274;.0762,.4953,6.4334;-.8015,-.5424,4.7475;-.0559,-.0692,4.077;-1.71,.0929,4.6985;-1.1504,-1.9399,4.2365;-1.83,-2.4099,4.9689;-.2367,-2.565,4.2362;-1.8017,-1.9812,2.8508;-2.7367,-1.3876,2.8711;-2.1062,-3.0215,2.6278;-.9123,-1.4751,1.7146;.0411,-2.0345,1.6842;-1.4046,-1.5916,.7313;-.6632,-.407,1.8394;-.2124,-3.162,7.5764;-1.2077,-1.022,7.237;-2.186,-.5325,7.3165;-2.1797,-2.6578,8.5921;-1.5496,2.8991,9.9264;-2.0944,3.7892,9.5609;-.5075,2.9498,9.5754;-1.547,2.939,11.0326;-2.1934,1.6055,9.4281;-3.2465,1.5657,9.7662;-2.2171,1.6104,8.3236;-1.4753,.3352,9.8821;-2.1192,-.5497,9.7585;-1.2417,.411,10.968;-.1568,.0653,9.1641;.5447,.9565,8.7024;.2819,-.9375,9.3872;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605635612712</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">0.001749568210 0.000332596027 0.029323293415 0.008682933673</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032431010 -0.000221139 0.000142404 0.000207543 0.000548944 0.000738262 0.001333455 0.001978835 0.002505885 0.002913145 0.004326829 0.005305579 0.005744392 0.006707336 0.007832770 0.008653726 0.009903558 0.011255893 0.012746260 0.013386312 0.014835336 0.016694238 0.022159147 0.024444658 0.027684585 0.028602489 0.032174016 0.032568043 0.034438683 0.034803691 0.036842261 0.037713200 0.046187267 0.047137130 0.047859779 0.051162714 0.052336619 0.053253294 0.054854839 0.058559125 0.059024258 0.062896049 0.066390554 0.067405772 0.069995323 0.073609910 0.074468883 0.076103923 0.076614998 0.078827525 0.082549297 0.083188563 0.086298897 0.089459785 0.095275309 0.095547460 0.100122611 0.107171320 0.109266062 0.112454664 0.114445122 0.122541358 0.127889649 0.134404841 0.135648649 0.138362699 0.142649726 0.144857970 0.155911033 0.162212985 0.167308427 0.170753833 0.174676485 0.185830325 0.189364359 0.196248649 0.207024447 0.209969865 0.216519414 0.223495806 0.234319429 0.249107132 0.254359304 0.272441187 0.285451758 0.300936927 0.308938717 0.353837846 0.413458138 0.424325898 0.465960203 0.488937416 0.547840713 0.553085676 0.598082961 0.637558945 0.680658279 0.699854980 0.744462051 0.748990371 0.767544622 0.773794689 0.781456457 0.789394829 0.804020729 0.815823011 0.835395478 0.850669647 0.851328956 0.855050886 0.863300647 0.868958729 0.880780309 0.896022693 0.899320616 0.905001573 0.906708887 0.920253643 0.936145894 0.945472179 0.966165159 0.971722400 0.975781320 1.032147534 1.573492974 1.685817380</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65691107" y3="-3.21660014" z3="11.51671159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59476176" y3="-2.15593085" z3="11.22420479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.98626495" y3="-3.37127999" z3="12.38179589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69362235" y3="-3.4106452" z3="11.85216983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27371863" y3="-4.12091086" z3="10.35019828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31640222" y3="-5.18165844" z3="10.66750056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23765435" y3="-3.91985054" z3="10.03066626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16774922" y3="-3.95870128" z3="9.1205493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21906907" y3="-4.17754964" z3="9.3918532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.84200206" y3="-4.67913323" z3="8.35038662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10058393" y3="-2.33442364" z3="7.73610899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24851687" y3="-0.54205531" z3="6.18719719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6585124" y3="-1.17322477" z3="6.22718371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08800434" y3="0.4867631" z3="6.43364467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79049686" y3="-0.54783148" z3="4.74648072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04377159" y3="-0.07397988" z3="4.07693008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69939718" y3="0.08804488" z3="4.69705929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13964772" y3="-1.9442713" z3="4.23402843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81130439" y3="-2.41913783" z3="4.97060867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22389415" y3="-2.56695512" z3="4.22317788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80405493" y3="-1.98159881" z3="2.85446855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74410883" y3="-1.39659536" z3="2.88909467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10071967" y3="-3.02341817" z3="2.62651959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93149049" y3="-1.45779504" z3="1.712954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.02709525" y3="-2.00746499" z3="1.66803966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43236863" y3="-1.57155056" z3="0.73374618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.69255793" y3="-0.38802548" z3="1.8441125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20121679" y3="-3.16596517" z3="7.58592548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19979565" y3="-1.02826978" z3="7.23523826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17925309" y3="-0.5429976" z3="7.31019237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17241389" y3="-2.66010179" z3="8.59449196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5500881" y3="2.90102026" z3="9.92170218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09520944" y3="3.79123089" z3="9.55516037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50686324" y3="2.95347643" z3="9.57232872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54767445" y3="2.93940553" z3="11.02781758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19329311" y3="1.60769629" z3="9.42042244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24738713" y3="1.56681592" z3="9.75622367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21632786" y3="1.61307623" z3="8.31656593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47566319" y3="0.33744738" z3="9.87789841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11824876" y3="-0.54821681" z3="9.75286302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24461789" y3="0.41404489" z3="10.9638571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15499978" y3="0.06884731" z3="9.16351033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54657649" y3="0.96052942" z3="8.70024989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28557095" y3="-0.93287219" z3="9.39053401">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6569,-3.2166,11.5167;-1.5948,-2.1559,11.2242;-.9863,-3.3713,12.3818;-2.6936,-3.4106,11.8522;-1.2737,-4.1209,10.3502;-1.3164,-5.1817,10.6675;-.2377,-3.9199,10.0307;-2.1677,-3.9587,9.1205;-3.2191,-4.1775,9.3919;-1.842,-4.6791,8.3504;-1.1006,-2.3344,7.7361;-.2485,-.5421,6.1872;.6585,-1.1732,6.2272;.088,.4868,6.4336;-.7905,-.5478,4.7465;-.0438,-.074,4.0769;-1.6994,.088,4.6971;-1.1396,-1.9443,4.234;-1.8113,-2.4191,4.9706;-.2239,-2.567,4.2232;-1.8041,-1.9816,2.8545;-2.7441,-1.3966,2.8891;-2.1007,-3.0234,2.6265;-.9315,-1.4578,1.713;.0271,-2.0075,1.668;-1.4324,-1.5716,.7337;-.6926,-.388,1.8441;-.2012,-3.166,7.5859;-1.1998,-1.0283,7.2352;-2.1793,-.543,7.3102;-2.1724,-2.6601,8.5945;-1.5501,2.901,9.9217;-2.0952,3.7912,9.5552;-.5069,2.9535,9.5723;-1.5477,2.9394,11.0278;-2.1933,1.6077,9.4204;-3.2474,1.5668,9.7562;-2.2163,1.6131,8.3166;-1.4757,.3374,9.8779;-2.1182,-.5482,9.7529;-1.2446,.414,10.9639;-.155,.0688,9.1635;.5466,.9605,8.7002;.2856,-.9329,9.3905;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605635999364</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">0.001237540996 0.000298935348 0.035455101766 0.008683247153</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032237859 -0.000168654 0.000133049 0.000172159 0.000533168 0.000764823 0.001342683 0.001943383 0.002515547 0.002920613 0.004318631 0.005309010 0.005826170 0.006710472 0.007852862 0.008655034 0.009881193 0.011254570 0.012736867 0.013358384 0.014832344 0.016694805 0.022163327 0.024454961 0.027673772 0.028609263 0.032188262 0.032577031 0.034443748 0.034804164 0.036852157 0.037719722 0.046190099 0.047137978 0.047869214 0.051164956 0.052333930 0.053247812 0.054852901 0.058556847 0.059037501 0.062900213 0.066387803 0.067409432 0.070019641 0.073623182 0.074465746 0.076105697 0.076617889 0.078815150 0.082567804 0.083231361 0.086300147 0.089460465 0.095290155 0.095598390 0.100131932 0.107175654 0.109267193 0.112454445 0.114431271 0.122546552 0.127933142 0.134415449 0.135663094 0.138365687 0.142655795 0.144861165 0.155911992 0.162225150 0.167317819 0.170745045 0.174678504 0.185831984 0.189360236 0.196249873 0.207039508 0.209982416 0.216505449 0.223509142 0.234256767 0.249061928 0.254351228 0.272447895 0.285363997 0.300963240 0.308940224 0.353832664 0.413460596 0.424328130 0.465960301 0.488939157 0.547834483 0.553131686 0.598108264 0.637571930 0.680675911 0.699945538 0.744461010 0.748998795 0.767544637 0.773797954 0.781456793 0.789382778 0.804019473 0.815821763 0.835452228 0.850739933 0.851358544 0.855042004 0.863314343 0.868961355 0.880797612 0.896073646 0.899323449 0.905001748 0.906698254 0.920253283 0.936178411 0.945566677 0.966237246 0.971750166 0.975781901 1.032185242 1.573526428 1.685869216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66487119" y3="-3.21261241" z3="11.51473873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60222185" y3="-2.1533815" z3="11.21774246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.99629297" y3="-3.3625055" z3="12.38164234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.70168584" y3="-3.40723374" z3="11.84903727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27839937" y3="-4.12001632" z3="10.3503302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32139619" y3="-5.18019982" z3="10.67068842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24241543" y3="-3.91822828" z3="10.03220124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17003417" y3="-3.96149829" z3="9.11862784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22131946" y3="-4.1822704" z3="9.38864712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.84156456" y3="-4.68130098" z3="8.34826873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1004531" y3="-2.33740259" z3="7.73772496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24345957" y3="-0.54462036" z3="6.19132684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66374607" y3="-1.17533368" z3="6.2327861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09211502" y3="0.48428919" z3="6.43867489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78382259" y3="-0.55080871" z3="4.7503984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0412074" y3="-0.07035714" z3="4.08169201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69645888" y3="0.07863835" z3="4.70388865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12306942" y3="-1.94879119" z3="4.23381187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78230767" y3="-2.43492863" z3="4.97477967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20090191" y3="-2.56129809" z3="4.20967314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80096581" y3="-1.98696804" z3="2.86110749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74975109" y3="-1.41716903" z3="2.90955666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08406952" y3="-3.03163522" z3="2.62975386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.94861321" y3="-1.44208811" z3="1.71422398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01971537" y3="-1.97354849" z3="1.65784584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45666904" y3="-1.5604911" z3="0.73954093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.72801303" y3="-0.36896137" z3="1.84760559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.19942387" y3="-3.16799003" z3="7.59208781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19698148" y3="-1.03164892" z3="7.23691118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17628348" y3="-0.54341728" z3="7.30971392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17671562" y3="-2.6650297" z3="8.5893258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54687624" y3="2.90156258" z3="9.90962538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09273172" y3="3.79045886" z3="9.54198546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50578056" y3="2.95072166" z3="9.55619889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54230222" y3="2.94565853" z3="11.01586298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19129866" y3="1.60613936" z3="9.41775887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24460463" y3="1.56958055" z3="9.7555038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.213946" y3="1.60528848" z3="8.31298386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47516035" y3="0.33657889" z3="9.8787877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11787028" y3="-0.54871524" z3="9.75295917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24807868" y3="0.41457372" z3="10.96550954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15231574" y3="0.0659935" z3="9.16878192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55019186" y3="0.95643946" z3="8.70645696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2862027" y3="-0.93608566" z3="9.39560439">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6649,-3.2126,11.5147;-1.6022,-2.1534,11.2177;-.9963,-3.3625,12.3816;-2.7017,-3.4072,11.849;-1.2784,-4.12,10.3503;-1.3214,-5.1802,10.6707;-.2424,-3.9182,10.0322;-2.17,-3.9615,9.1186;-3.2213,-4.1823,9.3886;-1.8416,-4.6813,8.3483;-1.1005,-2.3374,7.7377;-.2435,-.5446,6.1913;.6637,-1.1753,6.2328;.0921,.4843,6.4387;-.7838,-.5508,4.7504;-.0412,-.0704,4.0817;-1.6965,.0786,4.7039;-1.1231,-1.9488,4.2338;-1.7823,-2.4349,4.9748;-.2009,-2.5613,4.2097;-1.801,-1.987,2.8611;-2.7498,-1.4172,2.9096;-2.0841,-3.0316,2.6298;-.9486,-1.4421,1.7142;.0197,-1.9735,1.6578;-1.4567,-1.5605,.7395;-.728,-.369,1.8476;-.1994,-3.168,7.5921;-1.197,-1.0316,7.2369;-2.1763,-.5434,7.3097;-2.1767,-2.665,8.5893;-1.5469,2.9016,9.9096;-2.0927,3.7905,9.542;-.5058,2.9507,9.5562;-1.5423,2.9457,11.0159;-2.1913,1.6061,9.4178;-3.2446,1.5696,9.7555;-2.2139,1.6053,8.313;-1.4752,.3366,9.8788;-2.1179,-.5487,9.753;-1.2481,.4146,10.9655;-.1523,.066,9.1688;.5502,.9564,8.7065;.2862,-.9361,9.3956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605634960046</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">0.001252274346 0.000271812645 0.030316889596 0.008717222178</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.032070250 -0.000421729 0.000046047 0.000197348 0.000443083 0.000747745 0.001355318 0.002002184 0.002508739 0.002980958 0.004331883 0.005307283 0.005856072 0.006711634 0.007848125 0.008649751 0.009885937 0.011248136 0.012698389 0.013369109 0.014821293 0.016687906 0.022178795 0.024442298 0.027678412 0.028614037 0.032199263 0.032584377 0.034444498 0.034804721 0.036858075 0.037723558 0.046190861 0.047136278 0.047859922 0.051169767 0.052334109 0.053257220 0.054872589 0.058554897 0.059079534 0.062897992 0.066411184 0.067389801 0.070048898 0.073625447 0.074462622 0.076107353 0.076616493 0.078807141 0.082588685 0.083289076 0.086307867 0.089461786 0.095301862 0.095742900 0.100137248 0.107179386 0.109275740 0.112453080 0.114438397 0.122546939 0.127951777 0.134415062 0.135762260 0.138374606 0.142687379 0.144862886 0.155911752 0.162226265 0.167344558 0.170755913 0.174684541 0.185830403 0.189363580 0.196245362 0.207044842 0.209962706 0.216626770 0.223506244 0.234275691 0.249056221 0.254386002 0.272433812 0.285383299 0.300996781 0.308944055 0.353832003 0.413467932 0.424349856 0.465961409 0.488979614 0.547834171 0.553152976 0.598123222 0.637575016 0.680677055 0.700094361 0.744463641 0.749015123 0.767601746 0.773804951 0.781455452 0.789369933 0.804020800 0.815825980 0.835501777 0.850752672 0.851365796 0.855053710 0.863345026 0.869089011 0.880865461 0.896106777 0.899351361 0.905006850 0.906700529 0.920259710 0.936192959 0.945702795 0.966280575 0.971885191 0.975822185 1.032202148 1.573536913 1.685991445</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68735107" y3="-3.22205309" z3="11.52037551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63219347" y3="-2.16061682" z3="11.22977819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.02660986" y3="-3.37153503" z3="12.39350543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.726824" y3="-3.42578598" z3="11.84304222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28252321" y3="-4.12203952" z3="10.35748369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32213681" y3="-5.18407667" z3="10.67216054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24401976" y3="-3.91328856" z3="10.05179146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16303589" y3="-3.96252811" z3="9.1169025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21672098" y3="-4.18526417" z3="9.3754045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.82515507" y3="-4.68085368" z3="8.34980056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08781819" y3="-2.33591154" z3="7.7421443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23393423" y3="-0.5469754" z3="6.1897648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67201684" y3="-1.17993863" z3="6.23087928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10421056" y3="0.48156267" z3="6.43605007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77607022" y3="-0.55213144" z3="4.74900971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03256929" y3="-0.0731359" z3="4.07964372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68800027" y3="0.07935257" z3="4.70221033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11847953" y3="-1.94937045" z3="4.23403975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77219262" y3="-2.4356923" z3="4.97904656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19603805" y3="-2.56126613" z3="4.20328777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80613785" y3="-1.98642692" z3="2.86616644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75619484" y3="-1.41967467" z3="2.92296767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08754862" y3="-3.03147731" z3="2.63361678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96394693" y3="-1.43485694" z3="1.71501061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00448416" y3="-1.96473989" z3="1.64837147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47962698" y3="-1.54901846" z3="0.74335816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.74391371" y3="-0.36154502" z3="1.85294241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18454818" y3="-3.16495095" z3="7.60197096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18757827" y3="-1.03201099" z3="7.23625616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16844229" y3="-0.54834988" z3="7.30601903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16584989" y3="-2.66327074" z3="8.59230847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55020025" y3="2.9030561" z3="9.90292914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1017167" y3="3.78823814" z3="9.53456392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50914568" y3="2.95781454" z3="9.54730674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.54090853" y3="2.94811877" z3="11.00851421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.190088" y3="1.60386254" z3="9.41310009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2426121" y3="1.56138529" z3="9.75314167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21777223" y3="1.60127195" z3="8.30969651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46628631" y3="0.33942127" z3="9.87632222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10536804" y3="-0.54942121" z3="9.75425206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23756043" y3="0.42180564" z3="10.96268581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14415553" y3="0.07324254" z3="9.1642154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55393999" y3="0.96589273" z3="8.69912427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29826053" y3="-0.92743106" z3="9.39121177">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6874,-3.2221,11.5204;-1.6322,-2.1606,11.2298;-1.0266,-3.3715,12.3935;-2.7268,-3.4258,11.843;-1.2825,-4.122,10.3575;-1.3221,-5.1841,10.6722;-.244,-3.9133,10.0518;-2.163,-3.9625,9.1169;-3.2167,-4.1853,9.3754;-1.8252,-4.6809,8.3498;-1.0878,-2.3359,7.7421;-.2339,-.547,6.1898;.672,-1.1799,6.2309;.1042,.4816,6.4361;-.7761,-.5521,4.749;-.0326,-.0731,4.0796;-1.688,.0794,4.7022;-1.1185,-1.9494,4.234;-1.7722,-2.4357,4.979;-.196,-2.5613,4.2033;-1.8061,-1.9864,2.8662;-2.7562,-1.4197,2.923;-2.0875,-3.0315,2.6336;-.9639,-1.4349,1.715;.0045,-1.9647,1.6484;-1.4796,-1.549,.7434;-.7439,-.3615,1.8529;-.1845,-3.165,7.602;-1.1876,-1.032,7.2363;-2.1684,-.5483,7.306;-2.1658,-2.6633,8.5923;-1.5502,2.9031,9.9029;-2.1017,3.7882,9.5346;-.5091,2.9578,9.5473;-1.5409,2.9481,11.0085;-2.1901,1.6039,9.4131;-3.2426,1.5614,9.7531;-2.2178,1.6013,8.3097;-1.4663,.3394,9.8763;-2.1054,-.5494,9.7543;-1.2376,.4218,10.9627;-.1442,.0732,9.1642;.5539,.9659,8.6991;.2983,-.9274,9.3912;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605628960257</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">0.001361011567 0.000303342429 0.031758751880 0.008691867307</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.031642807 -0.000299035 0.000046146 0.000193297 0.000448522 0.000751466 0.001348868 0.001981744 0.002500167 0.002993425 0.004329788 0.005291377 0.005860963 0.006721489 0.007848172 0.008611235 0.009872597 0.011246526 0.012545332 0.013300249 0.014836347 0.016687736 0.022190212 0.024384181 0.027659176 0.028617847 0.032240208 0.032593262 0.034446196 0.034804410 0.036856250 0.037726485 0.046191667 0.047136929 0.047860381 0.051171938 0.052329683 0.053263463 0.054851814 0.058552446 0.059078761 0.062896842 0.066422340 0.067392482 0.070089050 0.073634904 0.074467838 0.076108705 0.076603450 0.078779527 0.082591308 0.083398360 0.086263724 0.089463112 0.095300681 0.095814606 0.100143278 0.107184157 0.109274929 0.112452455 0.114354594 0.122548482 0.127956431 0.134415693 0.135788828 0.138377418 0.142709156 0.144864326 0.155913562 0.162240632 0.167346999 0.170755889 0.174685321 0.185822027 0.189367312 0.196247542 0.207051494 0.209988120 0.216638088 0.223532213 0.234242775 0.249052855 0.254390134 0.272463352 0.285322483 0.301000284 0.308953344 0.353822670 0.413462892 0.424371575 0.465963763 0.488994709 0.547814195 0.553153133 0.598136458 0.637582270 0.680641111 0.700116635 0.744464647 0.749020316 0.767610009 0.773805946 0.781455423 0.789353017 0.804020551 0.815829335 0.835513536 0.850709104 0.851387790 0.855074464 0.863378378 0.869080420 0.880862381 0.896128186 0.899376037 0.904999715 0.906708411 0.920261054 0.936210115 0.945885331 0.966284615 0.971998949 0.975828414 1.032204058 1.573541350 1.685999998</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.70751755" y3="-3.22781923" z3="11.52408179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66395222" y3="-2.16355432" z3="11.24013785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.04854348" y3="-3.37275478" z3="12.39974268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.74509276" y3="-3.45014623" z3="11.84023887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28338118" y3="-4.11429147" z3="10.35606977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31308699" y3="-5.17843624" z3="10.66397789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24507416" y3="-3.89079733" z3="10.05865382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15552668" y3="-3.95839496" z3="9.11067798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20939038" y3="-4.1888362" z3="9.36242108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.80808693" y3="-4.67082414" z3="8.34213198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.08470065" y3="-2.3305533" z3="7.73696682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23212379" y3="-0.53992437" z3="6.18579356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.67539301" y3="-1.16998277" z3="6.224919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.10352718" y3="0.48970672" z3="6.42924672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.77866385" y3="-0.54997032" z3="4.74714245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.03765547" y3="-0.07291782" z3="4.07401563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69053964" y3="0.08112694" z3="4.70177479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12277755" y3="-1.94857786" z3="4.23591268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77909879" y3="-2.43207203" z3="4.98093981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20192107" y3="-2.56263002" z3="4.20862857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80824011" y3="-1.98873758" z3="2.86696632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75480542" y3="-1.41633729" z3="2.91917238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09561534" y3="-3.0331899" z3="2.63987168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.96160563" y3="-1.44986106" z3="1.71390816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.00470339" y3="-1.9836848" z3="1.65315505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.47603757" y3="-1.57087904" z3="0.74335435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.73741875" y3="-0.37723421" z3="1.8417821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18257455" y3="-3.15979779" z3="7.59195629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18141087" y3="-1.02388138" z3="7.23689821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16225193" y3="-0.5385383" z3="7.30765477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16184339" y3="-2.65986763" z3="8.58651482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54865155" y3="2.90154679" z3="9.91263006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10503552" y3="3.78704298" z3="9.55147676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51146943" y3="2.95935812" z3="9.54879294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5339386" y3="2.94417057" z3="11.0192565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18871592" y3="1.60188935" z3="9.42533338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23826008" y3="1.55670765" z3="9.77409798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22271122" y3="1.60298575" z3="8.32075607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45867785" y3="0.33637633" z3="9.87711091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.09642302" y3="-0.55349796" z3="9.75628581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22095902" y3="0.41388733" z3="10.96157729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14032289" y3="0.07697317" z3="9.15326475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.55112146" y3="0.97510821" z3="8.68650653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.31099496" y3="-0.91950225" z3="9.38057601">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7075,-3.2278,11.5241;-1.664,-2.1636,11.2401;-1.0485,-3.3728,12.3997;-2.7451,-3.4501,11.8402;-1.2834,-4.1143,10.3561;-1.3131,-5.1784,10.664;-.2451,-3.8908,10.0587;-2.1555,-3.9584,9.1107;-3.2094,-4.1888,9.3624;-1.8081,-4.6708,8.3421;-1.0847,-2.3306,7.737;-.2321,-.5399,6.1858;.6754,-1.17,6.2249;.1035,.4897,6.4292;-.7787,-.55,4.7471;-.0377,-.0729,4.074;-1.6905,.0811,4.7018;-1.1228,-1.9486,4.2359;-1.7791,-2.4321,4.9809;-.2019,-2.5626,4.2086;-1.8082,-1.9887,2.867;-2.7548,-1.4163,2.9192;-2.0956,-3.0332,2.6399;-.9616,-1.4499,1.7139;.0047,-1.9837,1.6532;-1.476,-1.5709,.7434;-.7374,-.3772,1.8418;-.1826,-3.1598,7.592;-1.1814,-1.0239,7.2369;-2.1623,-.5385,7.3077;-2.1618,-2.6599,8.5865;-1.5487,2.9015,9.9126;-2.105,3.787,9.5515;-.5115,2.9594,9.5488;-1.5339,2.9442,11.0193;-2.1887,1.6019,9.4253;-3.2383,1.5567,9.7741;-2.2227,1.603,8.3208;-1.4587,.3364,9.8771;-2.0964,-.5535,9.7563;-1.221,.4139,10.9616;-.1403,.077,9.1533;.5511,.9751,8.6865;.311,-.9195,9.3806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605623149959</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">0.001218796080 0.000322465555 0.024714675837 0.008721204968</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.031636772 -0.000272856 0.000105706 0.000210306 0.000451323 0.000757026 0.001350543 0.001975499 0.002581370 0.002994993 0.004331411 0.005290888 0.005910259 0.006743518 0.007885983 0.008612259 0.009879632 0.011258403 0.012543031 0.013300179 0.014864631 0.016693335 0.022192959 0.024385572 0.027659313 0.028620297 0.032295135 0.032603504 0.034459795 0.034804574 0.036865265 0.037735632 0.046193575 0.047139245 0.047861088 0.051174523 0.052330877 0.053274535 0.054862116 0.058554538 0.059083520 0.062900802 0.066427494 0.067394003 0.070136108 0.073670567 0.074474239 0.076111534 0.076608369 0.078795755 0.082605873 0.083484832 0.086269883 0.089466167 0.095300322 0.095910344 0.100149734 0.107184908 0.109287606 0.112452759 0.114356082 0.122549026 0.127980948 0.134415090 0.135843051 0.138383880 0.142719836 0.144869385 0.155927166 0.162261494 0.167351429 0.170760072 0.174686182 0.185845696 0.189370802 0.196279590 0.207053065 0.209998884 0.216642151 0.223559611 0.234260575 0.249135161 0.254404506 0.272514224 0.285336978 0.301018771 0.308957685 0.353840749 0.413472246 0.424420769 0.465965330 0.489112628 0.547815020 0.553156838 0.598137160 0.637606229 0.680642932 0.700116636 0.744474784 0.749020616 0.767618300 0.773809762 0.781455635 0.789385513 0.804021264 0.815844835 0.835528871 0.850746646 0.851451062 0.855099417 0.863406782 0.869116030 0.880875256 0.896138650 0.899397524 0.905014634 0.906709499 0.920263065 0.936214799 0.946009872 0.966321509 0.972084551 0.975940300 1.032210507 1.573545730 1.686144520</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.70160927" y3="-3.22908631" z3="11.51229012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65940045" y3="-2.16489732" z3="11.23021508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.04088906" y3="-3.37674468" z3="12.38542675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73850627" y3="-3.45101589" z3="11.83014038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.281445" y3="-4.11443018" z3="10.34326564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30832967" y3="-5.17889658" z3="10.64961117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24472871" y3="-3.88983194" z3="10.04282775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15868363" y3="-3.95638106" z3="9.10149281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21179847" y3="-4.18671907" z3="9.35551712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.81369669" y3="-4.66836408" z3="8.33205822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.09048649" y3="-2.32215409" z3="7.73309572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24276937" y3="-0.52849996" z3="6.18491393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66766587" y3="-1.15483015" z3="6.22616547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08870455" y3="0.50332737" z3="6.42497224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79034229" y3="-0.54702577" z3="4.74686068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05104268" y3="-0.07065038" z3="4.071265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70442213" y3="0.08073082" z3="4.69892721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12969641" y3="-1.94948574" z3="4.243365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79068498" y3="-2.42791647" z3="4.98720655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20794142" y3="-2.56261098" z3="4.22744536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80479338" y3="-2.0001635" z3="2.86971043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.75170573" y3="-1.4267558" z3="2.91031958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09078513" y3="-3.04646179" z3="2.64792528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.94735606" y3="-1.46888815" z3="1.71974202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.01659393" y3="-2.00839948" z3="1.66808123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.45504594" y3="-1.58894375" z3="0.74398392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.71845288" y3="-0.39569273" z3="1.84828973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.18822789" y3="-3.15002351" z3="7.5839899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18856068" y3="-1.01304017" z3="7.2384516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17051564" y3="-0.53161161" z3="7.31043041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.16649934" y3="-2.65519051" z3="8.5818684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54326301" y3="2.90152684" z3="9.92687613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09922339" y3="3.78906962" z3="9.57144105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50628606" y3="2.95920837" z3="9.56038334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52232556" y3="2.93791456" z3="11.03242942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18714407" y3="1.6055902" z3="9.43382584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23612213" y3="1.55956024" z3="9.78467122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22609047" y3="1.61226252" z3="8.3304143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.45647939" y3="0.33867224" z3="9.87891727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.09563663" y3="-0.54992916" z3="9.75843196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21447269" y3="0.4139687" z3="10.96263182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.14270692" y3="0.08009526" z3="9.14792908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54801645" y3="0.97957326" z3="8.68253096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.30882341" y3="-0.9174719" z3="9.37203579">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.7016,-3.2291,11.5123;-1.6594,-2.1649,11.2302;-1.0409,-3.3767,12.3854;-2.7385,-3.451,11.8301;-1.2814,-4.1144,10.3433;-1.3083,-5.1789,10.6496;-.2447,-3.8898,10.0428;-2.1587,-3.9564,9.1015;-3.2118,-4.1867,9.3555;-1.8137,-4.6684,8.3321;-1.0905,-2.3222,7.7331;-.2428,-.5285,6.1849;.6677,-1.1548,6.2262;.0887,.5033,6.425;-.7903,-.547,4.7469;-.051,-.0707,4.0713;-1.7044,.0807,4.6989;-1.1297,-1.9495,4.2434;-1.7907,-2.4279,4.9872;-.2079,-2.5626,4.2274;-1.8048,-2.0002,2.8697;-2.7517,-1.4268,2.9103;-2.0908,-3.0465,2.6479;-.9474,-1.4689,1.7197;.0166,-2.0084,1.6681;-1.455,-1.5889,.744;-.7185,-.3957,1.8483;-.1882,-3.15,7.584;-1.1886,-1.013,7.2385;-2.1705,-.5316,7.3104;-2.1665,-2.6552,8.5819;-1.5433,2.9015,9.9269;-2.0992,3.7891,9.5714;-.5063,2.9592,9.5604;-1.5223,2.9379,11.0324;-2.1871,1.6056,9.4338;-3.2361,1.5596,9.7847;-2.2261,1.6123,8.3304;-1.4565,.3387,9.8789;-2.0956,-.5499,9.7584;-1.2145,.414,10.9626;-.1427,.0801,9.1479;.548,.9796,8.6825;.3088,-.9175,9.372;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605627248260</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">0.001028253126 0.000282425402 0.029269607609 0.008707802427</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.031631181 -0.000328344 0.000100325 0.000200101 0.000454057 0.000758226 0.001373802 0.001975713 0.002723076 0.003034239 0.004331146 0.005290854 0.005931670 0.006767437 0.007897157 0.008617882 0.009881530 0.011256582 0.012539119 0.013302401 0.014888688 0.016692752 0.022193461 0.024391853 0.027661663 0.028622312 0.032344906 0.032605480 0.034474559 0.034804803 0.036865836 0.037735534 0.046204785 0.047146735 0.047863756 0.051175314 0.052332331 0.053281524 0.054870183 0.058565535 0.059091187 0.062905701 0.066427933 0.067400945 0.070172865 0.073687347 0.074481890 0.076111891 0.076606584 0.078802003 0.082610000 0.083523921 0.086270021 0.089468564 0.095300867 0.095961412 0.100153446 0.107185880 0.109289505 0.112454128 0.114357016 0.122548689 0.127990725 0.134416264 0.135872353 0.138383437 0.142722372 0.144877464 0.155938237 0.162281337 0.167351349 0.170765818 0.174693438 0.185860479 0.189370736 0.196327250 0.207052864 0.210011519 0.216652065 0.223581933 0.234261308 0.249170058 0.254406699 0.272520964 0.285341670 0.301063814 0.308973968 0.353879202 0.413472566 0.424493880 0.465982859 0.489131242 0.547829907 0.553157101 0.598137745 0.637622794 0.680645902 0.700123187 0.744479365 0.749024737 0.767618688 0.773826663 0.781455901 0.789416913 0.804021880 0.815886797 0.835541737 0.850799677 0.851497776 0.855128138 0.863443543 0.869118362 0.880919122 0.896139187 0.899418620 0.905015412 0.906715839 0.920268252 0.936225952 0.946124467 0.966324515 0.972179150 0.975941550 1.032229308 1.573571904 1.686149908</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6798247" y3="-3.22568745" z3="11.50729647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.630882" y3="-2.16237295" z3="11.22192334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.01161946" y3="-3.37604243" z3="12.37471916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71484496" y3="-3.43810823" z3="11.83612907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27752819" y3="-4.11530549" z3="10.33550196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30881576" y3="-5.17947877" z3="10.64391036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24225144" y3="-3.89887785" z3="10.02434141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.16568579" y3="-3.95363168" z3="9.10170284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21710893" y3="-4.18083631" z3="9.36588275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.83001555" y3="-4.6661347" z3="8.32809972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10198202" y3="-2.32012497" z3="7.72894662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25070398" y3="-0.52253824" z3="6.18621781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a14" x3="0.07773477" y3="0.51027339" z3="6.42654969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79453343" y3="-0.5433088" z3="4.74627276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05251375" y3="-0.0693384" z3="4.07182771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70797218" y3="0.08529381" z3="4.69347594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13406582" y3="-1.94642833" z3="4.24478079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80170671" y3="-2.42060851" z3="4.98538888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21422314" y3="-2.56276111" z3="4.23811214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7998355" y3="-2.00044446" z3="2.86673486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74482568" y3="-1.4233828" z3="2.89728803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03182269" y3="-2.01829432" z3="1.681115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43411354" y3="-1.61595389" z3="0.74347612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70957855" y3="-0.40765189" z3="1.83314315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="O" id="a28" x3="-0.20245779" y3="-3.15005265" z3="7.57297721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19708324" y3="-1.00857797" z3="7.23936633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17774423" y3="-0.52366546" z3="7.3136728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17521075" y3="-2.65301681" z3="8.58112394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54046987" y3="2.90071318" z3="9.93450089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09124354" y3="3.79238051" z3="9.58043543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50325547" y3="2.95404408" z3="9.56999706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52355936" y3="2.93499234" z3="11.04120546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.18930227" y3="1.60864438" z3="9.43844695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.23864617" y3="1.56718576" z3="9.78777086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22504481" y3="1.61777029" z3="8.33421186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46558484" y3="0.33652393" z3="9.88083601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.10981872" y3="-0.5484691" z3="9.75803177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22382397" y3="0.40757711" z3="10.96482705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15104837" y3="0.07317206" z3="9.15043047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54460572" y3="0.97097884" z3="8.68847291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.29726143" y3="-0.92532174" z3="9.37539772">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6798,-3.2257,11.5073;-1.6309,-2.1624,11.2219;-1.0116,-3.376,12.3747;-2.7148,-3.4381,11.8361;-1.2775,-4.1153,10.3355;-1.3088,-5.1795,10.6439;-.2423,-3.8989,10.0243;-2.1657,-3.9536,9.1017;-3.2171,-4.1808,9.3659;-1.83,-4.6661,8.3281;-1.102,-2.3201,7.7289;-.2507,-.5225,6.1862;.6614,-1.1461,6.2296;.0777,.5103,6.4265;-.7945,-.5433,4.7463;-.0525,-.0693,4.0718;-1.708,.0853,4.6935;-1.1341,-1.9464,4.2448;-1.8017,-2.4206,4.9854;-.2142,-2.5628,4.2381;-1.7998,-2.0004,2.8667;-2.7448,-1.4234,2.8973;-2.0881,-3.0465,2.6492;-.9342,-1.4812,1.719;.0318,-2.0183,1.6811;-1.4341,-1.616,.7435;-.7096,-.4077,1.8331;-.2025,-3.1501,7.573;-1.1971,-1.0086,7.2394;-2.1777,-.5237,7.3137;-2.1752,-2.653,8.5811;-1.5405,2.9007,9.9345;-2.0912,3.7924,9.5804;-.5033,2.954,9.57;-1.5236,2.935,11.0412;-2.1893,1.6086,9.4384;-3.2386,1.5672,9.7878;-2.225,1.6178,8.3342;-1.4656,.3365,9.8808;-2.1098,-.5485,9.758;-1.2238,.4076,10.9648;-.151,.0732,9.1504;.5446,.971,8.6885;.2973,-.9253,9.3754;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605631914044</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">0.001066123882 0.000296500003 0.035516293584 0.008713930698</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.031624718 -0.000263439 0.000075151 0.000216693 0.000456126 0.000763855 0.001399378 0.001973896 0.002816016 0.003213644 0.004331216 0.005291198 0.005935377 0.006805924 0.007901724 0.008627517 0.009882821 0.011258842 0.012539162 0.013315434 0.014912080 0.016692397 0.022194298 0.024392898 0.027661842 0.028630544 0.032386771 0.032609585 0.034474305 0.034805432 0.036865855 0.037735975 0.046226363 0.047170804 0.047865839 0.051176019 0.052332685 0.053282114 0.054882764 0.058578453 0.059091870 0.062914489 0.066430373 0.067410789 0.070189902 0.073702976 0.074479861 0.076113412 0.076600596 0.078802265 0.082609048 0.083545329 0.086267920 0.089469472 0.095300934 0.095991432 0.100159003 0.107186249 0.109291153 0.112461278 0.114354863 0.122548718 0.127990382 0.134418605 0.135903149 0.138389290 0.142731311 0.144879477 0.155945517 0.162308986 0.167351964 0.170779280 0.174724249 0.185864357 0.189368921 0.196371251 0.207051032 0.210018787 0.216659722 0.223586983 0.234255732 0.249185100 0.254410029 0.272516528 0.285334311 0.301112202 0.309005980 0.353945273 0.413482122 0.424582300 0.466013774 0.489149474 0.547852276 0.553158767 0.598142265 0.637631687 0.680646106 0.700123178 0.744482826 0.749035256 0.767626409 0.773872977 0.781456506 0.789435290 0.804024194 0.815998087 0.835583526 0.850840246 0.851498995 0.855198493 0.863493191 0.869119478 0.880926890 0.896142418 0.899423311 0.905019089 0.906769624 0.920288357 0.936238742 0.946193983 0.966336653 0.972313589 0.975951389 1.032230423 1.573582804 1.686190060</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6544216" y3="-3.21826571" z3="11.50225555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5953657" y3="-2.15663468" z3="11.21320545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.98109768" y3="-3.37419657" z3="12.3646159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.69005494" y3="-3.41523982" z3="11.84074754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27370273" y3="-4.11849361" z3="10.33031089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31334004" y3="-5.18035371" z3="10.64462289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23959231" y3="-3.91323803" z3="10.00752993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17262126" y3="-3.95430329" z3="9.10452773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22263226" y3="-4.17605215" z3="9.37862927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.84792356" y3="-4.67034176" z3="8.32925285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11073351" y3="-2.32211107" z3="7.72760863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26055574" y3="-0.52297721" z3="6.18760076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65243455" y3="-1.14481431" z3="6.23123853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06591088" y3="0.50999622" z3="6.42787527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80261818" y3="-0.54449007" z3="4.74780768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05965094" y3="-0.07105365" z3="4.07444019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71547304" y3="0.0844916" z3="4.69418529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14182261" y3="-1.94738348" z3="4.24565594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81614955" y3="-2.41938351" z3="4.98183098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22325573" y3="-2.56541401" z3="4.24640853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79685941" y3="-2.00051532" z3="2.86207354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73991886" y3="-1.41995656" z3="2.88490077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08724138" y3="-3.04581287" z3="2.64149014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91798059" y3="-1.48177951" z3="1.72238792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04301793" y3="-2.02759719" z3="1.68987693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.41072703" y3="-1.60463815" z3="0.73879204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68393597" y3="-0.40911693" z3="1.84825702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21279615" y3="-3.15283892" z3="7.56795631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20638778" y3="-1.01019339" z3="7.23984714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18650349" y3="-0.5253844" z3="7.31640785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18152096" y3="-2.65428322" z3="8.58274166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53974213" y3="2.90054235" z3="9.93547204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08703823" y3="3.79333416" z3="9.57935321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50075759" y3="2.95105173" z3="9.57406717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52441811" y3="2.93448964" z3="11.04158191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19106302" y3="1.61074045" z3="9.43690732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24157197" y3="1.57223242" z3="9.78363763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22514602" y3="1.62009361" z3="8.33326178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47219088" y3="0.3369186" z3="9.88172917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11847037" y3="-0.54612847" z3="9.75848956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23233823" y3="0.40841981" z3="10.96620597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15837401" y3="0.06888212" z3="9.15415771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54177454" y3="0.9636068" z3="8.69361028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28449385" y3="-0.93242066" z3="9.37881798">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6544,-3.2183,11.5023;-1.5954,-2.1566,11.2132;-.9811,-3.3742,12.3646;-2.6901,-3.4152,11.8407;-1.2737,-4.1185,10.3303;-1.3133,-5.1804,10.6446;-.2396,-3.9132,10.0075;-2.1726,-3.9543,9.1045;-3.2226,-4.1761,9.3786;-1.8479,-4.6703,8.3293;-1.1107,-2.3221,7.7276;-.2606,-.523,6.1876;.6524,-1.1448,6.2312;.0659,.51,6.4279;-.8026,-.5445,4.7478;-.0597,-.0711,4.0744;-1.7155,.0845,4.6942;-1.1418,-1.9474,4.2457;-1.8161,-2.4194,4.9818;-.2233,-2.5654,4.2464;-1.7969,-2.0005,2.8621;-2.7399,-1.42,2.8849;-2.0872,-3.0458,2.6415;-.918,-1.4818,1.7224;.043,-2.0276,1.6899;-1.4107,-1.6046,.7388;-.6839,-.4091,1.8483;-.2128,-3.1528,7.568;-1.2064,-1.0102,7.2398;-2.1865,-.5254,7.3164;-2.1815,-2.6543,8.5827;-1.5397,2.9005,9.9355;-2.087,3.7933,9.5794;-.5008,2.9511,9.5741;-1.5244,2.9345,11.0416;-2.1911,1.6107,9.4369;-3.2416,1.5722,9.7836;-2.2251,1.6201,8.3333;-1.4722,.3369,9.8817;-2.1185,-.5461,9.7585;-1.2323,.4084,10.9662;-.1584,.0689,9.1542;.5418,.9636,8.6936;.2845,-.9324,9.3788;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605636170598</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">0.001027243767 0.000294186938 0.039272702810 0.008710339086</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.031621443 -0.000218189 0.000064014 0.000220604 0.000469623 0.000775172 0.001402207 0.001997430 0.002836995 0.003440537 0.004334399 0.005291582 0.005934396 0.006850100 0.007901596 0.008638721 0.009884458 0.011256807 0.012542213 0.013334776 0.014923273 0.016693086 0.022196931 0.024395128 0.027663255 0.028635530 0.032402767 0.032640080 0.034473942 0.034806599 0.036868571 0.037739990 0.046259295 0.047201248 0.047866533 0.051178005 0.052333271 0.053282676 0.054885821 0.058611528 0.059092723 0.062920430 0.066430436 0.067417600 0.070192805 0.073705656 0.074478310 0.076120053 0.076595438 0.078800980 0.082620325 0.083548803 0.086265539 0.089469501 0.095300874 0.095992169 0.100162330 0.107187204 0.109290279 0.112474184 0.114360714 0.122550560 0.128003701 0.134419610 0.135918688 0.138403525 0.142738971 0.144880794 0.155950595 0.162317455 0.167353544 0.170792930 0.174776330 0.185867232 0.189367544 0.196409610 0.207053081 0.210035414 0.216677170 0.223597943 0.234246500 0.249199917 0.254423155 0.272498405 0.285323060 0.301261791 0.309071496 0.354019203 0.413483535 0.424676313 0.466062099 0.489148963 0.547899602 0.553165921 0.598152728 0.637632544 0.680646899 0.700124019 0.744485108 0.749045990 0.767638238 0.773910315 0.781457178 0.789441219 0.804024983 0.816126837 0.835610489 0.850944244 0.851498643 0.855229912 0.863542701 0.869137085 0.880936362 0.896145676 0.899423616 0.905024681 0.906815030 0.920305549 0.936275126 0.946223439 0.966361772 0.972371398 0.975950585 1.032235671 1.573585374 1.686183092</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62807466" y3="-3.21926725" z3="11.49978877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.556093" y3="-2.15974112" z3="11.20567124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94834819" y3="-3.38128777" z3="12.35627681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66264233" y3="-3.400295" z3="11.84940318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27087207" y3="-4.12773925" z3="10.32787316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32087159" y3="-5.18880439" z3="10.64453658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23717421" y3="-3.93757845" z3="9.99474917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18023005" y3="-3.955038" z3="9.1105878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22914825" y3="-4.1695739" z3="9.39449715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86824359" y3="-4.67353622" z3="8.33246541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11840864" y3="-2.32489625" z3="7.73011822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26463403" y3="-0.5250371" z3="6.19180098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64669894" y3="-1.15016398" z3="6.23618066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0650359" y3="0.5069921" z3="6.43544001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8040997" y3="-0.54124442" z3="4.7502077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05852785" y3="-0.06715736" z3="4.0797404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71581726" y3="0.08948881" z3="4.69566083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14477513" y3="-1.94262175" z3="4.24428141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82349532" y3="-2.41359148" z3="4.97691978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22812781" y3="-2.56362866" z3="4.2487452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79349971" y3="-1.99284982" z3="2.85805764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73361785" y3="-1.40715795" z3="2.87537079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08844602" y3="-3.036592" z3="2.63834465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90817138" y3="-1.483479" z3="1.72086826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05198479" y3="-2.0318476" z3="1.69502265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39781648" y3="-1.6128162" z3="0.73927687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67269927" y3="-0.41244747" z3="1.83743627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22289638" y3="-3.15774643" z3="7.56724068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2128616" y3="-1.0126187" z3="7.24234445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19205836" y3="-0.52571089" z3="7.32000031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1864891" y3="-2.65422491" z3="8.58995529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54101489" y3="2.90337985" z3="9.93030743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08390366" y3="3.79762285" z3="9.57140276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50105431" y3="2.94941042" z3="9.57168851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52918107" y3="2.93952085" z3="11.03661062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19580141" y3="1.6148872" z3="9.43259506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24768481" y3="1.58073304" z3="9.77589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22577628" y3="1.62231497" z3="8.32825321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48324011" y3="0.33966893" z3="9.88208797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13259975" y3="-0.54125121" z3="9.75891097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24644727" y3="0.41275195" z3="10.96704012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16706366" y3="0.06464177" z3="9.15989504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53865648" y3="0.9554858" z3="8.70035478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27116917" y3="-0.93756669" z3="9.38847407">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6281,-3.2193,11.4998;-1.5561,-2.1597,11.2057;-.9483,-3.3813,12.3563;-2.6626,-3.4003,11.8494;-1.2709,-4.1277,10.3279;-1.3209,-5.1888,10.6445;-.2372,-3.9376,9.9947;-2.1802,-3.955,9.1106;-3.2291,-4.1696,9.3945;-1.8682,-4.6735,8.3325;-1.1184,-2.3249,7.7301;-.2646,-.525,6.1918;.6467,-1.1502,6.2362;.065,.507,6.4354;-.8041,-.5412,4.7502;-.0585,-.0672,4.0797;-1.7158,.0895,4.6957;-1.1448,-1.9426,4.2443;-1.8235,-2.4136,4.9769;-.2281,-2.5636,4.2487;-1.7935,-1.9928,2.8581;-2.7336,-1.4072,2.8754;-2.0884,-3.0366,2.6383;-.9082,-1.4835,1.7209;.052,-2.0318,1.695;-1.3978,-1.6128,.7393;-.6727,-.4124,1.8374;-.2229,-3.1577,7.5672;-1.2129,-1.0126,7.2423;-2.1921,-.5257,7.32;-2.1865,-2.6542,8.59;-1.541,2.9034,9.9303;-2.0839,3.7976,9.5714;-.5011,2.9494,9.5717;-1.5292,2.9395,11.0366;-2.1958,1.6149,9.4326;-3.2477,1.5807,9.7759;-2.2258,1.6223,8.3283;-1.4832,.3397,9.8821;-2.1326,-.5413,9.7589;-1.2464,.4128,10.967;-.1671,.0646,9.1599;.5387,.9555,8.7004;.2712,-.9376,9.3885;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605638542074</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">0.000965779507 0.000259659972 0.038393163500 0.008724163439</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.026606525 -0.000104182 0.000057971 0.000155226 0.000346112 0.000717821 0.001323688 0.001834360 0.002831571 0.003459258 0.004137087 0.005192432 0.005676105 0.006812951 0.007753973 0.008653329 0.009748219 0.010622539 0.011978139 0.013345155 0.014938810 0.016637754 0.022196836 0.023826406 0.027662604 0.028637024 0.032407848 0.032673991 0.034430597 0.034816292 0.036823327 0.037727137 0.046291654 0.047229556 0.047881473 0.051185556 0.052347096 0.053290712 0.054776811 0.058627662 0.059123116 0.062900371 0.066432228 0.067426842 0.070183613 0.073662098 0.074406199 0.076118843 0.076588293 0.078762350 0.082619429 0.083554209 0.086142403 0.089459537 0.095158340 0.096006378 0.100169307 0.107191161 0.109254726 0.112491139 0.114152225 0.122545257 0.128015208 0.134418127 0.135955653 0.138407904 0.142773020 0.144880164 0.155948903 0.162319908 0.167383747 0.170774204 0.174827622 0.185791047 0.189352896 0.196428139 0.207033915 0.210023965 0.216688371 0.223602498 0.234044206 0.249094377 0.254428538 0.272462095 0.284881100 0.301058697 0.309122724 0.354154028 0.413434662 0.424675029 0.465968621 0.489081542 0.547745489 0.553147027 0.598158301 0.637612119 0.680540736 0.700124851 0.744492452 0.749047383 0.767621058 0.773933614 0.781457339 0.789393080 0.804025441 0.816166515 0.835679318 0.850481303 0.851432261 0.855284494 0.863578120 0.869156906 0.880830245 0.896142128 0.899426680 0.905100151 0.906830076 0.920300409 0.936273094 0.946262278 0.966356187 0.972425062 0.975944287 1.032182003 1.573577930 1.686175392</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60295043" y3="-3.22027086" z3="11.49344533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51769984" y3="-2.16240924" z3="11.19586383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.91823288" y3="-3.39035996" z3="12.34429258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63714527" y3="-3.3839156" z3="11.85258033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27004787" y3="-4.13741287" z3="10.32022556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33095821" y3="-5.19648072" z3="10.64187058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23786277" y3="-3.96070586" z3="9.97494896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18950656" y3="-3.95749011" z3="9.11180511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23685718" y3="-4.16601628" z3="9.40557774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89010112" y3="-4.67745783" z3="8.32947728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1259541" y3="-2.32749099" z3="7.73152099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27079719" y3="-0.52522632" z3="6.1969079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64180617" y3="-1.14734738" z3="6.24147751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05562217" y3="0.50693229" z3="6.44085451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.8075098" y3="-0.54210189" z3="4.75486635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06163575" y3="-0.06726185" z3="4.08575439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71974608" y3="0.08770429" z3="4.69920981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14567426" y3="-1.94338521" z3="4.24757915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82609231" y3="-2.41513751" z3="4.97799717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22850513" y3="-2.56328232" z3="4.25427461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79021053" y3="-1.9930228" z3="2.85906982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73011089" y3="-1.40736641" z3="2.87430054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08438804" y3="-3.03670556" z3="2.6363569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89995379" y3="-1.47992761" z3="1.72622639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05863728" y3="-2.03033594" z3="1.70165519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38550087" y3="-1.6017608" z3="0.73939126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66157702" y3="-0.40856685" z3="1.85226822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23206457" y3="-3.16175848" z3="7.56603128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21963925" y3="-1.01480207" z3="7.24546934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19827841" y3="-0.52726821" z3="7.32413964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19337985" y3="-2.65663284" z3="8.5920638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54049178" y3="2.9085318" z3="9.91864246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08065522" y3="3.80254871" z3="9.55418121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5001464" y3="2.94966236" z3="9.56081557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52983116" y3="2.95059694" z3="11.02489852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19820403" y3="1.61933095" z3="9.42732455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25041589" y3="1.59098833" z3="9.76983618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22695423" y3="1.62028264" z3="8.32318975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.49063949" y3="0.34340524" z3="9.88480072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14199222" y3="-0.53602979" z3="9.76235697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.25796193" y3="0.41997551" z3="10.97052737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17281114" y3="0.0619486" z3="9.16893089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53905803" y3="0.94824063" z3="8.71054792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.25899803" y3="-0.94283079" z3="9.39881867">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.603,-3.2203,11.4934;-1.5177,-2.1624,11.1959;-.9182,-3.3904,12.3443;-2.6371,-3.3839,11.8526;-1.27,-4.1374,10.3202;-1.331,-5.1965,10.6419;-.2379,-3.9607,9.9749;-2.1895,-3.9575,9.1118;-3.2369,-4.166,9.4056;-1.8901,-4.6775,8.3295;-1.126,-2.3275,7.7315;-.2708,-.5252,6.1969;.6418,-1.1473,6.2415;.0556,.5069,6.4409;-.8075,-.5421,4.7549;-.0616,-.0673,4.0858;-1.7197,.0877,4.6992;-1.1457,-1.9434,4.2476;-1.8261,-2.4151,4.978;-.2285,-2.5633,4.2543;-1.7902,-1.993,2.8591;-2.7301,-1.4074,2.8743;-2.0844,-3.0367,2.6364;-.9,-1.4799,1.7262;.0586,-2.0303,1.7017;-1.3855,-1.6018,.7394;-.6616,-.4086,1.8523;-.2321,-3.1618,7.566;-1.2196,-1.0148,7.2455;-2.1983,-.5273,7.3241;-2.1934,-2.6566,8.5921;-1.5405,2.9085,9.9186;-2.0807,3.8025,9.5542;-.5001,2.9497,9.5608;-1.5298,2.9506,11.0249;-2.1982,1.6193,9.4273;-3.2504,1.591,9.7698;-2.227,1.6203,8.3232;-1.4906,.3434,9.8848;-2.142,-.536,9.7624;-1.258,.42,10.9705;-.1728,.0619,9.1689;.5391,.9482,8.7105;.259,-.9428,9.3988;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605636978201</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">0.000798736111 0.000226417374 0.032079357665 0.008614283642</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025982782 -0.000215310 0.000056887 0.000139176 0.000162584 0.000709763 0.001306089 0.001799238 0.002836004 0.003492332 0.004143851 0.005196109 0.005667570 0.006827202 0.007749553 0.008676312 0.009770028 0.010523131 0.011941727 0.013343495 0.014937860 0.016597489 0.022199531 0.023809993 0.027677072 0.028648716 0.032409954 0.032699856 0.034396876 0.034817229 0.036808657 0.037731254 0.046310916 0.047232050 0.047896697 0.051187529 0.052350176 0.053290845 0.054768583 0.058650727 0.059090749 0.062895560 0.066435214 0.067439107 0.070184477 0.073651798 0.074405143 0.076136134 0.076545284 0.078758215 0.082622956 0.083546539 0.086132388 0.089462841 0.095126233 0.096023223 0.100164166 0.107188956 0.109257518 0.112500342 0.114148968 0.122544400 0.128043431 0.134422068 0.135962526 0.138424233 0.142763892 0.144883582 0.155946535 0.162310916 0.167383031 0.170786548 0.174850488 0.185775751 0.189353393 0.196440212 0.207058231 0.210011522 0.216676674 0.223597733 0.234047146 0.249088615 0.254440818 0.272428299 0.284877700 0.301126456 0.309163091 0.354182378 0.413426199 0.424717190 0.465995687 0.489063503 0.547770964 0.553150502 0.598166080 0.637610850 0.680542540 0.700125019 0.744502191 0.749048303 0.767618381 0.773952616 0.781457061 0.789407207 0.804027300 0.816201533 0.835700641 0.850511408 0.851460981 0.855281313 0.863592798 0.869166817 0.880807816 0.896145518 0.899433867 0.905123488 0.906857465 0.920300961 0.936290968 0.946296108 0.966356784 0.972455125 0.975950290 1.032173641 1.573581605 1.686118080</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60225513" y3="-3.23452078" z3="11.48438541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50864369" y3="-2.17724052" z3="11.18906011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.92029174" y3="-3.41204902" z3="12.33597281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.63795913" y3="-3.39162707" z3="11.84127139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27413172" y3="-4.15116799" z3="10.31063423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34342812" y3="-5.21045906" z3="10.6285446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24020445" y3="-3.98102065" z3="9.96855379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19168964" y3="-3.96041404" z3="9.10205946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23987395" y3="-4.16697452" z3="9.39289179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89402492" y3="-4.67598872" z3="8.31558421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.12409848" y3="-2.32327614" z3="7.73453478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26928602" y3="-0.51757446" z3="6.20446403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.64412387" y3="-1.13974804" z3="6.24904806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05737472" y3="0.51524866" z3="6.44731559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80971669" y3="-0.53763684" z3="4.76359466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06629926" y3="-0.06097308" z3="4.09236728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72437585" y3="0.08896219" z3="4.70878611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14406747" y3="-1.94078327" z3="4.25875763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82385801" y3="-2.41356998" z3="4.98936437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22529535" y3="-2.5584967" z3="4.26736156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7877897" y3="-1.99511785" z3="2.87027781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72964886" y3="-1.4122703" z3="2.88376961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.07893943" y3="-3.04017347" z3="2.6507725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89962507" y3="-1.48460047" z3="1.73536188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06222664" y3="-2.02995569" z3="1.71375311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38510817" y3="-1.61725156" z3="0.7520152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66795278" y3="-0.41254756" z3="1.85152674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.23194247" y3="-3.15737444" z3="7.56319246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.21459603" y3="-1.00567908" z3="7.25748349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19568426" y3="-0.52260019" z3="7.33260667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.19162583" y3="-2.655268" z3="8.59196859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53821918" y3="2.91551983" z3="9.90204657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08554615" y3="3.80598002" z3="9.54006443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50286296" y3="2.95542866" z3="9.52873621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5103471" y3="2.96444065" z3="11.00755249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20197561" y3="1.62232834" z3="9.42796672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25006145" y3="1.59500153" z3="9.78429888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24595045" y3="1.61658233" z3="8.32415012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48815743" y3="0.35001902" z3="9.88561626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13999182" y3="-0.530555" z3="9.7734577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24743513" y3="0.43342564" z3="10.96898228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17527044" y3="0.06580452" z3="9.16097498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53613329" y3="0.95353674" z3="8.70231648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.26000963" y3="-0.93597634" z3="9.39892983">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6023,-3.2345,11.4844;-1.5086,-2.1772,11.1891;-.9203,-3.412,12.336;-2.638,-3.3916,11.8413;-1.2741,-4.1512,10.3106;-1.3434,-5.2105,10.6285;-.2402,-3.981,9.9686;-2.1917,-3.9604,9.1021;-3.2399,-4.167,9.3929;-1.894,-4.676,8.3156;-1.1241,-2.3233,7.7345;-.2693,-.5176,6.2045;.6441,-1.1397,6.249;.0574,.5152,6.4473;-.8097,-.5376,4.7636;-.0663,-.061,4.0924;-1.7244,.089,4.7088;-1.1441,-1.9408,4.2588;-1.8239,-2.4136,4.9894;-.2253,-2.5585,4.2674;-1.7878,-1.9951,2.8703;-2.7296,-1.4123,2.8838;-2.0789,-3.0402,2.6508;-.8996,-1.4846,1.7354;.0622,-2.03,1.7138;-1.3851,-1.6173,.752;-.668,-.4125,1.8515;-.2319,-3.1574,7.5632;-1.2146,-1.0057,7.2575;-2.1957,-.5226,7.3326;-2.1916,-2.6553,8.592;-1.5382,2.9155,9.902;-2.0855,3.806,9.5401;-.5029,2.9554,9.5287;-1.5103,2.9644,11.0076;-2.202,1.6223,9.428;-3.2501,1.595,9.7843;-2.246,1.6166,8.3242;-1.4882,.35,9.8856;-2.14,-.5306,9.7735;-1.2474,.4334,10.969;-.1753,.0658,9.161;.5361,.9535,8.7023;.26,-.936,9.3989;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605631710085</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">0.000909776980 0.000244640240 0.034532177488 0.008709679870</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025986535 -0.000077704 0.000081794 0.000123823 0.000216725 0.000708879 0.001306386 0.001818221 0.002838606 0.003519251 0.004149781 0.005211595 0.005665444 0.006865601 0.007758101 0.008682054 0.009771407 0.010523696 0.011941074 0.013363940 0.014944264 0.016605483 0.022200387 0.023811724 0.027687023 0.028654582 0.032409875 0.032732784 0.034397901 0.034818500 0.036808125 0.037732928 0.046329058 0.047239218 0.047896613 0.051190990 0.052351711 0.053291450 0.054771300 0.058663747 0.059090150 0.062897196 0.066434451 0.067441449 0.070206673 0.073654960 0.074412826 0.076159225 0.076546919 0.078758355 0.082635106 0.083557146 0.086128861 0.089463775 0.095126674 0.096038330 0.100164150 0.107188961 0.109258020 0.112515612 0.114155275 0.122545702 0.128056801 0.134436753 0.135962719 0.138434783 0.142765058 0.144887939 0.155946125 0.162310835 0.167384070 0.170787532 0.174888891 0.185781262 0.189355156 0.196452369 0.207072283 0.210010512 0.216675079 0.223599062 0.234056517 0.249085664 0.254453942 0.272413089 0.284907443 0.301156499 0.309182220 0.354259505 0.413434199 0.424755325 0.466025966 0.489073608 0.547783424 0.553180700 0.598201804 0.637645584 0.680553092 0.700130921 0.744515461 0.749053037 0.767618600 0.774009069 0.781458689 0.789410590 0.804033123 0.816308992 0.835702990 0.850517374 0.851543509 0.855284249 0.863597970 0.869183145 0.880815299 0.896150037 0.899433926 0.905136293 0.906935355 0.920302220 0.936338051 0.946312444 0.966356588 0.972469906 0.975957715 1.032176606 1.573581559 1.686142506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62378622" y3="-3.23322727" z3="11.4864071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54317587" y3="-2.17316796" z3="11.19652379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94558963" y3="-3.40458668" z3="12.34203514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6594359" y3="-3.40715257" z3="11.83495062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27443891" y3="-4.1396527" z3="10.31043259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33213625" y3="-5.20103624" z3="10.62368291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24013654" y3="-3.95486563" z3="9.97685557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18410938" y3="-3.95600917" z3="9.0953624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23304872" y3="-4.16996244" z3="9.37873629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87531138" y3="-4.6689203" z3="8.31067263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1192906" y3="-2.31684528" z3="7.72896215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.05518408" y3="0.5237257" z3="6.43686858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72507436" y3="0.08975" z3="4.7026305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14728943" y3="-1.94232361" z3="4.26007163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7909862" y3="-2.00216535" z3="2.87156588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05896386" y3="-2.04478792" z3="1.71564163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22606645" y3="-3.14971059" z3="7.557231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20965816" y3="-0.99819322" z3="7.25411455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19120677" y3="-0.51554791" z3="7.32955505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18757636" y3="-2.65152983" z3="8.58415392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.53732897" y3="2.91040878" z3="9.91703105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08742362" y3="3.80196019" z3="9.56138338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50344221" y3="2.95449347" z3="9.54118486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50735784" y3="2.95342284" z3="11.02289791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.198688" y3="1.61825466" z3="9.43820302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24521747" y3="1.58658602" z3="9.79800011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2458465" y3="1.61830255" z3="8.33451953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47969261" y3="0.34515966" z3="9.88579266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13044494" y3="-0.53618972" z3="9.77228872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23341738" y3="0.42323678" z3="10.96846226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16907004" y3="0.06820193" z3="9.15284434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53716822" y3="0.96072693" z3="8.6945861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27216397" y3="-0.93163231" z3="9.38739343">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6238,-3.2332,11.4864;-1.5432,-2.1732,11.1965;-.9456,-3.4046,12.342;-2.6594,-3.4072,11.835;-1.2744,-4.1397,10.3104;-1.3321,-5.201,10.6237;-.2401,-3.9549,9.9769;-2.1841,-3.956,9.0954;-3.233,-4.17,9.3787;-1.8753,-4.6689,8.3107;-1.1193,-2.3168,7.729;-.2677,-.5107,6.198;.6478,-1.1289,6.2419;.0552,.5237,6.4369;-.8109,-.5373,4.7584;-.0689,-.0643,4.0836;-1.7251,.0897,4.7026;-1.1473,-1.9423,4.2601;-1.8279,-2.4103,4.9927;-.2296,-2.5614,4.2719;-1.791,-2.0022,2.8716;-2.7319,-1.4178,2.8821;-2.0834,-3.0478,2.6565;-.9012,-1.4966,1.7351;.059,-2.0448,1.7156;-1.386,-1.6284,.7497;-.666,-.4239,1.8514;-.2261,-3.1497,7.5572;-1.2097,-.9982,7.2541;-2.1912,-.5155,7.3296;-2.1876,-2.6515,8.5842;-1.5373,2.9104,9.917;-2.0874,3.802,9.5614;-.5034,2.9545,9.5412;-1.5074,2.9534,11.0229;-2.1987,1.6183,9.4382;-3.2452,1.5866,9.798;-2.2458,1.6183,8.3345;-1.4797,.3452,9.8858;-2.1304,-.5362,9.7723;-1.2334,.4232,10.9685;-.1691,.0682,9.1528;.5372,.9607,8.6946;.2722,-.9316,9.3874;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605638950958</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">0.000409019017 0.000114514918 0.029288093005 0.008704401756</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025983227 -0.000083466 0.000066170 0.000122857 0.000173945 0.000708934 0.001309621 0.001827488 0.002835790 0.003526364 0.004153028 0.005212645 0.005665388 0.006866492 0.007772673 0.008691458 0.009775015 0.010524201 0.011940776 0.013359086 0.014944875 0.016605944 0.022201563 0.023814817 0.027692294 0.028660470 0.032410254 0.032741357 0.034400396 0.034819255 0.036809264 0.037734244 0.046336118 0.047241626 0.047898632 0.051192136 0.052352688 0.053293577 0.054772939 0.058672870 0.059091516 0.062899099 0.066436524 0.067442473 0.070214553 0.073666119 0.074419586 0.076167065 0.076550906 0.078759872 0.082638511 0.083570461 0.086133885 0.089464059 0.095127001 0.096043023 0.100164280 0.107189108 0.109261249 0.112521285 0.114157046 0.122546072 0.128059477 0.134439945 0.135963387 0.138437026 0.142766625 0.144893679 0.155946741 0.162311148 0.167384331 0.170789885 0.174896429 0.185783834 0.189356777 0.196460738 0.207075374 0.210020038 0.216683095 0.223601193 0.234063277 0.249093997 0.254453691 0.272457069 0.284916857 0.301179029 0.309191936 0.354297532 0.413434698 0.424771518 0.466029641 0.489079994 0.547791698 0.553182911 0.598208389 0.637649651 0.680555586 0.700132688 0.744519290 0.749054278 0.767619982 0.774014338 0.781458878 0.789415431 0.804034529 0.816333943 0.835704052 0.850519878 0.851562021 0.855287531 0.863603940 0.869184953 0.880820257 0.896150709 0.899434841 0.905139328 0.906943958 0.920304859 0.936344016 0.946314192 0.966362058 0.972473166 0.975961789 1.032178150 1.573585359 1.686151433</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63419917" y3="-3.22284655" z3="11.49713726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56540678" y3="-2.1619749" z3="11.20765732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95654752" y3="-3.38640575" z3="12.3546702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66930943" y3="-3.40855436" z3="11.84296052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2711384" y3="-4.12653465" z3="10.32301862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3185514" y3="-5.18840901" z3="10.63685983">
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                        <atom elementType="H" id="a7" x3="-0.23765935" y3="-3.93126555" z3="9.99264046">
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                        <atom elementType="C" id="a8" x3="-2.17826266" y3="-3.95326604" z3="9.10430987">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22733884" y3="-4.17001638" z3="9.38505604">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86333577" y3="-4.66925679" z3="8.32510081">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72010957" y3="0.08978966" z3="4.69525324">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14826765" y3="-1.9430009" z3="4.2487627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82926685" y3="-2.41137177" z3="4.98112644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23207823" y3="-2.56437992" z3="4.25757968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79368027" y3="-1.99736839" z3="2.86101513">
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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>
                        <atom elementType="H" id="a26" x3="-1.39168071" y3="-1.6230618" z3="0.74145893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66559603" y3="-0.42206807" z3="1.8398252">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.19197405" y3="-0.52147131" z3="7.32062237">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a32" x3="-1.539609" y3="2.90314384" z3="9.93498077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08590563" y3="3.7970586" z3="9.58067957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5016228" y3="2.95091529" z3="9.57047295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52075712" y3="2.93713557" z3="11.04101848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19544552" y3="1.61459001" z3="9.43856993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24521306" y3="1.57849874" z3="9.78772318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23216562" y3="1.62365744" z3="8.33483098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47835357" y3="0.33973784" z3="9.88244902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12690656" y3="-0.54186892" z3="9.76164806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23577531" y3="0.41210993" z3="10.96621887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16647127" y3="0.06796145" z3="9.15228069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53625693" y3="0.96164621" z3="8.69281949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27530402" y3="-0.93314719" z3="9.38046854">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6342,-3.2228,11.4971;-1.5654,-2.162,11.2077;-.9565,-3.3864,12.3547;-2.6693,-3.4086,11.843;-1.2711,-4.1265,10.323;-1.3186,-5.1884,10.6369;-.2377,-3.9313,9.9926;-2.1783,-3.9533,9.1043;-3.2273,-4.17,9.3851;-1.8633,-4.6693,8.3251;-1.1171,-2.3195,7.7285;-.2662,-.5189,6.1907;.6467,-1.1417,6.235;.0613,.5141,6.4316;-.8079,-.5401,4.7504;-.0635,-.0676,4.0775;-1.7201,.0898,4.6953;-1.1483,-1.943,4.2488;-1.8293,-2.4114,4.9811;-.2321,-2.5644,4.2576;-1.7937,-1.9974,2.861;-2.7327,-1.4101,2.874;-2.09,-3.0415,2.6439;-.9042,-1.493,1.7245;.0542,-2.0442,1.7024;-1.3917,-1.6231,.7415;-.6656,-.4221,1.8398;-.2213,-3.1512,7.5639;-1.2116,-1.0057,7.2442;-2.192,-.5215,7.3206;-2.1851,-2.6513,8.5866;-1.5396,2.9031,9.935;-2.0859,3.7971,9.5807;-.5016,2.9509,9.5705;-1.5208,2.9371,11.041;-2.1954,1.6146,9.4386;-3.2452,1.5785,9.7877;-2.2322,1.6237,8.3348;-1.4784,.3397,9.8824;-2.1269,-.5419,9.7616;-1.2358,.4121,10.9662;-.1665,.068,9.1523;.5363,.9616,8.6928;.2753,-.9331,9.3805;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605640130930</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">0.000666900004 0.000191682340 0.029234559197 0.008692997436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025886111 -0.000018164 0.000076856 0.000134019 0.000209808 0.000713813 0.001309470 0.001788756 0.002840104 0.003488302 0.004167396 0.005218216 0.005664629 0.006874162 0.007779180 0.008716930 0.009782334 0.010487677 0.011926425 0.013372564 0.014945933 0.016606793 0.022200310 0.023814292 0.027697759 0.028667587 0.032415439 0.032759345 0.034403445 0.034822410 0.036810065 0.037737569 0.046352329 0.047252608 0.047899991 0.051191911 0.052353261 0.053295371 0.054771119 0.058663962 0.059088842 0.062916481 0.066438279 0.067448990 0.070233422 0.073674512 0.074420637 0.076189336 0.076556762 0.078759231 0.082646871 0.083590987 0.086137417 0.089464812 0.095126514 0.096046651 0.100167100 0.107189988 0.109261571 0.112533266 0.114153019 0.122549428 0.128068072 0.134452871 0.135971768 0.138442200 0.142775291 0.144894779 0.155949464 0.162312435 0.167387830 0.170792223 0.174924940 0.185793260 0.189357317 0.196459999 0.207073624 0.210030346 0.216673783 0.223589636 0.234069752 0.249097595 0.254453470 0.272482409 0.284913808 0.301183544 0.309207458 0.354351681 0.413434850 0.424782111 0.466028181 0.489124391 0.547788200 0.553200950 0.598223010 0.637674077 0.680572895 0.700132841 0.744524602 0.749054383 0.767624457 0.774036007 0.781460008 0.789447768 0.804038440 0.816379833 0.835712810 0.850533687 0.851624527 0.855303110 0.863619268 0.869190368 0.880832302 0.896150359 0.899435958 0.905157393 0.906986167 0.920306400 0.936355004 0.946323649 0.966371451 0.972492401 0.975962999 1.032181339 1.573600551 1.686200421</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63590885" y3="-3.21548915" z3="11.50516716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56782777" y3="-2.15597126" z3="11.21043698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95867273" y3="-3.37396465" z3="12.36408233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67078081" y3="-3.40054763" z3="11.8512122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27111682" y3="-4.12372867" z3="10.33517019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31835239" y3="-5.18397594" z3="10.65414675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2376048" y3="-3.92937595" z3="10.00498916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17639826" y3="-3.95655557" z3="9.1145394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22551002" y3="-4.17313185" z3="9.39571108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86024612" y3="-4.67585785" z3="8.33889714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1137043" y3="-2.32927867" z3="7.73131542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25992538" y3="-0.5318412" z3="6.19004196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65025271" y3="-1.15797726" z3="6.23291084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07091335" y3="0.49910622" z3="6.43447209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79935211" y3="-0.54485644" z3="4.74871552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05334555" y3="-0.07114798" z3="4.07878232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70985244" y3="0.08776858" z3="4.69579356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14289762" y3="-1.94440901" z3="4.24021734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81895745" y3="-2.416892" z3="4.97417504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2265021" y3="-2.56561276" z3="4.23889907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79721572" y3="-1.9898385" z3="2.85623941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73735533" y3="-1.40481844" z3="2.88014007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.0924499" y3="-3.03288746" z3="2.63251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91590452" y3="-1.47303444" z3="1.71846267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04343878" y3="-2.02180371" z3="1.68546535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40859924" y3="-1.59382725" z3="0.73561345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67858639" y3="-0.40197299" z3="1.84443542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2167305" y3="-3.16175455" z3="7.57321324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20962723" y3="-1.01949742" z3="7.23881185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18843978" y3="-0.53189045" z3="7.31615248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18341605" y3="-2.65773275" z3="8.59002452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54382174" y3="2.90214003" z3="9.92782494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08635501" y3="3.79545753" z3="9.56562819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50234249" y3="2.9498159" z3="9.57388022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53723516" y3="2.93907052" z3="11.03425663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19436985" y3="1.61240912" z3="9.42807771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24734372" y3="1.5769917" z3="9.76761328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22019528" y3="1.61885779" z3="8.32385101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48157671" y3="0.3380055" z3="9.88106415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12904426" y3="-0.54407487" z3="9.75602914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24846887" y3="0.41163152" z3="10.96691944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16310828" y3="0.06473024" z3="9.16342157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54158866" y3="0.95515711" z3="8.70282289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27458625" y3="-0.93800778" z3="9.3902397">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6359,-3.2155,11.5052;-1.5678,-2.156,11.2104;-.9587,-3.374,12.3641;-2.6708,-3.4005,11.8512;-1.2711,-4.1237,10.3352;-1.3184,-5.184,10.6541;-.2376,-3.9294,10.005;-2.1764,-3.9566,9.1145;-3.2255,-4.1731,9.3957;-1.8602,-4.6759,8.3389;-1.1137,-2.3293,7.7313;-.2599,-.5318,6.19;.6503,-1.158,6.2329;.0709,.4991,6.4345;-.7994,-.5449,4.7487;-.0533,-.0711,4.0788;-1.7099,.0878,4.6958;-1.1429,-1.9444,4.2402;-1.819,-2.4169,4.9742;-.2265,-2.5656,4.2389;-1.7972,-1.9898,2.8562;-2.7374,-1.4048,2.8801;-2.0924,-3.0329,2.6325;-.9159,-1.473,1.7185;.0434,-2.0218,1.6855;-1.4086,-1.5938,.7356;-.6786,-.402,1.8444;-.2167,-3.1618,7.5732;-1.2096,-1.0195,7.2388;-2.1884,-.5319,7.3162;-2.1834,-2.6577,8.59;-1.5438,2.9021,9.9278;-2.0864,3.7955,9.5656;-.5023,2.9498,9.5739;-1.5372,2.9391,11.0343;-2.1944,1.6124,9.4281;-3.2473,1.577,9.7676;-2.2202,1.6189,8.3239;-1.4816,.338,9.8811;-2.129,-.5441,9.756;-1.2485,.4116,10.9669;-.1631,.0647,9.1634;.5416,.9552,8.7028;.2746,-.938,9.3902;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605641764755</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">0.000391188736 0.000102914503 0.029380578473 0.008756682379</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.025563642 -0.000051695 0.000071536 0.000193225 0.000311025 0.000659972 0.001284745 0.001721109 0.002836418 0.003444275 0.004103659 0.005231182 0.005669933 0.006864207 0.007717914 0.008713036 0.009755991 0.010439975 0.011903732 0.013372526 0.014937465 0.016608395 0.022201056 0.023807995 0.027704488 0.028681854 0.032416513 0.032777657 0.034412581 0.034822465 0.036808056 0.037733571 0.046364870 0.047259610 0.047898208 0.051196016 0.052350642 0.053297762 0.054766675 0.058665842 0.059025133 0.062925679 0.066441650 0.067480087 0.070248250 0.073674389 0.074421328 0.076201755 0.076566437 0.078760154 0.082655704 0.083613462 0.086153012 0.089461766 0.095098710 0.096062166 0.100172881 0.107195588 0.109262701 0.112541119 0.114146360 0.122548043 0.128065549 0.134456176 0.135994546 0.138447226 0.142782871 0.144896047 0.155949573 0.162315034 0.167399500 0.170765272 0.174938991 0.185795011 0.189356768 0.196455060 0.207089647 0.210033435 0.216689444 0.223590325 0.234058006 0.249096912 0.254476790 0.272492837 0.284901378 0.301204524 0.309218521 0.354377364 0.413438003 0.424788897 0.466002785 0.489083245 0.547744627 0.553228720 0.598232308 0.637682254 0.680588432 0.700181659 0.744530860 0.749055542 0.767616824 0.774037854 0.781461085 0.789446113 0.804038793 0.816399705 0.835753816 0.850573590 0.851651887 0.855312558 0.863634197 0.869192414 0.880826869 0.896166489 0.899435891 0.905184022 0.907007043 0.920305409 0.936353172 0.946355722 0.966396211 0.972509998 0.975965255 1.032226581 1.573618062 1.686265136</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65149803" y3="-3.2154226" z3="11.50994649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58518939" y3="-2.15615351" z3="11.2142785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.97987501" y3="-3.37033445" z3="12.37391778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68834346" y3="-3.40401544" z3="11.84869895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27530534" y3="-4.12431927" z3="10.34391587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32247712" y3="-5.18437296" z3="10.66334171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23951918" y3="-3.92774118" z3="10.02169482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17261613" y3="-3.96018501" z3="9.11649908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22343499" y3="-4.1778821" z3="9.39050606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.84990812" y3="-4.67987382" z3="8.34394872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10543695" y3="-2.33384257" z3="7.73598578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25028659" y3="-0.53906717" z3="6.19215861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65771026" y3="-1.16900782" z3="6.23384876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08461572" y3="0.49048685" z3="6.43806508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79158592" y3="-0.54790605" z3="4.75154765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04733849" y3="-0.07058115" z3="4.0820445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70328504" y3="0.08327546" z3="4.70241314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13329237" y3="-1.94629388" z3="4.23860171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80142496" y3="-2.42610221" z3="4.97560691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21399059" y3="-2.56340885" z3="4.22585808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79902266" y3="-1.98694527" z3="2.85991198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74442784" y3="-1.41068445" z3="2.89663577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08687512" y3="-3.03102315" z3="2.63098558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.93271701" y3="-1.45400291" z3="1.71792016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03234314" y3="-1.99242313" z3="1.67308238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.43312218" y3="-1.57506853" z3="0.73998854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.70608841" y3="-0.38179664" z3="1.84658696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.20717914" y3="-3.16555772" z3="7.58287201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20119343" y3="-1.02505055" z3="7.24073283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18093997" y3="-0.53917575" z3="7.31435012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17803073" y3="-2.66148622" z3="8.59135708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54475283" y3="2.90223141" z3="9.91405789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09087622" y3="3.79252186" z3="9.55019065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5043284" y3="2.95091162" z3="9.55666898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53418949" y3="2.94330764" z3="11.01993912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19396657" y3="1.60911159" z3="9.42119817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24603752" y3="1.57283306" z3="9.76337115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2227677" y3="1.61095098" z3="8.31719608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47798473" y3="0.33797414" z3="9.87832801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12327746" y3="-0.54596151" z3="9.75562665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24592114" y3="0.4157469" z3="10.96400308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.15907432" y3="0.0653888" z3="9.16213484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5442552" y3="0.95647511" z3="8.70029529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28029444" y3="-0.93614224" z3="9.39206136">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6515,-3.2154,11.5099;-1.5852,-2.1562,11.2143;-.9799,-3.3703,12.3739;-2.6883,-3.404,11.8487;-1.2753,-4.1243,10.3439;-1.3225,-5.1844,10.6633;-.2395,-3.9277,10.0217;-2.1726,-3.9602,9.1165;-3.2234,-4.1779,9.3905;-1.8499,-4.6799,8.3439;-1.1054,-2.3338,7.736;-.2503,-.5391,6.1922;.6577,-1.169,6.2338;.0846,.4905,6.4381;-.7916,-.5479,4.7515;-.0473,-.0706,4.082;-1.7033,.0833,4.7024;-1.1333,-1.9463,4.2386;-1.8014,-2.4261,4.9756;-.214,-2.5634,4.2259;-1.799,-1.9869,2.8599;-2.7444,-1.4107,2.8966;-2.0869,-3.031,2.631;-.9327,-1.454,1.7179;.0323,-1.9924,1.6731;-1.4331,-1.5751,.74;-.7061,-.3818,1.8466;-.2072,-3.1656,7.5829;-1.2012,-1.0251,7.2407;-2.1809,-.5392,7.3144;-2.178,-2.6615,8.5914;-1.5448,2.9022,9.9141;-2.0909,3.7925,9.5502;-.5043,2.9509,9.5567;-1.5342,2.9433,11.0199;-2.194,1.6091,9.4212;-3.246,1.5728,9.7634;-2.2228,1.611,8.3172;-1.478,.338,9.8783;-2.1233,-.546,9.7556;-1.2459,.4157,10.964;-.1591,.0654,9.1621;.5443,.9565,8.7003;.2803,-.9361,9.3921;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605640214603</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">0.000663153013 0.000162925065 0.026255678194 0.008795671721</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.024842067 0.000024203 0.000108369 0.000162198 0.000223635 0.000661601 0.001289370 0.001674677 0.002822918 0.003424182 0.004059453 0.005222192 0.005663601 0.006851455 0.007728107 0.008737585 0.009709298 0.010362829 0.011924512 0.013315349 0.014937717 0.016574757 0.022202423 0.023768693 0.027704744 0.028685042 0.032427794 0.032778617 0.034405288 0.034826367 0.036813189 0.037734568 0.046368156 0.047261405 0.047897487 0.051197557 0.052350879 0.053293875 0.054756028 0.058665050 0.059061070 0.062928208 0.066444820 0.067512696 0.070273449 0.073689975 0.074423602 0.076188536 0.076580963 0.078769025 0.082654001 0.083606438 0.086153472 0.089463774 0.095090511 0.096105444 0.100179995 0.107198418 0.109268488 0.112544316 0.114129307 0.122552810 0.128070467 0.134469452 0.136007196 0.138444220 0.142782480 0.144898588 0.155954231 0.162322194 0.167412589 0.170763074 0.174944281 0.185805225 0.189354633 0.196459794 0.207088796 0.210063191 0.216679314 0.223608072 0.234067551 0.249100060 0.254476157 0.272494633 0.284907682 0.301218986 0.309227261 0.354391576 0.413441998 0.424797398 0.465988445 0.489099764 0.547727952 0.553247045 0.598249417 0.637694319 0.680614763 0.700257284 0.744533268 0.749060425 0.767624209 0.774045827 0.781462203 0.789459972 0.804042465 0.816417828 0.835759847 0.850627605 0.851690808 0.855319676 0.863644402 0.869275153 0.880895740 0.896183240 0.899448841 0.905188169 0.907017822 0.920307779 0.936367560 0.946383867 0.966433059 0.972503888 0.975983484 1.032254000 1.573638389 1.686280587</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63149629" y3="-3.21663833" z3="11.50325861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55964318" y3="-2.15752232" z3="11.20785958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95361933" y3="-3.37727686" z3="12.36135695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66668886" y3="-3.39741652" z3="11.8507798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27184188" y3="-4.12700702" z3="10.33342725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32242841" y3="-5.18706534" z3="10.6525963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23794483" y3="-3.93663035" z3="10.00158838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17896504" y3="-3.95699155" z3="9.11423673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2281928" y3="-4.17151575" z3="9.39667576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86552977" y3="-4.67662304" z3="8.33774416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11484542" y3="-2.32943101" z3="7.73250149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25989422" y3="-0.53143111" z3="6.19255922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65021892" y3="-1.15791692" z3="6.23565733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0712866" y3="0.49948525" z3="6.43722446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7995423" y3="-0.54456485" z3="4.75134147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0542339" y3="-0.06934213" z3="4.08161072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71104636" y3="0.0866393" z3="4.69878331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14077283" y3="-1.94444034" z3="4.2420871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81584381" y3="-2.41884381" z3="4.97583227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22325086" y3="-2.56405777" z3="4.24004634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79537005" y3="-1.99007386" z3="2.85830361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73706871" y3="-1.40748124" z3="2.88303735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08800617" y3="-3.03364567" z3="2.63381766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9159741" y3="-1.47037113" z3="1.72058128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04490077" y3="-2.0165613" z3="1.68688737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.4090248" y3="-1.59247451" z3="0.73852604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68177156" y3="-0.39897987" z3="1.84608881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21896565" y3="-3.16257737" z3="7.57285075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20934677" y3="-1.01849423" z3="7.2419011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18846568" y3="-0.53157928" z3="7.31818298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18439841" y3="-2.65738863" z3="8.59116686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54284806" y3="2.90311057" z3="9.92199676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08622322" y3="3.79598986" z3="9.56011084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5024497" y3="2.94935805" z3="9.56449399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53217434" y3="2.94186749" z3="11.0281788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19588486" y3="1.6129658" z3="9.42651036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24810011" y3="1.57920236" z3="9.76865543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22469615" y3="1.61723469" z3="8.32239187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48346176" y3="0.3388785" z3="9.88067066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13190522" y3="-0.54272924" z3="9.75745237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24961716" y3="0.41419608" z3="10.9661742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16561644" y3="0.06334945" z3="9.16248298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54073769" y3="0.95327409" z3="8.70251175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27164327" y3="-0.93909285" z3="9.39223182">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6315,-3.2166,11.5033;-1.5596,-2.1575,11.2079;-.9536,-3.3773,12.3614;-2.6667,-3.3974,11.8508;-1.2718,-4.127,10.3334;-1.3224,-5.1871,10.6526;-.2379,-3.9366,10.0016;-2.179,-3.957,9.1142;-3.2282,-4.1715,9.3967;-1.8655,-4.6766,8.3377;-1.1148,-2.3294,7.7325;-.2599,-.5314,6.1926;.6502,-1.1579,6.2357;.0713,.4995,6.4372;-.7995,-.5446,4.7513;-.0542,-.0693,4.0816;-1.711,.0866,4.6988;-1.1408,-1.9444,4.2421;-1.8158,-2.4188,4.9758;-.2233,-2.5641,4.24;-1.7954,-1.9901,2.8583;-2.7371,-1.4075,2.883;-2.088,-3.0336,2.6338;-.916,-1.4704,1.7206;.0449,-2.0166,1.6869;-1.409,-1.5925,.7385;-.6818,-.399,1.8461;-.219,-3.1626,7.5729;-1.2093,-1.0185,7.2419;-2.1885,-.5316,7.3182;-2.1844,-2.6574,8.5912;-1.5428,2.9031,9.922;-2.0862,3.796,9.5601;-.5024,2.9494,9.5645;-1.5322,2.9419,11.0282;-2.1959,1.613,9.4265;-3.2481,1.5792,9.7687;-2.2247,1.6172,8.3224;-1.4835,.3389,9.8807;-2.1319,-.5427,9.7575;-1.2496,.4142,10.9662;-.1656,.0633,9.1625;.5407,.9533,8.7025;.2716,-.9391,9.3922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642541392</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">0.000197416873 0.000054824913 0.006579440884 0.001775653659</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002279440417 0.001519626945</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.024508170 0.000036118 0.000085486 0.000142642 0.000263721 0.000622119 0.001275250 0.001623421 0.002823590 0.003418176 0.004038656 0.005215834 0.005658883 0.006852924 0.007717147 0.008734744 0.009680462 0.010366093 0.011909860 0.013333633 0.014940428 0.016583344 0.022202458 0.023752882 0.027710319 0.028698506 0.032422681 0.032806180 0.034402817 0.034825750 0.036812041 0.037740318 0.046377205 0.047270650 0.047899288 0.051200941 0.052350992 0.053294218 0.054753479 0.058667474 0.059054356 0.062927519 0.066447336 0.067518264 0.070274892 0.073678812 0.074419925 0.076198600 0.076573285 0.078774125 0.082649637 0.083627710 0.086158287 0.089463649 0.095082281 0.096119851 0.100183491 0.107199894 0.109266318 0.112553363 0.114125874 0.122551247 0.128082286 0.134479174 0.136010682 0.138445781 0.142785489 0.144897238 0.155956141 0.162324832 0.167413532 0.170766588 0.174962674 0.185809987 0.189353459 0.196458608 0.207096964 0.210065773 0.216681320 0.223610678 0.234056516 0.249104351 0.254481024 0.272497998 0.284890429 0.301218249 0.309227956 0.354414665 0.413445040 0.424809347 0.466003385 0.489109929 0.547746889 0.553265652 0.598251644 0.637705726 0.680633621 0.700261864 0.744537497 0.749061815 0.767630350 0.774048376 0.781464257 0.789467026 0.804044328 0.816441843 0.835779792 0.850665248 0.851716193 0.855321590 0.863652456 0.869287482 0.880934497 0.896193950 0.899450352 0.905201367 0.907049488 0.920312576 0.936376114 0.946413046 0.966448735 0.972529949 0.975981043 1.032254408 1.573640546 1.686299291</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63238969" y3="-3.21853114" z3="11.50164939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55968177" y3="-2.15934295" z3="11.20673672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95522197" y3="-3.38009773" z3="12.35999949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66786042" y3="-3.3988126" z3="11.84844196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27282739" y3="-4.12859193" z3="10.33148452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32435847" y3="-5.18869511" z3="10.65030753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23881301" y3="-3.93861616" z3="10.00010644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17929225" y3="-3.95743967" z3="9.11215646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22861058" y3="-4.17191337" z3="9.39402355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86589616" y3="-4.67633067" z3="8.33495611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11390343" y3="-2.32893701" z3="7.73291517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25793274" y3="-0.53066022" z3="6.19398269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65237562" y3="-1.15681827" z3="6.2373129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07292967" y3="0.50042393" z3="6.43802103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0528314" y3="-0.07001115" z3="4.08272401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70951901" y3="0.08624362" z3="4.70011999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13918587" y3="-1.94506306" z3="4.24447314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81326254" y3="-2.41961862" z3="4.97897689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22142228" y3="-2.56429519" z3="4.24159083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79542624" y3="-1.99126364" z3="2.86146981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73808621" y3="-1.41030251" z3="2.88767932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91836739" y3="-1.46934541" z3="1.72289469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04340737" y3="-2.01384586" z3="1.68754625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.41244052" y3="-1.59147161" z3="0.74129321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68580198" y3="-0.39758428" z3="1.84904355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21828031" y3="-3.16211504" z3="7.57278224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20713815" y3="-1.01704802" z3="7.24395674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18674562" y3="-0.53060768" z3="7.31874477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18416006" y3="-2.65754249" z3="8.58995513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54266215" y3="2.90418576" z3="9.91834553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08738752" y3="3.79653862" z3="9.5571285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50332572" y3="2.95027675" z3="9.55791455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52891529" y3="2.94410691" z3="11.02455757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19672237" y3="1.61329752" z3="9.42612766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24820865" y3="1.58005266" z3="9.77063551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22793408" y3="1.61612227" z3="8.32194555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48345657" y3="0.33970865" z3="9.8804318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13205756" y3="-0.54199893" z3="9.75877676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24856049" y3="0.41607922" z3="10.96568909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16610093" y3="0.0636479" z3="9.1611893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.54039845" y3="0.95381628" z3="8.70153229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27181437" y3="-0.93807231" z3="9.39290789">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6324,-3.2185,11.5016;-1.5597,-2.1593,11.2067;-.9552,-3.3801,12.36;-2.6679,-3.3988,11.8484;-1.2728,-4.1286,10.3315;-1.3244,-5.1887,10.6503;-.2388,-3.9386,10.0001;-2.1793,-3.9574,9.1122;-3.2286,-4.1719,9.394;-1.8659,-4.6763,8.335;-1.1139,-2.3289,7.7329;-.2579,-.5307,6.194;.6524,-1.1568,6.2373;.0729,.5004,6.438;-.798,-.5449,4.7529;-.0528,-.07,4.0827;-1.7095,.0862,4.7001;-1.1392,-1.9451,4.2445;-1.8133,-2.4196,4.979;-.2214,-2.5643,4.2416;-1.7954,-1.9913,2.8615;-2.7381,-1.4103,2.8877;-2.0865,-3.0353,2.6369;-.9184,-1.4693,1.7229;.0434,-2.0138,1.6875;-1.4124,-1.5915,.7413;-.6858,-.3976,1.849;-.2183,-3.1621,7.5728;-1.2071,-1.017,7.244;-2.1867,-.5306,7.3187;-2.1842,-2.6575,8.59;-1.5427,2.9042,9.9183;-2.0874,3.7965,9.5571;-.5033,2.9503,9.5579;-1.5289,2.9441,11.0246;-2.1967,1.6133,9.4261;-3.2482,1.5801,9.7706;-2.2279,1.6161,8.3219;-1.4835,.3397,9.8804;-2.1321,-.542,9.7588;-1.2486,.4161,10.9657;-.1661,.0636,9.1612;.5404,.9538,8.7015;.2718,-.9381,9.3929;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642557314</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">0.000146735393 0.000040765341 0.005907081146 0.001950266052</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003066744766 0.002044496511</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.024081657 0.000028534 0.000077552 0.000132332 0.000268931 0.000621686 0.001265731 0.001598719 0.002825276 0.003425670 0.004055569 0.005190319 0.005649545 0.006849814 0.007703453 0.008733172 0.009656385 0.010371909 0.011893755 0.013337711 0.014941063 0.016591524 0.022204373 0.023730613 0.027718999 0.028713666 0.032421332 0.032837112 0.034405833 0.034825228 0.036810166 0.037746162 0.046384214 0.047276575 0.047900709 0.051202916 0.052351209 0.053295250 0.054753322 0.058669562 0.059048566 0.062927001 0.066449634 0.067523918 0.070276343 0.073679575 0.074421576 0.076204682 0.076573199 0.078771824 0.082646347 0.083642980 0.086159640 0.089463281 0.095072789 0.096132731 0.100185125 0.107201163 0.109265361 0.112558616 0.114128643 0.122551301 0.128097178 0.134484342 0.136012363 0.138447197 0.142788529 0.144896495 0.155957405 0.162325431 0.167414634 0.170777002 0.174973379 0.185814606 0.189354137 0.196457738 0.207109301 0.210067786 0.216681849 0.223613373 0.234057285 0.249119839 0.254478592 0.272503987 0.284892620 0.301219690 0.309231448 0.354418990 0.413444157 0.424835686 0.466045503 0.489128607 0.547792930 0.553274411 0.598252065 0.637706108 0.680650776 0.700264448 0.744539576 0.749062124 0.767645148 0.774050355 0.781465087 0.789473214 0.804047024 0.816477116 0.835796901 0.850683328 0.851748678 0.855324337 0.863657502 0.869285639 0.880960292 0.896194430 0.899452505 0.905210831 0.907081452 0.920314946 0.936374695 0.946443359 0.966451116 0.972554019 0.975980904 1.032256620 1.573641690 1.686303392</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">140</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63063117" y3="-3.21999725" z3="11.50043617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55741343" y3="-2.16058427" z3="11.20647434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95269243" y3="-3.3828109" z3="12.35802852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6659379" y3="-3.40001796" z3="11.8479765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27257921" y3="-4.12929758" z3="10.32920355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32447479" y3="-5.18969625" z3="10.64700166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23862355" y3="-3.9397367" z3="9.99716944">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18008181" y3="-3.95655335" z3="9.1107682">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22939148" y3="-4.17039596" z3="9.39327426">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.8678662" y3="-4.67512827" z3="8.33280044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a11" x3="-1.11484815" y3="-2.32723159" z3="7.73239878">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80043677" y3="-0.54370051" z3="4.75358126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05591442" y3="-0.06904731" z3="4.08262897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71225813" y3="0.08700779" z3="4.70090084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14134942" y3="-1.94434479" z3="4.24620248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81713283" y3="-2.41781316" z3="4.9799549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22385634" y3="-2.56400155" z3="4.24592655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79478165" y3="-1.99196822" z3="2.86187833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73674732" y3="-1.4097084" z3="2.88507828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08682453" y3="-3.03596634" z3="2.63848552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04680133" y3="-2.01886739" z3="1.69213432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40653344" y3="-1.59727016" z3="0.74186541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68119359" y3="-0.4016585" z3="1.84829113">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2198627" y3="-3.1606054" z3="7.57046807">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20745728" y3="-1.0143415" z3="7.24533777">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18729097" y3="-0.52853861" z3="7.32011468">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18453133" y3="-2.65605038" z3="8.58976948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54210045" y3="2.9041995" z3="9.91916161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08756768" y3="3.79670447" z3="9.55937728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50344673" y3="2.95019447" z3="9.55659329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52595182" y3="2.9436295" z3="11.02529398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19722323" y3="1.61353524" z3="9.42779586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24805909" y3="1.58028757" z3="9.77429877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23064211" y3="1.61678448" z3="8.32376934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48312449" y3="0.33975885" z3="9.88051246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13212504" y3="-0.54181751" z3="9.76001199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24615757" y3="0.4161129" z3="10.96528839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16711929" y3="0.06379608" z3="9.15865897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53924512" y3="0.95457665" z3="8.69931015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27157758" y3="-0.93753949" z3="9.39105371">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6306,-3.22,11.5004;-1.5574,-2.1606,11.2065;-.9527,-3.3828,12.358;-2.6659,-3.4,11.848;-1.2726,-4.1293,10.3292;-1.3245,-5.1897,10.647;-.2386,-3.9397,9.9972;-2.1801,-3.9566,9.1108;-3.2294,-4.1704,9.3933;-1.8679,-4.6751,8.3328;-1.1148,-2.3272,7.7324;-.2594,-.5283,6.1942;.6512,-1.1539,6.2372;.071,.503,6.4376;-.8004,-.5437,4.7536;-.0559,-.069,4.0826;-1.7123,.087,4.7009;-1.1413,-1.9443,4.2462;-1.8171,-2.4178,4.98;-.2239,-2.564,4.2459;-1.7948,-1.992,2.8619;-2.7367,-1.4097,2.8851;-2.0868,-3.036,2.6385;-.9145,-1.4733,1.7242;.0468,-2.0189,1.6921;-1.4065,-1.5973,.7419;-.6812,-.4017,1.8483;-.2199,-3.1606,7.5705;-1.2075,-1.0143,7.2453;-2.1873,-.5285,7.3201;-2.1845,-2.6561,8.5898;-1.5421,2.9042,9.9192;-2.0876,3.7967,9.5594;-.5034,2.9502,9.5566;-1.526,2.9436,11.0253;-2.1972,1.6135,9.4278;-3.2481,1.5803,9.7743;-2.2306,1.6168,8.3238;-1.4831,.3398,9.8805;-2.1321,-.5418,9.76;-1.2462,.4161,10.9653;-.1671,.0638,9.1587;.5392,.9546,8.6993;.2716,-.9375,9.3911;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642646797</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">0.000155092845 0.000044349872 0.011492504663 0.002806865259</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002901487821 0.001934325214</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.023756978 -0.000016246 0.000105691 0.000144162 0.000294072 0.000654271 0.001266247 0.001603395 0.002823983 0.003432983 0.004055663 0.005173934 0.005639602 0.006840442 0.007665698 0.008733525 0.009643930 0.010373793 0.011856821 0.013331131 0.014941963 0.016596457 0.022204077 0.023721915 0.027718858 0.028723672 0.032415373 0.032856222 0.034404415 0.034825325 0.036809201 0.037753270 0.046392742 0.047285208 0.047901557 0.051205184 0.052352286 0.053294616 0.054751097 0.058670536 0.059030189 0.062927279 0.066450044 0.067525156 0.070280085 0.073679606 0.074419655 0.076210850 0.076567435 0.078767347 0.082642532 0.083658140 0.086159835 0.089463269 0.095066845 0.096134769 0.100186725 0.107202004 0.109261352 0.112563990 0.114131410 0.122550190 0.128101111 0.134489299 0.136015998 0.138447430 0.142792514 0.144896334 0.155956644 0.162326383 0.167415906 0.170780717 0.174985723 0.185817228 0.189354582 0.196454378 0.207108928 0.210072290 0.216680727 0.223614779 0.234056422 0.249126460 0.254473470 0.272518332 0.284885421 0.301223087 0.309232237 0.354429815 0.413442520 0.424848787 0.466067494 0.489124159 0.547810450 0.553282849 0.598253441 0.637710473 0.680650541 0.700265497 0.744541228 0.749062185 0.767647748 0.774054104 0.781465715 0.789478919 0.804052204 0.816509974 0.835807446 0.850706685 0.851772525 0.855322640 0.863661777 0.869282812 0.880978066 0.896194246 0.899454026 0.905213853 0.907109667 0.920317558 0.936381287 0.946462464 0.966451408 0.972572906 0.975981328 1.032256394 1.573642570 1.686306864</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">141</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6279378" y3="-3.22167983" z3="11.49794553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55427583" y3="-2.1619212" z3="11.20535731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94916436" y3="-3.3862273" z3="12.35440578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66291552" y3="-3.40152362" z3="11.84641395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27184892" y3="-4.12965513" z3="10.32509533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32367574" y3="-5.19036667" z3="10.64178824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23838298" y3="-3.94000895" z3="9.99177796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18084035" y3="-3.95530581" z3="9.10817091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22980256" y3="-4.16903777" z3="9.39185956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87006783" y3="-4.67307413" z3="8.32885534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11606459" y3="-2.32475775" z3="7.73122117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26070203" y3="-0.52499963" z3="6.19416487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65050725" y3="-1.14989982" z3="6.23757774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.06900775" y3="0.50675944" z3="6.43678076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80194987" y3="-0.54225233" z3="4.75360294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05676638" y3="-0.06946397" z3="4.08191816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71310818" y3="0.08937768" z3="4.6996957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14451889" y3="-1.94338331" z3="4.24852953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82292334" y3="-2.41374626" z3="4.98171335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22840951" y3="-2.5649907" z3="4.25198081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79488817" y3="-1.99291904" z3="2.86287458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73494418" y3="-1.40748132" z3="2.88206789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08982742" y3="-3.03658882" z3="2.64194535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91031131" y3="-1.48069552" z3="1.7258007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04871644" y3="-2.03035989" z3="1.69723132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40075523" y3="-1.60477685" z3="0.74264097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6727306" y3="-0.4096054" z3="1.84795543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22150126" y3="-3.15815269" z3="7.56749716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20790359" y3="-1.01079284" z3="7.24631981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18797252" y3="-0.52514792" z3="7.32100163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18541102" y3="-2.65440357" z3="8.58828077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54250937" y3="2.90438819" z3="9.92196071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08856065" y3="3.79708398" z3="9.56362729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50440988" y3="2.95070396" z3="9.55806409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5249365" y3="2.94302787" z3="11.0281383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19801875" y3="1.61395188" z3="9.4305081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2484447" y3="1.58025832" z3="9.77816359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23264888" y3="1.61808034" z3="8.3264274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48299218" y3="0.34012097" z3="9.88122446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13214387" y3="-0.54144639" z3="9.76155116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24402286" y3="0.41599492" z3="10.96563698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1679803" y3="0.06456166" z3="9.15692356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53804488" y3="0.95604003" z3="8.69811498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27162984" y3="-0.93629751" z3="9.38956169">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6279,-3.2217,11.4979;-1.5543,-2.1619,11.2054;-.9492,-3.3862,12.3544;-2.6629,-3.4015,11.8464;-1.2718,-4.1297,10.3251;-1.3237,-5.1904,10.6418;-.2384,-3.94,9.9918;-2.1808,-3.9553,9.1082;-3.2298,-4.169,9.3919;-1.8701,-4.6731,8.3289;-1.1161,-2.3248,7.7312;-.2607,-.525,6.1942;.6505,-1.1499,6.2376;.069,.5068,6.4368;-.8019,-.5423,4.7536;-.0568,-.0695,4.0819;-1.7131,.0894,4.6997;-1.1445,-1.9434,4.2485;-1.8229,-2.4137,4.9817;-.2284,-2.565,4.252;-1.7949,-1.9929,2.8629;-2.7349,-1.4075,2.8821;-2.0898,-3.0366,2.6419;-.9103,-1.4807,1.7258;.0487,-2.0304,1.6972;-1.4008,-1.6048,.7426;-.6727,-.4096,1.848;-.2215,-3.1582,7.5675;-1.2079,-1.0108,7.2463;-2.188,-.5251,7.321;-2.1854,-2.6544,8.5883;-1.5425,2.9044,9.922;-2.0886,3.7971,9.5636;-.5044,2.9507,9.5581;-1.5249,2.943,11.0281;-2.198,1.614,9.4305;-3.2484,1.5803,9.7782;-2.2326,1.6181,8.3264;-1.483,.3401,9.8812;-2.1321,-.5414,9.7616;-1.244,.416,10.9656;-.168,.0646,9.1569;.538,.956,8.6981;.2716,-.9363,9.3896;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642622365</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">0.000147072514 0.000042611219 0.012732538860 0.003943556291</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003059715163 0.002039810109</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.022328275 -0.000057101 0.000077888 0.000132548 0.000282501 0.000634929 0.001253346 0.001608094 0.002821676 0.003442811 0.004031896 0.005072901 0.005615591 0.006818761 0.007586713 0.008696031 0.009610961 0.010392963 0.011770477 0.013326265 0.014939258 0.016601034 0.022207194 0.023664362 0.027720815 0.028730546 0.032402796 0.032897547 0.034413860 0.034828784 0.036808726 0.037762805 0.046405291 0.047304015 0.047902633 0.051208973 0.052352481 0.053290071 0.054744603 0.058681888 0.058987915 0.062931367 0.066453534 0.067527922 0.070279317 0.073678403 0.074421477 0.076211653 0.076560425 0.078758680 0.082644982 0.083653410 0.086141626 0.089460700 0.095041708 0.096139880 0.100188671 0.107202617 0.109258705 0.112570622 0.114132002 0.122552938 0.128113038 0.134490842 0.136021438 0.138451920 0.142792755 0.144899026 0.155956213 0.162327067 0.167414618 0.170800274 0.174998955 0.185820638 0.189353280 0.196458867 0.207122680 0.210055979 0.216681965 0.223615391 0.234043873 0.249143742 0.254465671 0.272522902 0.284851606 0.301217089 0.309247513 0.354405999 0.413440455 0.424880228 0.466115346 0.489083690 0.547854809 0.553291676 0.598252724 0.637701834 0.680641821 0.700268368 0.744544153 0.749062979 0.767668159 0.774054808 0.781465656 0.789485542 0.804054637 0.816542374 0.835818537 0.850738085 0.851792479 0.855313929 0.863666949 0.869278009 0.881008788 0.896194367 0.899455333 0.905222923 0.907128239 0.920320729 0.936397885 0.946476513 0.966455486 0.972578335 0.975981813 1.032258885 1.573644872 1.686335291</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">142</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62424369" y3="-3.22565612" z3="11.49521422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54800275" y3="-2.16548407" z3="11.20475746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94431321" y3="-3.39388202" z3="12.35010667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65914766" y3="-3.40380036" z3="11.84494196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27227931" y3="-4.13240846" z3="10.32011125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32621723" y3="-5.19366311" z3="10.63473773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23871353" y3="-3.94476205" z3="9.98546333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18315209" y3="-3.95379064" z3="9.10515075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23231227" y3="-4.16478308" z3="9.3902542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87603298" y3="-4.67130829" z3="8.32418201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.116114" y3="-2.32221914" z3="7.73148191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25932864" y3="-0.52183026" z3="6.19640526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65167168" y3="-1.1469601" z3="6.23843302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07106286" y3="0.50981691" z3="6.43767781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80385897" y3="-0.54072664" z3="4.75748615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06004519" y3="-0.06916375" z3="4.08373446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71476724" y3="0.09125304" z3="4.70479554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14790728" y3="-1.94208896" z3="4.25420257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82931326" y3="-2.41021749" z3="4.98624411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23295829" y3="-2.56540806" z3="4.26119487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79455512" y3="-1.99265427" z3="2.86669447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73342531" y3="-1.40512436" z3="2.88213665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09118525" y3="-3.03612047" z3="2.64673712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90545713" y3="-1.48453237" z3="1.73098741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05318381" y3="-2.0352459" z3="1.70681643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39289594" y3="-1.61111359" z3="0.74688123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66711437" y3="-0.41353779" z3="1.85064675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22389797" y3="-3.1568213" z3="7.56382013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.2041063" y3="-1.00503585" z3="7.2519683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18508648" y3="-0.52106785" z3="7.32402745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18530472" y3="-2.65164309" z3="8.58759477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54287488" y3="2.90457905" z3="9.91700269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09247957" y3="3.79663368" z3="9.56208793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50736034" y3="2.95089488" z3="9.54533155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51691174" y3="2.94384931" z3="11.02305623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20114181" y3="1.61327447" z3="9.43142078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24949354" y3="1.57993111" z3="9.78563013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24274761" y3="1.61614871" z3="8.32762148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48302709" y3="0.34010662" z3="9.8798631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13291169" y3="-0.54158377" z3="9.76479235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2387431" y3="0.4179501" z3="10.9629722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17113008" y3="0.06431898" z3="9.14924121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53475907" y3="0.95761236" z3="8.69143675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2715184" y3="-0.93434868" z3="9.38703046">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6242,-3.2257,11.4952;-1.548,-2.1655,11.2048;-.9443,-3.3939,12.3501;-2.6591,-3.4038,11.8449;-1.2723,-4.1324,10.3201;-1.3262,-5.1937,10.6347;-.2387,-3.9448,9.9855;-2.1832,-3.9538,9.1052;-3.2323,-4.1648,9.3903;-1.876,-4.6713,8.3242;-1.1161,-2.3222,7.7315;-.2593,-.5218,6.1964;.6517,-1.147,6.2384;.0711,.5098,6.4377;-.8039,-.5407,4.7575;-.06,-.0692,4.0837;-1.7148,.0913,4.7048;-1.1479,-1.9421,4.2542;-1.8293,-2.4102,4.9862;-.233,-2.5654,4.2612;-1.7946,-1.9927,2.8667;-2.7334,-1.4051,2.8821;-2.0912,-3.0361,2.6467;-.9055,-1.4845,1.731;.0532,-2.0352,1.7068;-1.3929,-1.6111,.7469;-.6671,-.4135,1.8506;-.2239,-3.1568,7.5638;-1.2041,-1.005,7.252;-2.1851,-.5211,7.324;-2.1853,-2.6516,8.5876;-1.5429,2.9046,9.917;-2.0925,3.7966,9.5621;-.5074,2.9509,9.5453;-1.5169,2.9438,11.0231;-2.2011,1.6133,9.4314;-3.2495,1.5799,9.7856;-2.2427,1.6161,8.3276;-1.483,.3401,9.8799;-2.1329,-.5416,9.7648;-1.2387,.418,10.963;-.1711,.0643,9.1492;.5348,.9576,8.6914;.2715,-.9343,9.387;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642622055</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">0.000286818880 0.000070179223 0.024582215029 0.005690821632</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001568934376 0.001045956251</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.016119481 -0.000221302 0.000058677 0.000127922 0.000221013 0.000642979 0.001230764 0.001559125 0.002734137 0.003269120 0.004012560 0.004497279 0.005558282 0.006719068 0.007113599 0.008651066 0.009305088 0.010362809 0.011392468 0.013299786 0.014939815 0.016596363 0.022202651 0.023499192 0.027703457 0.028735092 0.032351951 0.032853584 0.034344745 0.034829988 0.036809063 0.037743657 0.046410310 0.047302131 0.047893821 0.051208017 0.052353304 0.053288063 0.054731312 0.058635260 0.058882894 0.062931133 0.066452918 0.067531750 0.070279530 0.073680388 0.074420983 0.076205860 0.076519347 0.078729026 0.082641377 0.083655428 0.086136433 0.089455612 0.094973111 0.096140579 0.100189169 0.107202727 0.109258746 0.112572008 0.114100673 0.122553924 0.128109826 0.134491892 0.136022752 0.138452866 0.142788779 0.144900998 0.155955164 0.162326576 0.167409211 0.170797524 0.174997796 0.185821406 0.189348350 0.196454327 0.207122672 0.210034851 0.216679791 0.223608663 0.234019508 0.249046092 0.254417242 0.272519270 0.284802300 0.301155611 0.309251591 0.354381556 0.413401549 0.424847736 0.466055514 0.488937494 0.547783109 0.553292870 0.598251771 0.637693392 0.680534053 0.700269565 0.744544629 0.749063577 0.767635677 0.774057358 0.781465621 0.789487737 0.804057161 0.816547001 0.835818939 0.850749270 0.851792789 0.855310337 0.863669992 0.869276766 0.880993705 0.896193332 0.899455189 0.905219219 0.907128302 0.920322617 0.936379183 0.946482308 0.966456604 0.972580923 0.975980572 1.032259596 1.573645737 1.686344966</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">143</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62325929" y3="-3.23061666" z3="11.49274493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54466377" y3="-2.16987157" z3="11.20502821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94340396" y3="-3.40276211" z3="12.34654041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6581912" y3="-3.40801476" z3="11.84220306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27371923" y3="-4.13536711" z3="10.31536821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32983071" y3="-5.19708417" z3="10.62776183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23993466" y3="-3.94905323" z3="9.98058546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18504075" y3="-3.95285177" z3="9.10171708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23431883" y3="-4.16071597" z3="9.38766562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88173744" y3="-4.67007537" z3="8.31889039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11320778" y3="-2.32094889" z3="7.73326422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25120141" y3="-0.52054155" z3="6.2013287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65810739" y3="-1.14849886" z3="6.24133865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08282103" y3="0.51006747" z3="6.44210729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80029204" y3="-0.53903435" z3="4.76397078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05654442" y3="-0.06922909" z3="4.08835682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70982708" y3="0.09523452" z3="4.71295989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14887302" y3="-1.93974597" z3="4.26128862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83138531" y3="-2.40569067" z3="4.99346839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23591283" y3="-2.56587449" z3="4.26832526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79622996" y3="-1.98947706" z3="2.87420779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73301015" y3="-1.39868818" z3="2.8892378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09639953" y3="-3.03208159" z3="2.65577177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90606088" y3="-1.48587645" z3="1.73781188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04987541" y3="-2.04106913" z3="1.71345842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39481873" y3="-1.61026683" z3="0.75383842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66278563" y3="-0.41572389" z3="1.85692705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22452664" y3="-3.15740977" z3="7.56094722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19334572" y3="-0.99824495" z3="7.26221052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17619121" y3="-0.51641473" z3="7.32754042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1838266" y3="-2.65016016" z3="8.5850931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54592944" y3="2.90434935" z3="9.90543702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10230226" y3="3.79446069" z3="9.55582416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51516855" y3="2.95140921" z3="9.52074934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50613041" y3="2.9458362" z3="11.01114837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20728412" y3="1.61054901" z3="9.43061782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25230767" y3="1.57724506" z3="9.79499688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25952086" y3="1.61032504" z3="8.32701046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48352718" y3="0.33974496" z3="9.87630376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13385508" y3="-0.54266725" z3="9.76928767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23136232" y3="0.42158585" z3="10.95737974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17581114" y3="0.06308668" z3="9.13619891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5291221" y3="0.95987399" z3="8.6800842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27345011" y3="-0.93032412" z3="9.38537632">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6233,-3.2306,11.4927;-1.5447,-2.1699,11.205;-.9434,-3.4028,12.3465;-2.6582,-3.408,11.8422;-1.2737,-4.1354,10.3154;-1.3298,-5.1971,10.6278;-.2399,-3.9491,9.9806;-2.185,-3.9529,9.1017;-3.2343,-4.1607,9.3877;-1.8817,-4.6701,8.3189;-1.1132,-2.3209,7.7333;-.2512,-.5205,6.2013;.6581,-1.1485,6.2413;.0828,.5101,6.4421;-.8003,-.539,4.764;-.0565,-.0692,4.0884;-1.7098,.0952,4.713;-1.1489,-1.9397,4.2613;-1.8314,-2.4057,4.9935;-.2359,-2.5659,4.2683;-1.7962,-1.9895,2.8742;-2.733,-1.3987,2.8892;-2.0964,-3.0321,2.6558;-.9061,-1.4859,1.7378;.0499,-2.0411,1.7135;-1.3948,-1.6103,.7538;-.6628,-.4157,1.8569;-.2245,-3.1574,7.5609;-1.1933,-.9982,7.2622;-2.1762,-.5164,7.3275;-2.1838,-2.6502,8.5851;-1.5459,2.9043,9.9054;-2.1023,3.7945,9.5558;-.5152,2.9514,9.5207;-1.5061,2.9458,11.0111;-2.2073,1.6105,9.4306;-3.2523,1.5772,9.795;-2.2595,1.6103,8.327;-1.4835,.3397,9.8763;-2.1339,-.5427,9.7693;-1.2314,.4216,10.9574;-.1758,.0631,9.1362;.5291,.9599,8.6801;.2735,-.9303,9.3854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605648266240</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">0.000416792677 0.000116490867 0.039686484502 0.008205231552</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.015926746 -0.000640413 0.000105154 0.000129382 0.000278182 0.000720884 0.001230210 0.001533049 0.002706201 0.003242412 0.004016700 0.004438485 0.005552157 0.006702659 0.007080421 0.008673474 0.009286804 0.010359533 0.011374166 0.013297370 0.014945043 0.016597351 0.022201766 0.023492288 0.027702008 0.028738058 0.032351378 0.032850124 0.034336996 0.034832911 0.036809630 0.037741303 0.046411336 0.047300157 0.047894759 0.051208878 0.052353204 0.053289864 0.054732076 0.058634139 0.058877981 0.062933522 0.066456084 0.067533130 0.070281622 0.073684823 0.074423454 0.076207166 0.076519125 0.078728689 0.082641176 0.083659319 0.086136954 0.089458699 0.094967185 0.096143220 0.100191417 0.107204272 0.109259917 0.112573177 0.114099073 0.122554871 0.128109937 0.134492195 0.136022874 0.138453177 0.142787791 0.144900922 0.155954372 0.162327206 0.167408960 0.170798171 0.174997133 0.185821530 0.189347618 0.196456787 0.207126208 0.210028971 0.216679826 0.223606946 0.234029476 0.249034892 0.254414785 0.272514166 0.284815623 0.301157175 0.309254519 0.354375583 0.413398342 0.424841089 0.466038122 0.488910580 0.547763029 0.553291394 0.598248924 0.637687308 0.680498686 0.700269367 0.744544772 0.749063722 0.767615767 0.774055372 0.781465550 0.789490574 0.804058793 0.816551254 0.835819029 0.850745668 0.851794805 0.855297019 0.863670840 0.869276926 0.880955581 0.896194011 0.899455573 0.905216944 0.907129044 0.920323172 0.936362817 0.946484936 0.966457119 0.972574975 0.975979921 1.032259202 1.573643503 1.686347721</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">144</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62590779" y3="-3.23916687" z3="11.49520785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54522553" y3="-2.17770735" z3="11.21033098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94667204" y3="-3.4146607" z3="12.3483798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66019284" y3="-3.41732172" z3="11.84340199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27709364" y3="-4.14071769" z3="10.31524263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33615969" y3="-5.20376591" z3="10.62296235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24138934" y3="-3.95685753" z3="9.98261897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18698195" y3="-3.95182745" z3="9.10112913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23724705" y3="-4.15438013" z3="9.38585488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88766404" y3="-4.66975312" z3="8.31681898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10806559" y3="-2.32018401" z3="7.73830387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24054523" y3="-0.52210161" z3="6.20670622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66521305" y3="-1.15519133" z3="6.24191534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79734256" y3="-0.5379624" z3="4.77296216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05666942" y3="-0.0690911" z3="4.0942089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70553172" y3="0.09837962" z3="4.72714328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15063096" y3="-1.93675925" z3="4.26840068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83483022" y3="-2.40233807" z3="4.99951417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23943595" y3="-2.56552078" z3="4.27410625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79791443" y3="-1.98247876" z3="2.88072271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7327483" y3="-1.3886569" z3="2.89612203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10158876" y3="-3.02391593" z3="2.66071099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90576213" y3="-1.48072967" z3="1.74449319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04976474" y3="-2.03673849" z3="1.72077475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39396949" y3="-1.60614969" z3="0.76065928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66157839" y3="-0.41090548" z3="1.86236691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22406444" y3="-3.15896449" z3="7.56132217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.17871108" y3="-0.99114009" z3="7.27568814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16446969" y3="-0.51378611" z3="7.33063265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17975056" y3="-2.64750199" z3="8.58647924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54984107" y3="2.90428347" z3="9.88568331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11696104" y3="3.79091973" z3="9.54314257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52649964" y3="2.95261897" z3="9.48106286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.48889819" y3="2.95036313" z3="10.99049516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21494843" y3="1.60561823" z3="9.42923474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25416771" y3="1.57195204" z3="9.8104761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28477367" y3="1.599065" z3="8.32650217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48100234" y3="0.33903364" z3="9.87127153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13126329" y3="-0.54496983" z3="9.77612102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21705362" y3="0.42756572" z3="10.94926476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.18041463" y3="0.06279479" z3="9.11591762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52191302" y3="0.96501019" z3="8.66097452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27874642" y3="-0.92303284" z3="9.37981994">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6259,-3.2392,11.4952;-1.5452,-2.1777,11.2103;-.9467,-3.4147,12.3484;-2.6602,-3.4173,11.8434;-1.2771,-4.1407,10.3152;-1.3362,-5.2038,10.623;-.2414,-3.9569,9.9826;-2.187,-3.9518,9.1011;-3.2372,-4.1544,9.3859;-1.8877,-4.6698,8.3168;-1.1081,-2.3202,7.7383;-.2405,-.5221,6.2067;.6652,-1.1552,6.2419;.1,.5061,6.4472;-.7973,-.538,4.773;-.0567,-.0691,4.0942;-1.7055,.0984,4.7271;-1.1506,-1.9368,4.2684;-1.8348,-2.4023,4.9995;-.2394,-2.5655,4.2741;-1.7979,-1.9825,2.8807;-2.7327,-1.3887,2.8961;-2.1016,-3.0239,2.6607;-.9058,-1.4807,1.7445;.0498,-2.0367,1.7208;-1.394,-1.6061,.7607;-.6616,-.4109,1.8624;-.2241,-3.159,7.5613;-1.1787,-.9911,7.2757;-2.1645,-.5138,7.3306;-2.1798,-2.6475,8.5865;-1.5498,2.9043,9.8857;-2.117,3.7909,9.5431;-.5265,2.9526,9.4811;-1.4889,2.9504,10.9905;-2.2149,1.6056,9.4292;-3.2542,1.572,9.8105;-2.2848,1.5991,8.3265;-1.481,.339,9.8713;-2.1313,-.545,9.7761;-1.2171,.4276,10.9493;-.1804,.0628,9.1159;.5219,.965,8.661;.2787,-.923,9.3798;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605671225461</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">0.001311478710 0.000309917094 0.043083579951 0.008703786853</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.016303300 -0.000334564 0.000107411 0.000128912 0.000294961 0.000719914 0.001236526 0.001537331 0.002707054 0.003247554 0.004017352 0.004441743 0.005551841 0.006725965 0.007081745 0.008674706 0.009296408 0.010361302 0.011375593 0.013294693 0.014952961 0.016610964 0.022202239 0.023492326 0.027702188 0.028737686 0.032352161 0.032859364 0.034338039 0.034835561 0.036808988 0.037742141 0.046417344 0.047301819 0.047900616 0.051209548 0.052353599 0.053290205 0.054732182 0.058633556 0.058879727 0.062936771 0.066456006 0.067536041 0.070283990 0.073694316 0.074423829 0.076207262 0.076520019 0.078731091 0.082640733 0.083668906 0.086133225 0.089458772 0.094973931 0.096148602 0.100191850 0.107203695 0.109261656 0.112572955 0.114108031 0.122556617 0.128111356 0.134492249 0.136022965 0.138453921 0.142787967 0.144905220 0.155954031 0.162327544 0.167409315 0.170799156 0.174997040 0.185822276 0.189348341 0.196458978 0.207131143 0.210028700 0.216680232 0.223610696 0.234038224 0.249043647 0.254419175 0.272510261 0.284856313 0.301154759 0.309256360 0.354374867 0.413408801 0.424848487 0.466059114 0.488932216 0.547780866 0.553297888 0.598250482 0.637689639 0.680528536 0.700270240 0.744545722 0.749064058 0.767620694 0.774055318 0.781465751 0.789494232 0.804062028 0.816559523 0.835825172 0.850751910 0.851796189 0.855303669 0.863671878 0.869277133 0.880975680 0.896194665 0.899457134 0.905217183 0.907129691 0.920323799 0.936363540 0.946487621 0.966457128 0.972574999 0.975980844 1.032260620 1.573642566 1.686373632</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">145</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63214538" y3="-3.25321859" z3="11.49895836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54879635" y3="-2.19074771" z3="11.2177545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95621777" y3="-3.43311354" z3="12.35290122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66619985" y3="-3.43124347" z3="11.84327026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2826315" y3="-4.15042255" z3="10.31610286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34623693" y3="-5.21487977" z3="10.61824478">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24439492" y3="-3.96891854" z3="9.98716632">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18845513" y3="-3.95351534" z3="9.09985737">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2393718" y3="-4.15487226" z3="9.38037608">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88960424" y3="-4.66906954" z3="8.31187358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05301538" y3="-0.06610174" z3="4.09964827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70197324" y3="0.10154931" z3="4.73354626">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14910839" y3="-1.933642" z3="4.27100343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8320288" y3="-2.40026908" z3="5.0024686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23809258" y3="-2.5626484" z3="4.27394609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7986021" y3="-1.97770269" z3="2.88456881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73257083" y3="-1.38262827" z3="2.90157783">
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                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10379307" y3="-3.01856671" z3="2.66507624">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39775259" y3="-1.60123663" z3="0.76387313">
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                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66174689" y3="-0.40740715" z3="1.86496689">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1600061" y3="-0.51356589" z3="7.33287259">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1767538" y3="-2.6471286" z3="8.58981588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55365793" y3="2.9095635" z3="9.86341652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13320468" y3="3.7897234" z3="9.52425259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53890245" y3="2.95917097" z3="9.43797928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.47076446" y3="2.96638744" z3="10.96637368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21997744" y3="1.60240094" z3="9.43243142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25221414" y3="1.56752328" z3="9.83227172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30936261" y3="1.58447758" z3="8.3309589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47277475" y3="0.34354363" z3="9.87331491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11919716" y3="-0.54411065" z3="9.78887043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.19914097" y3="0.43980348" z3="10.94846165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17787845" y3="0.06906054" z3="9.10611389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52057233" y3="0.97484423" z3="8.65027023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2880338" y3="-0.91178759" z3="9.37619269">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605661715222</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">0.002835878056 0.000643137744 0.043628116163 0.008705302702</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.015759614 0.000092046 0.000118990 0.000293431 0.000514004 0.000742887 0.001237429 0.001540828 0.002708716 0.003286988 0.004020617 0.004436308 0.005550302 0.006707359 0.007152583 0.008657077 0.009291028 0.010359200 0.011377554 0.013296394 0.014950563 0.016602370 0.022203505 0.023490071 0.027702119 0.028737199 0.032348929 0.032855980 0.034337211 0.034836257 0.036809526 0.037741752 0.046417765 0.047307863 0.047893664 0.051209277 0.052353808 0.053290650 0.054738159 0.058637726 0.058878611 0.062938099 0.066457082 0.067537139 0.070286498 0.073705563 0.074427396 0.076207587 0.076523899 0.078728535 0.082655225 0.083670906 0.086130353 0.089460422 0.095016315 0.096158441 0.100191930 0.107203616 0.109278220 0.112574965 0.114117036 0.122559302 0.128109940 0.134492535 0.136024653 0.138454191 0.142795528 0.144905457 0.155953055 0.162327003 0.167411402 0.170801121 0.174994641 0.185823716 0.189353026 0.196458852 0.207141675 0.210034983 0.216680182 0.223609092 0.234048790 0.249069309 0.254439808 0.272507878 0.284892739 0.301199896 0.309258102 0.354377135 0.413447077 0.424849200 0.466075848 0.489203673 0.547850787 0.553325376 0.598262048 0.637712556 0.680659373 0.700275106 0.744546627 0.749064484 0.767646213 0.774060452 0.781465856 0.789504020 0.804063518 0.816565712 0.835838146 0.850827768 0.851797794 0.855329453 0.863673631 0.869292086 0.881223875 0.896195302 0.899480699 0.905220030 0.907130835 0.920325687 0.936395538 0.946496827 0.966459209 0.972573704 0.975988477 1.032320941 1.573642559 1.686512034</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">146</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62679869" y3="-3.24130683" z3="11.49736367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54598245" y3="-2.17989738" z3="11.2121044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94847527" y3="-3.41662846" z3="12.35100147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66089443" y3="-3.4188873" z3="11.84492484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27786173" y3="-4.14279789" z3="10.31749094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33765285" y3="-5.20587035" z3="10.62492228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2417612" y3="-3.95938547" z3="9.98517788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18684584" y3="-3.95318141" z3="9.10263497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2369077" y3="-4.15750116" z3="9.38619115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88607338" y3="-4.67017042" z3="8.31749391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10925984" y3="-2.32070389" z3="7.73932872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24385956" y3="-0.52348142" z3="6.20546634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6617803" y3="-1.15688127" z3="6.24205501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09666303" y3="0.50471189" z3="6.44662307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79747517" y3="-0.53791601" z3="4.77008668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05476998" y3="-0.06837319" z3="4.09336743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70556169" y3="0.09854374" z3="4.72255288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14983844" y3="-1.93661243" z3="4.26457605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83322874" y3="-2.40270595" z3="4.99597872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23820905" y3="-2.56474411" z3="4.26967902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79757533" y3="-1.98239871" z3="2.87736682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73265487" y3="-1.38897896" z3="2.89321412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10075602" y3="-3.02389069" z3="2.65753794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.906063" y3="-1.48007273" z3="1.74116184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04947923" y3="-2.03601196" z3="1.71729317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39445375" y3="-1.60490721" z3="0.75717216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66195736" y3="-0.41012873" z3="1.85959579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22320621" y3="-3.15825778" z3="7.56507231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18391971" y3="-0.99447774" z3="7.27188958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16921706" y3="-0.51646442" z3="7.32895095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18042121" y3="-2.6487776" z3="8.58886211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55028305" y3="2.90692431" z3="9.88502041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11757448" y3="3.79212424" z3="9.53982008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52702227" y3="2.95534544" z3="9.48160739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.49066401" y3="2.95605592" z3="10.98928351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.21327549" y3="1.60641303" z3="9.43118548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25222184" y3="1.57214104" z3="9.8120355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28275094" y3="1.59726062" z3="8.32872481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47811403" y3="0.34163992" z3="9.87516735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12608577" y3="-0.54353421" z3="9.77825898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21651531" y3="0.43042438" z3="10.95362544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17613663" y3="0.06657103" z3="9.12299925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52543241" y3="0.96736218" z3="8.66654377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28060756" y3="-0.92118474" z3="9.38096467">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6268,-3.2413,11.4974;-1.546,-2.1799,11.2121;-.9485,-3.4166,12.351;-2.6609,-3.4189,11.8449;-1.2779,-4.1428,10.3175;-1.3377,-5.2059,10.6249;-.2418,-3.9594,9.9852;-2.1868,-3.9532,9.1026;-3.2369,-4.1575,9.3862;-1.8861,-4.6702,8.3175;-1.1093,-2.3207,7.7393;-.2439,-.5235,6.2055;.6618,-1.1569,6.2421;.0967,.5047,6.4466;-.7975,-.5379,4.7701;-.0548,-.0684,4.0934;-1.7056,.0985,4.7226;-1.1498,-1.9366,4.2646;-1.8332,-2.4027,4.996;-.2382,-2.5647,4.2697;-1.7976,-1.9824,2.8774;-2.7327,-1.389,2.8932;-2.1008,-3.0239,2.6575;-.9061,-1.4801,1.7412;.0495,-2.036,1.7173;-1.3945,-1.6049,.7572;-.662,-.4101,1.8596;-.2232,-3.1583,7.5651;-1.1839,-.9945,7.2719;-2.1692,-.5165,7.329;-2.1804,-2.6488,8.5889;-1.5503,2.9069,9.885;-2.1176,3.7921,9.5398;-.527,2.9553,9.4816;-1.4907,2.9561,10.9893;-2.2133,1.6064,9.4312;-3.2522,1.5721,9.812;-2.2828,1.5973,8.3287;-1.4781,.3416,9.8752;-2.1261,-.5435,9.7783;-1.2165,.4304,10.9536;-.1761,.0666,9.123;.5254,.9674,8.6665;.2806,-.9212,9.381;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605651319723</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">0.001650968988 0.000372437007 0.020987134956 0.008703010106</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003036348 -0.000838772 0.000099627 0.000280871 0.000322698 0.000765011 0.001015815 0.001562653 0.002613249 0.002855454 0.004029564 0.004094916 0.005440481 0.006012838 0.007194165 0.008159150 0.009248067 0.010331186 0.011364521 0.013254311 0.014902081 0.016446098 0.022189376 0.023440546 0.027703370 0.028741628 0.032272127 0.032804766 0.034332099 0.034828398 0.036813232 0.037750606 0.046412358 0.047361931 0.047802947 0.051199646 0.052357576 0.053291582 0.054744934 0.058643614 0.058859095 0.062914543 0.066460887 0.067522319 0.070270043 0.073691093 0.074413938 0.076206245 0.076529235 0.078704359 0.082710741 0.083627014 0.086132304 0.089500972 0.095036632 0.096206449 0.100191937 0.107210878 0.109306069 0.112579628 0.114000133 0.122557105 0.128098030 0.134494184 0.136029030 0.138458705 0.142823403 0.144904565 0.155964889 0.162321747 0.167415134 0.170811800 0.174989179 0.185848065 0.189352760 0.196453530 0.207159791 0.210067844 0.216682584 0.223614250 0.234062051 0.249061968 0.254633525 0.272541959 0.284881254 0.301309878 0.309273543 0.354414749 0.413439410 0.424847081 0.466114285 0.490132794 0.548037274 0.553551490 0.598317382 0.637812989 0.681106123 0.700308559 0.744549352 0.749066146 0.767746854 0.774075705 0.781465924 0.789556394 0.804063924 0.816573990 0.835984183 0.850987290 0.851798168 0.855459147 0.863676159 0.869376924 0.882224590 0.896198068 0.899589371 0.905223297 0.907131600 0.920335999 0.936549068 0.946508571 0.966463193 0.972573526 0.976069181 1.032584287 1.573657221 1.687019143</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">147</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63784631" y3="-3.24172206" z3="11.50218189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56032468" y3="-2.18021127" z3="11.21822701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96301643" y3="-3.41704964" z3="12.36146016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67856835" y3="-3.41684832" z3="11.84590146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27921547" y3="-4.14497479" z3="10.32677016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33898843" y3="-5.20621739" z3="10.64091067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24542975" y3="-3.95623302" z3="10.0029287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18006816" y3="-3.96104909" z3="9.10668785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23223143" y3="-4.17012187" z3="9.38460279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86737308" y3="-4.67390116" z3="8.32773483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10656562" y3="-2.32528663" z3="7.74355631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25597173" y3="-0.52425067" z3="6.20430097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65493227" y3="-1.14895672" z3="6.24049082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.0756759" y3="0.50652588" z3="6.44549144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80625588" y3="-0.54075128" z3="4.7673903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0649882" y3="-0.06358485" z3="4.09486336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71885152" y3="0.0890251" z3="4.71902607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14684074" y3="-1.93966512" z3="4.25310423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82633301" y3="-2.41679527" z3="4.98172339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23002609" y3="-2.56025315" z3="4.25306878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7949897" y3="-1.98181553" z3="2.86492998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73285463" y3="-1.3929007" z3="2.88387584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09381923" y3="-3.02372429" z3="2.64008135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9081125" y3="-1.47086961" z3="1.72863208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04726315" y3="-2.0266071" z3="1.6965879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40077136" y3="-1.5894454" z3="0.74582134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66415708" y3="-0.40145033" z3="1.85244408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21621415" y3="-3.16053103" z3="7.57224828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.1913212" y3="-1.00326526" z3="7.27020265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17508631" y3="-0.52430509" z3="7.3402939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17632381" y3="-2.65526652" z3="8.59637265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54704259" y3="2.91189975" z3="9.88394905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11173908" y3="3.79187902" z3="9.52226082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5181451" y3="2.95984505" z3="9.4941414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50417801" y3="2.97187358" z3="10.98924269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20282982" y3="1.60806872" z3="9.43033907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24540971" y3="1.57265866" z3="9.80304571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26365581" y3="1.59495703" z3="8.32697052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.46931124" y3="0.34453643" z3="9.88369863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11723937" y3="-0.54157514" z3="9.79145371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.20938157" y3="0.43855472" z3="10.96075187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16671461" y3="0.06473516" z3="9.13561011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53548206" y3="0.9614206" z3="8.6718394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28647661" y3="-0.92696411" z3="9.38715866">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6378,-3.2417,11.5022;-1.5603,-2.1802,11.2182;-.963,-3.417,12.3615;-2.6786,-3.4168,11.8459;-1.2792,-4.145,10.3268;-1.339,-5.2062,10.6409;-.2454,-3.9562,10.0029;-2.1801,-3.961,9.1067;-3.2322,-4.1701,9.3846;-1.8674,-4.6739,8.3277;-1.1066,-2.3253,7.7436;-.256,-.5243,6.2043;.6549,-1.149,6.2405;.0757,.5065,6.4455;-.8063,-.5408,4.7674;-.065,-.0636,4.0949;-1.7189,.089,4.719;-1.1468,-1.9397,4.2531;-1.8263,-2.4168,4.9817;-.23,-2.5603,4.2531;-1.795,-1.9818,2.8649;-2.7329,-1.3929,2.8839;-2.0938,-3.0237,2.6401;-.9081,-1.4709,1.7286;.0473,-2.0266,1.6966;-1.4008,-1.5894,.7458;-.6642,-.4015,1.8524;-.2162,-3.1605,7.5722;-1.1913,-1.0033,7.2702;-2.1751,-.5243,7.3403;-2.1763,-2.6553,8.5964;-1.547,2.9119,9.8839;-2.1117,3.7919,9.5223;-.5181,2.9598,9.4941;-1.5042,2.9719,10.9892;-2.2028,1.6081,9.4303;-3.2454,1.5727,9.803;-2.2637,1.595,8.327;-1.4693,.3445,9.8837;-2.1172,-.5416,9.7915;-1.2094,.4386,10.9608;-.1667,.0647,9.1356;.5355,.9614,8.6718;.2865,-.927,9.3872;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605593565406</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">0.004813593048 0.000997253203 0.027111028692 0.008702670401</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006186094 -0.000131893 0.000099532 0.000297180 0.000491938 0.000692978 0.001264754 0.001551276 0.002714303 0.003359527 0.004032752 0.004541577 0.005574992 0.006870631 0.007509943 0.008460411 0.009249405 0.010389464 0.011381413 0.013283402 0.014968852 0.016603362 0.022232219 0.023438900 0.027705372 0.028745237 0.032286400 0.032807608 0.034334282 0.034831440 0.036819774 0.037750563 0.046415796 0.047366846 0.047925831 0.051200408 0.052359489 0.053300005 0.054755809 0.058648212 0.058863127 0.062919692 0.066458945 0.067542575 0.070284243 0.073703253 0.074470779 0.076223745 0.076634814 0.078765931 0.082835366 0.083679154 0.086139630 0.089500051 0.095288342 0.096339548 0.100192884 0.107213914 0.109461369 0.112589570 0.114201612 0.122561999 0.128114686 0.134495102 0.136031037 0.138464264 0.142825985 0.144904718 0.155969997 0.162334177 0.167417349 0.170812116 0.174999722 0.185854910 0.189354200 0.196457399 0.207162402 0.210113123 0.216693721 0.223616789 0.234067565 0.249159799 0.255000723 0.272550912 0.284873285 0.301411004 0.309296202 0.354473145 0.413464245 0.424847244 0.466260537 0.491148169 0.548353664 0.553887885 0.598368465 0.637909761 0.681695454 0.700319346 0.744551677 0.749067131 0.767778953 0.774075868 0.781467674 0.789725951 0.804063748 0.816575804 0.836166368 0.851036072 0.851801015 0.855540774 0.863677378 0.869513678 0.883349770 0.896205439 0.899771494 0.905223396 0.907146824 0.920371725 0.936630099 0.946507809 0.966493239 0.972607335 0.976148480 1.032868232 1.573658265 1.687434403</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">148</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64894332" y3="-3.2272086" z3="11.50679279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.57595129" y3="-2.1661355" z3="11.21727961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.97572447" y3="-3.39067895" z3="12.36704899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.68440063" y3="-3.415368" z3="11.84594067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27944786" y3="-4.13049849" z3="10.33421385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33089564" y3="-5.19270387" z3="10.64548715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24151543" y3="-3.93896006" z3="10.01082221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17871917" y3="-3.95565498" z3="9.11050413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22955037" y3="-4.16633575" z3="9.3872972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86573029" y3="-4.67435929" z3="8.33178817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10471914" y3="-2.32735162" z3="7.73926307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24524464" y3="-0.52708783" z3="6.20284579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66281085" y3="-1.1571893" z3="6.23598529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.09256833" y3="0.5017605" z3="6.44540843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.803624" y3="-0.54032545" z3="4.76964232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06875943" y3="-0.05877561" z3="4.09302684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71892863" y3="0.08615293" z3="4.72957212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14194935" y3="-1.93969546" z3="4.25729118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81627281" y3="-2.41875991" z3="4.98860179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22276735" y3="-2.55672835" z3="4.25360084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79554251" y3="-1.98322335" z3="2.87290506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7377631" y3="-1.40168321" z3="2.89801648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.08686208" y3="-3.02644771" z3="2.64596634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91564177" y3="-1.46058184" z3="1.73660303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04486541" y3="-2.00717169" z3="1.70042057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40926081" y3="-1.5792897" z3="0.75434888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.68039385" y3="-0.38982646" z3="1.86515202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21652346" y3="-3.16302763" z3="7.56807954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18163769" y3="-1.00199798" z3="7.27051791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16712775" y3="-0.52497162" z3="7.33060468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17689269" y3="-2.65519392" z3="8.58830733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54355414" y3="2.89809349" z3="9.88619318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10631382" y3="3.7849063" z3="9.53713861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5161735" y3="2.94664294" z3="9.49211308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.49398254" y3="2.94476256" z3="10.9912639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20517033" y3="1.59992256" z3="9.42343126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24663206" y3="1.56509399" z3="9.79777026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26758479" y3="1.59490785" z3="8.32047382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47392297" y3="0.33277521" z3="9.86898042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12433264" y3="-0.55074865" z3="9.77244908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.21285433" y3="0.42099156" z3="10.94762113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17191883" y3="0.05583444" z3="9.11692711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52883627" y3="0.95708343" z3="8.65904541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28578684" y3="-0.93155965" z3="9.37563128">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6489,-3.2272,11.5068;-1.576,-2.1661,11.2173;-.9757,-3.3907,12.367;-2.6844,-3.4154,11.8459;-1.2794,-4.1305,10.3342;-1.3309,-5.1927,10.6455;-.2415,-3.939,10.0108;-2.1787,-3.9557,9.1105;-3.2296,-4.1663,9.3873;-1.8657,-4.6744,8.3318;-1.1047,-2.3274,7.7393;-.2452,-.5271,6.2028;.6628,-1.1572,6.236;.0926,.5018,6.4454;-.8036,-.5403,4.7696;-.0688,-.0588,4.093;-1.7189,.0862,4.7296;-1.1419,-1.9397,4.2573;-1.8163,-2.4188,4.9886;-.2228,-2.5567,4.2536;-1.7955,-1.9832,2.8729;-2.7378,-1.4017,2.898;-2.0869,-3.0264,2.646;-.9156,-1.4606,1.7366;.0449,-2.0072,1.7004;-1.4093,-1.5793,.7543;-.6804,-.3898,1.8652;-.2165,-3.163,7.5681;-1.1816,-1.002,7.2705;-2.1671,-.525,7.3306;-2.1769,-2.6552,8.5883;-1.5436,2.8981,9.8862;-2.1063,3.7849,9.5371;-.5162,2.9466,9.4921;-1.494,2.9448,10.9913;-2.2052,1.5999,9.4234;-3.2466,1.5651,9.7978;-2.2676,1.5949,8.3205;-1.4739,.3328,9.869;-2.1243,-.5507,9.7724;-1.2129,.421,10.9476;-.1719,.0558,9.1169;.5288,.9571,8.659;.2858,-.9316,9.3756;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605651176036</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">0.002201003029 0.000418600843 0.028286749445 0.008693629482</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008422402 0.000080833 0.000108911 0.000308060 0.000408713 0.000719835 0.001254235 0.001558727 0.002716187 0.003377876 0.004032365 0.004609578 0.005594889 0.006974618 0.007693715 0.008821648 0.009280401 0.010466507 0.011403153 0.013303951 0.015035716 0.016667837 0.022243079 0.023451727 0.027704352 0.028755787 0.032298465 0.032810849 0.034335905 0.034833224 0.036817108 0.037756595 0.046418574 0.047368708 0.048068642 0.051200295 0.052359971 0.053310501 0.054751638 0.058650971 0.058860927 0.062921161 0.066458657 0.067558770 0.070285202 0.073724221 0.074518237 0.076223092 0.076667955 0.078882086 0.082905041 0.083701325 0.086154936 0.089503720 0.095379308 0.096381669 0.100192825 0.107213396 0.109534115 0.112595077 0.114281275 0.122561887 0.128123269 0.134501199 0.136031955 0.138466726 0.142849861 0.144906253 0.155972689 0.162343344 0.167418732 0.170819069 0.174998993 0.185867190 0.189353099 0.196457584 0.207162518 0.210122700 0.216706500 0.223629443 0.234087306 0.249259957 0.255214144 0.272574153 0.284887718 0.301477380 0.309308265 0.354500475 0.413484917 0.424848439 0.466290181 0.491447011 0.548451990 0.553963039 0.598383858 0.637941276 0.681997216 0.700319516 0.744551574 0.749067266 0.767792374 0.774075902 0.781468601 0.789725789 0.804064559 0.816577726 0.836186455 0.851055970 0.851816300 0.855562815 0.863678036 0.869549363 0.883805955 0.896207308 0.899860892 0.905226484 0.907149075 0.920376064 0.936658963 0.946516014 0.966527777 0.972636044 0.976177538 1.032893815 1.573660534 1.687461413</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">149</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6271824" y3="-3.22671084" z3="11.49789111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54766454" y3="-2.16704173" z3="11.20619772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94944696" y3="-3.3955749" z3="12.35375423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66244666" y3="-3.40278041" z3="11.84556398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27520773" y3="-4.13553548" z3="10.32444218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33182592" y3="-5.19630568" z3="10.63999781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24033758" y3="-3.95073114" z3="9.99119364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18403504" y3="-3.95676214" z3="9.10819259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23334484" y3="-4.16553111" z3="9.39249639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87820421" y3="-4.67542433" z3="8.32725515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11346658" y3="-2.32619558" z3="7.73623779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25472281" y3="-0.52433717" z3="6.20245839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71885565" y3="0.08890417" z3="4.71910697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14519523" y3="-1.94007511" z3="4.25675789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82367924" y3="-2.41444923" z3="4.98731173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22791821" y3="-2.55988819" z3="4.2593182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79353255" y3="-1.98692338" z3="2.86994066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="-0.90742555" y3="-1.47238084" z3="1.73503015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05173823" y3="-2.02175841" z3="1.70634974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39680706" y3="-1.59489631" z3="0.75124914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67009253" y3="-0.40157836" z3="1.85907466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22381079" y3="-3.16169792" z3="7.56540248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19564784" y3="-1.00432473" z3="7.2634409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17900512" y3="-0.52374942" z3="7.32969297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18377842" y3="-2.65521327" z3="8.58882066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54270551" y3="2.90326085" z3="9.89806103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0972236" y3="3.7927182" z3="9.54353013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51040594" y3="2.94838336" z3="9.5163137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5063179" y3="2.94834564" z3="11.00394277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20413514" y3="1.60834073" z3="9.42546292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24974034" y3="1.57618873" z3="9.78863662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25487279" y3="1.6051578" z3="8.32166114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48127357" y3="0.33842699" z3="9.87535333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1323369" y3="-0.54362818" z3="9.7707759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2291079" y3="0.42342838" z3="10.9563225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1744864" y3="0.05917001" z3="9.13513094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53054298" y3="0.95460984" z3="8.6767157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27390096" y3="-0.93446928" z3="9.38503235">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6272,-3.2267,11.4979;-1.5477,-2.167,11.2062;-.9494,-3.3956,12.3538;-2.6624,-3.4028,11.8456;-1.2752,-4.1355,10.3244;-1.3318,-5.1963,10.64;-.2403,-3.9507,9.9912;-2.184,-3.9568,9.1082;-3.2333,-4.1655,9.3925;-1.8782,-4.6754,8.3273;-1.1135,-2.3262,7.7362;-.2547,-.5243,6.2025;.6551,-1.1517,6.2403;.079,.5059,6.4455;-.8053,-.5397,4.7659;-.0657,-.062,4.0915;-1.7189,.0889,4.7191;-1.1452,-1.9401,4.2568;-1.8237,-2.4144,4.9873;-.2279,-2.5599,4.2593;-1.7935,-1.9869,2.8699;-2.7338,-1.4019,2.8888;-2.0877,-3.0302,2.6463;-.9074,-1.4724,1.735;.0517,-2.0218,1.7063;-1.3968,-1.5949,.7512;-.6701,-.4016,1.8591;-.2238,-3.1617,7.5654;-1.1956,-1.0043,7.2634;-2.179,-.5237,7.3297;-2.1838,-2.6552,8.5888;-1.5427,2.9033,9.8981;-2.0972,3.7927,9.5435;-.5104,2.9484,9.5163;-1.5063,2.9483,11.0039;-2.2041,1.6083,9.4255;-3.2497,1.5762,9.7886;-2.2549,1.6052,8.3217;-1.4813,.3384,9.8754;-2.1323,-.5436,9.7708;-1.2291,.4234,10.9563;-.1745,.0592,9.1351;.5305,.9546,8.6767;.2739,-.9345,9.385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605645626512</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">0.000738111658 0.000197803081 0.034346589865 0.008710418362</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005938378 -0.000361720 0.000153251 0.000191252 0.000336018 0.000683722 0.001242154 0.001551872 0.002691708 0.003375068 0.004027423 0.004600805 0.005589373 0.006954610 0.007741177 0.008808007 0.009283732 0.010472747 0.011396788 0.013324457 0.015039600 0.016649151 0.022234722 0.023386011 0.027702712 0.028745570 0.032293816 0.032811086 0.034335435 0.034833664 0.036808170 0.037758750 0.046407979 0.047359330 0.048038724 0.051191025 0.052359862 0.053296142 0.054725576 0.058656477 0.058848042 0.062932904 0.066460184 0.067548239 0.070279397 0.073709071 0.074487448 0.076216777 0.076640384 0.078871990 0.082904585 0.083682033 0.086155205 0.089483010 0.095394518 0.096388624 0.100193288 0.107212340 0.109550663 0.112596252 0.114272086 0.122554378 0.128120326 0.134500434 0.136032226 0.138467289 0.142845688 0.144907258 0.155972688 0.162338699 0.167416019 0.170819322 0.174993344 0.185854959 0.189350647 0.196457302 0.207167725 0.210117095 0.216707271 0.223630119 0.234056500 0.249269925 0.255234999 0.272550640 0.284859678 0.301507653 0.309307659 0.354501492 0.413535592 0.424849606 0.466294887 0.491480739 0.548478075 0.553982552 0.598386186 0.637946262 0.682081613 0.700318279 0.744552005 0.749067556 0.767796599 0.774076124 0.781469134 0.789729404 0.804067907 0.816582395 0.836181998 0.851065578 0.851818564 0.855575353 0.863680135 0.869570425 0.883928177 0.896206240 0.899878333 0.905227360 0.907151264 0.920378685 0.936684872 0.946523488 0.966539334 0.972653191 0.976174968 1.032915748 1.573673737 1.687546761</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">150</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63152957" y3="-3.24111425" z3="11.49754017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54964829" y3="-2.17982039" z3="11.21147268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95508748" y3="-3.41547363" z3="12.35319265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6669927" y3="-3.41842726" z3="11.84261818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27904581" y3="-4.14372538" z3="10.31949656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33881102" y3="-5.20646708" z3="10.62764708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24223981" y3="-3.96010389" z3="9.98982015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18495592" y3="-3.95526821" z3="9.10252268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2353624" y3="-4.16243049" z3="9.38378179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88018388" y3="-4.67050311" z3="8.31757152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10950689" y3="-2.32107199" z3="7.73913851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25165113" y3="-0.51922485" z3="6.20504938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6577549" y3="-1.14709329" z3="6.24016508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a14" x3="0.08352916" y3="0.51075133" z3="6.4460629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80747238" y3="-0.53613229" z3="4.77085631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06941402" y3="-0.06118367" z3="4.09337925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71973467" y3="0.09431109" z3="4.72622361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15188977" y3="-1.93618745" z3="4.26427161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83522047" y3="-2.40581102" z3="4.99345949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23744943" y3="-2.56011524" z3="4.27165114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79539205" y3="-1.98332826" z3="2.87506788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73134034" y3="-1.39122149" z3="2.88808487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09655252" y3="-3.0251898" z3="2.65406906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90108434" y3="-1.47985485" z3="1.7413092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0536882" y3="-2.03712035" z3="1.71768723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38824361" y3="-1.60212219" z3="0.75642729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65540028" y3="-0.41060081" z3="1.86204191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22170592" y3="-3.15708295" z3="7.5647724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18847157" y3="-0.99609618" z3="7.27142389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1733683" y3="-0.51821045" z3="7.33505358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18000378" y3="-2.65082896" z3="8.59011932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54716456" y3="2.90693354" z3="9.88227627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.114104" y3="3.79025471" z3="9.53152977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52222577" y3="2.95543942" z3="9.48196711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.49108717" y3="2.96010486" z3="10.98688125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20854958" y3="1.60466085" z3="9.43060014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2478394" y3="1.56940591" z3="9.81117075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.27769215" y3="1.59331468" z3="8.32790088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47209746" y3="0.3413403" z3="9.87786054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11987671" y3="-0.54446677" z3="9.783842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.20926078" y3="0.43276239" z3="10.95596866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17049625" y3="0.06563583" z3="9.12562962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53015516" y3="0.96483042" z3="8.66558056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28466298" y3="-0.92408149" z3="9.37918793">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6315,-3.2411,11.4975;-1.5496,-2.1798,11.2115;-.9551,-3.4155,12.3532;-2.667,-3.4184,11.8426;-1.279,-4.1437,10.3195;-1.3388,-5.2065,10.6276;-.2422,-3.9601,9.9898;-2.185,-3.9553,9.1025;-3.2354,-4.1624,9.3838;-1.8802,-4.6705,8.3176;-1.1095,-2.3211,7.7391;-.2517,-.5192,6.205;.6578,-1.1471,6.2402;.0835,.5108,6.4461;-.8075,-.5361,4.7709;-.0694,-.0612,4.0934;-1.7197,.0943,4.7262;-1.1519,-1.9362,4.2643;-1.8352,-2.4058,4.9935;-.2374,-2.5601,4.2717;-1.7954,-1.9833,2.8751;-2.7313,-1.3912,2.8881;-2.0966,-3.0252,2.6541;-.9011,-1.4799,1.7413;.0537,-2.0371,1.7177;-1.3882,-1.6021,.7564;-.6554,-.4106,1.862;-.2217,-3.1571,7.5648;-1.1885,-.9961,7.2714;-2.1734,-.5182,7.3351;-2.18,-2.6508,8.5901;-1.5472,2.9069,9.8823;-2.1141,3.7903,9.5315;-.5222,2.9554,9.482;-1.4911,2.9601,10.9869;-2.2085,1.6047,9.4306;-3.2478,1.5694,9.8112;-2.2777,1.5933,8.3279;-1.4721,.3413,9.8779;-2.1199,-.5445,9.7838;-1.2093,.4328,10.956;-.1705,.0656,9.1256;.5302,.9648,8.6656;.2847,-.9241,9.3792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605646905266</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">0.001654531571 0.000321130492 0.039535811067 0.008707984994</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.006321899 0.000059399 0.000132860 0.000309178 0.000366637 0.000651849 0.001260088 0.001536651 0.002676683 0.003310514 0.004024354 0.004599398 0.005590888 0.006967610 0.007758910 0.008989717 0.009368514 0.010546352 0.011411353 0.013333358 0.015117959 0.016774201 0.022256364 0.023363436 0.027700944 0.028753028 0.032303380 0.032831592 0.034335060 0.034838989 0.036804214 0.037758588 0.046421105 0.047365053 0.048167706 0.051193405 0.052360739 0.053302033 0.054727569 0.058657348 0.058840570 0.062935118 0.066461221 0.067570213 0.070295120 0.073724648 0.074536533 0.076215705 0.076689609 0.078960671 0.082970134 0.083719617 0.086155227 0.089489894 0.095539692 0.096443835 0.100193759 0.107212161 0.109618440 0.112600452 0.114396392 0.122557423 0.128129051 0.134508627 0.136029365 0.138467785 0.142863639 0.144913940 0.155974468 0.162340490 0.167419272 0.170819891 0.174994715 0.185879435 0.189355012 0.196459586 0.207178275 0.210134122 0.216721080 0.223647551 0.234088855 0.249442425 0.255436601 0.272562526 0.284935441 0.301569715 0.309310890 0.354561062 0.413588136 0.424850499 0.466401373 0.491975865 0.548648460 0.554176458 0.598421443 0.638012422 0.682558847 0.700322022 0.744555987 0.749069259 0.767811182 0.774075577 0.781471502 0.789747126 0.804071871 0.816589400 0.836266037 0.851132101 0.851850624 0.855628593 0.863683696 0.869619794 0.884952888 0.896212300 0.900057002 0.905232017 0.907154612 0.920384732 0.936741584 0.946530191 0.966586547 0.972668276 0.976212120 1.033008803 1.573679062 1.687740977</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">151</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63798793" y3="-3.23185084" z3="11.49968113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56454706" y3="-2.17045128" z3="11.21227358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96181179" y3="-3.39943305" z3="12.35721154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67321837" y3="-3.41643986" z3="11.8432848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27605247" y3="-4.13364637" z3="10.32382396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32851285" y3="-5.19613053" z3="10.63427949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.24048584" y3="-3.94252762" z3="9.99610201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18015588" y3="-3.95389471" z3="9.10422127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23053095" y3="-4.1650853" z3="9.38364146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86940327" y3="-4.6703598" z3="8.32329653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10818386" y3="-2.32210156" z3="7.73527069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24962505" y3="-0.52351705" z3="6.19853128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65967533" y3="-1.15132718" z3="6.23769802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08440822" y3="0.50704136" z3="6.43923854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79949386" y3="-0.54097599" z3="4.76170764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05776659" y3="-0.06902814" z3="4.08610901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70994781" y3="0.09181226" z3="4.71285188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14624476" y3="-1.94105074" z3="4.25635383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82563731" y3="-2.41064874" z3="4.98916193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23182188" y3="-2.56509694" z3="4.25853989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79768061" y3="-1.98771723" z3="2.87083076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73494077" y3="-1.3978862" z3="2.89042334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09769542" y3="-3.03000743" z3="2.65008207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91175186" y3="-1.48010385" z3="1.73264808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04417188" y3="-2.03503558" z3="1.70227456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40457815" y3="-1.60162492" z3="0.75045699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66808741" y3="-0.41041489" z3="1.85403054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21725103" y3="-3.15700902" z3="7.56717699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19155925" y3="-1.00186906" z3="7.25939684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17456467" y3="-0.52062601" z3="7.32555416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17932789" y3="-2.65130927" z3="8.58745892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5472278" y3="2.90447708" z3="9.90494852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10562391" y3="3.7924456" z3="9.55322448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51632975" y3="2.95422523" z3="9.52150292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50871834" y3="2.94792245" z3="11.01035955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20428847" y3="1.60830912" z3="9.43131086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24883203" y3="1.57195037" z3="9.79612524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25712727" y3="1.60696048" z3="8.32794574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47659692" y3="0.33982669" z3="9.87743948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12465971" y3="-0.5442247" z3="9.77090669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22388818" y3="0.4226042" z3="10.95833141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16892419" y3="0.06630207" z3="9.13651762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53273983" y3="0.96387931" z3="8.67780245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2817241" y3="-0.92697502" z3="9.38234617">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.638,-3.2319,11.4997;-1.5645,-2.1705,11.2123;-.9618,-3.3994,12.3572;-2.6732,-3.4164,11.8433;-1.2761,-4.1336,10.3238;-1.3285,-5.1961,10.6343;-.2405,-3.9425,9.9961;-2.1802,-3.9539,9.1042;-3.2305,-4.1651,9.3836;-1.8694,-4.6704,8.3233;-1.1082,-2.3221,7.7353;-.2496,-.5235,6.1985;.6597,-1.1513,6.2377;.0844,.507,6.4392;-.7995,-.541,4.7617;-.0578,-.069,4.0861;-1.7099,.0918,4.7129;-1.1462,-1.9411,4.2564;-1.8256,-2.4106,4.9892;-.2318,-2.5651,4.2585;-1.7977,-1.9877,2.8708;-2.7349,-1.3979,2.8904;-2.0977,-3.03,2.6501;-.9118,-1.4801,1.7326;.0442,-2.035,1.7023;-1.4046,-1.6016,.7505;-.6681,-.4104,1.854;-.2173,-3.157,7.5672;-1.1916,-1.0019,7.2594;-2.1746,-.5206,7.3256;-2.1793,-2.6513,8.5875;-1.5472,2.9045,9.9049;-2.1056,3.7924,9.5532;-.5163,2.9542,9.5215;-1.5087,2.9479,11.0104;-2.2043,1.6083,9.4313;-3.2488,1.572,9.7961;-2.2571,1.607,8.3279;-1.4766,.3398,9.8774;-2.1247,-.5442,9.7709;-1.2239,.4226,10.9583;-.1689,.0663,9.1365;.5327,.9639,8.6778;.2817,-.927,9.3823;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605643817898</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">0.000807849594 0.000148718770 0.038122161448 0.008692819477</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005841651 -0.000033579 0.000115932 0.000271678 0.000348484 0.000636024 0.001276126 0.001535087 0.002670096 0.003317203 0.004023022 0.004611257 0.005590617 0.006991538 0.007747716 0.008997439 0.009414916 0.010562347 0.011404467 0.013339964 0.015133870 0.016826301 0.022262141 0.023367590 0.027700401 0.028750648 0.032303752 0.032841732 0.034336547 0.034845664 0.036803294 0.037756776 0.046417311 0.047355261 0.048219372 0.051192178 0.052360404 0.053294504 0.054722621 0.058658060 0.058838963 0.062935678 0.066463187 0.067578863 0.070300310 0.073718953 0.074546691 0.076213574 0.076705209 0.078979756 0.082996975 0.083733769 0.086160624 0.089475217 0.095608096 0.096477840 0.100194948 0.107212523 0.109659357 0.112602077 0.114476236 0.122553331 0.128134988 0.134515081 0.136031758 0.138467882 0.142877315 0.144911415 0.155978913 0.162339547 0.167418002 0.170826322 0.174993590 0.185884935 0.189354998 0.196459997 0.207173904 0.210149101 0.216724824 0.223653256 0.234079001 0.249508695 0.255568063 0.272579348 0.284908467 0.301598019 0.309315583 0.354599771 0.413599639 0.424854990 0.466480019 0.492180980 0.548748428 0.554290251 0.598445460 0.638048691 0.682807246 0.700321214 0.744557332 0.749069605 0.767820617 0.774073233 0.781472483 0.789746589 0.804073320 0.816597925 0.836276974 0.851156046 0.851863657 0.855661458 0.863689900 0.869658349 0.885394474 0.896213599 0.900122527 0.905233072 0.907162168 0.920391811 0.936771066 0.946531627 0.966612178 0.972683334 0.976227805 1.033053367 1.573680726 1.687861514</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">152</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.61179306" y3="-3.23410892" z3="11.49272829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5264249" y3="-2.17429591" z3="11.20257882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.92937933" y3="-3.4095153" z3="12.34384869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.64601138" y3="-3.40329223" z3="11.84702885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.273876" y3="-4.14269956" z3="10.31489036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.335839" y3="-5.20409882" z3="10.62768634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2397065" y3="-3.96444859" z3="9.97557379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18925784" y3="-3.95420728" z3="9.10482385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23811441" y3="-4.15924285" z3="9.39450981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89132591" y3="-4.6716423" z3="8.31947483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11744837" y3="-2.32211903" z3="7.73556698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25696618" y3="-0.52123245" z3="6.20285634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65311154" y3="-1.14783478" z3="6.24341254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07551259" y3="0.50958648" z3="6.44445713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80389444" y3="-0.53910321" z3="4.76493645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06064388" y3="-0.06776786" z3="4.09065265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71408148" y3="0.09389853" z3="4.71383471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15004" y3="-1.93935655" z3="4.25956014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83421515" y3="-2.40684568" z3="4.98930518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23675026" y3="-2.56501385" z3="4.26784847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79375713" y3="-1.98684603" z3="2.87040124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72922146" y3="-1.3939021" z3="2.88325496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09583034" y3="-3.02871462" z3="2.65021273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89969546" y3="-1.48471831" z3="1.73612276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05455834" y3="-2.04290031" z3="1.71272935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38720376" y3="-1.60705561" z3="0.75134745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65329472" y3="-0.41543186" z3="1.85619828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22876687" y3="-3.15866989" z3="7.56309725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19985893" y3="-1.001092" z3="7.26212347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18189241" y3="-0.51834221" z3="7.33054388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18647288" y3="-2.65058288" z3="8.59064396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.546965" y3="2.90856562" z3="9.89987916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10228234" y3="3.7970747" z3="9.54469317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51545164" y3="2.954129" z3="9.51766506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.50962149" y3="2.95527818" z3="11.00511833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20712063" y3="1.61304953" z3="9.42909601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25225397" y3="1.58109609" z3="9.79243242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.25838185" y3="1.60839597" z3="8.32576071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48431722" y3="0.34343108" z3="9.88020007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13474169" y3="-0.53904011" z3="9.77441219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23410007" y3="0.42825023" z3="10.96150828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17555404" y3="0.06408321" z3="9.14346598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53107193" y3="0.95797802" z3="8.68569337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2699358" y3="-0.93130823" z3="9.39019856">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6118,-3.2341,11.4927;-1.5264,-2.1743,11.2026;-.9294,-3.4095,12.3438;-2.646,-3.4033,11.847;-1.2739,-4.1427,10.3149;-1.3358,-5.2041,10.6277;-.2397,-3.9644,9.9756;-2.1893,-3.9542,9.1048;-3.2381,-4.1592,9.3945;-1.8913,-4.6716,8.3195;-1.1174,-2.3221,7.7356;-.257,-.5212,6.2029;.6531,-1.1478,6.2434;.0755,.5096,6.4445;-.8039,-.5391,4.7649;-.0606,-.0678,4.0907;-1.7141,.0939,4.7138;-1.15,-1.9394,4.2596;-1.8342,-2.4068,4.9893;-.2368,-2.565,4.2678;-1.7938,-1.9868,2.8704;-2.7292,-1.3939,2.8833;-2.0958,-3.0287,2.6502;-.8997,-1.4847,1.7361;.0546,-2.0429,1.7127;-1.3872,-1.6071,.7513;-.6533,-.4154,1.8562;-.2288,-3.1587,7.5631;-1.1999,-1.0011,7.2621;-2.1819,-.5183,7.3305;-2.1865,-2.6506,8.5906;-1.547,2.9086,9.8999;-2.1023,3.7971,9.5447;-.5155,2.9541,9.5177;-1.5096,2.9553,11.0051;-2.2071,1.613,9.4291;-3.2523,1.5811,9.7924;-2.2584,1.6084,8.3258;-1.4843,.3434,9.8802;-2.1347,-.539,9.7744;-1.2341,.4283,10.9615;-.1756,.0641,9.1435;.5311,.958,8.6857;.2699,-.9313,9.3902;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642590483</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">0.000919288747 0.000173454322 0.028713292261 0.008696631239</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003990275 -0.000077380 0.000073270 0.000123295 0.000369320 0.000562693 0.001277679 0.001555728 0.002630273 0.003322566 0.004007054 0.004510632 0.005575085 0.006980729 0.007757791 0.009004704 0.009363573 0.010549110 0.011388599 0.013319785 0.015139266 0.016830306 0.022260515 0.023381775 0.027701651 0.028739973 0.032299818 0.032855571 0.034334036 0.034851269 0.036799910 0.037758101 0.046420034 0.047349385 0.048204623 0.051191029 0.052361017 0.053290817 0.054719947 0.058662754 0.058838419 0.062934359 0.066462888 0.067582887 0.070297922 0.073708664 0.074526227 0.076219563 0.076701246 0.078959579 0.082984040 0.083729855 0.086161479 0.089467016 0.095609459 0.096486714 0.100195233 0.107212403 0.109663066 0.112603367 0.114475553 0.122554181 0.128137308 0.134514886 0.136031189 0.138468661 0.142864462 0.144912838 0.155983527 0.162336030 0.167419175 0.170828912 0.175003031 0.185876145 0.189351446 0.196465560 0.207171959 0.210139416 0.216726217 0.223653609 0.234077721 0.249507402 0.255588721 0.272546346 0.284919704 0.301609320 0.309315135 0.354600444 0.413601191 0.424858642 0.466525997 0.492213353 0.548782828 0.554340496 0.598459951 0.638056566 0.682876586 0.700320097 0.744558595 0.749071497 0.767825045 0.774081747 0.781472564 0.789751229 0.804075637 0.816611215 0.836279183 0.851162680 0.851870388 0.855668396 0.863692975 0.869669092 0.885547024 0.896220785 0.900148529 0.905231409 0.907164860 0.920395766 0.936779255 0.946546892 0.966622760 0.972698106 0.976225995 1.033072131 1.573677367 1.687921213</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">153</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.61706373" y3="-3.23767473" z3="11.49846119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53879646" y3="-2.17598686" z3="11.21389766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.93423752" y3="-3.41320092" z3="12.34887346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65039594" y3="-3.41595372" z3="11.85121756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27208891" y3="-4.13859996" z3="10.31693582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32865636" y3="-5.20129686" z3="10.62568814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23888754" y3="-3.95268019" z3="9.97919531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18600073" y3="-3.95046672" z3="9.10614607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23502288" y3="-4.15534276" z3="9.39443423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88733022" y3="-4.66756561" z3="8.32120336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11198364" y3="-2.32082848" z3="7.73612996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24967955" y3="-0.52437073" z3="6.20000289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65658252" y3="-1.15696525" z3="6.23796747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08963456" y3="0.50439623" z3="6.44217196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79944399" y3="-0.53667662" z3="4.76279932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0506483" y3="-0.07441669" z3="4.08752604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70218783" y3="0.10743345" z3="4.71206836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16347038" y3="-1.93316739" z3="4.25951723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85719468" y3="-2.38883372" z3="4.98800397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25892458" y3="-2.5717318" z3="4.27325727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80238269" y3="-1.97512004" z3="2.8680826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.72738651" y3="-1.36518881" z3="2.8745315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.12235956" y3="-3.01242992" z3="2.65107597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.89379735" y3="-1.49407976" z3="1.73546927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04997967" y3="-2.07082996" z3="1.71737001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37980602" y3="-1.61013867" z3="0.74927691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.6269082" y3="-0.42927681" z3="1.8532853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22382334" y3="-3.1583613" z3="7.5653159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19334671" y3="-1.00072634" z3="7.2601571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17491804" y3="-0.51680587" z3="7.32781623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18151689" y3="-2.64714113" z3="8.59156667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55754088" y3="2.90542101" z3="9.89942985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12069639" y3="3.79010558" z3="9.54671352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5277655" y3="2.95784292" z3="9.51259351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51591712" y3="2.95243113" z3="11.00485967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2114959" y3="1.60482382" z3="9.43241989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25508336" y3="1.56574122" z3="9.80002836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26715019" y3="1.59964985" z3="8.3291431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47737618" y3="0.3407542" z3="9.88033789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12147931" y3="-0.54647978" z3="9.77711501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22237346" y3="0.42744245" z3="10.96068357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.17027357" y3="0.07046443" z3="9.13844608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5295757" y3="0.968173" z3="8.67811617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28127619" y3="-0.9229546" z3="9.38304152">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6171,-3.2377,11.4985;-1.5388,-2.176,11.2139;-.9342,-3.4132,12.3489;-2.6504,-3.416,11.8512;-1.2721,-4.1386,10.3169;-1.3287,-5.2013,10.6257;-.2389,-3.9527,9.9792;-2.186,-3.9505,9.1061;-3.235,-4.1553,9.3944;-1.8873,-4.6676,8.3212;-1.112,-2.3208,7.7361;-.2497,-.5244,6.2;.6566,-1.157,6.238;.0896,.5044,6.4422;-.7994,-.5367,4.7628;-.0506,-.0744,4.0875;-1.7022,.1074,4.7121;-1.1635,-1.9332,4.2595;-1.8572,-2.3888,4.988;-.2589,-2.5717,4.2733;-1.8024,-1.9751,2.8681;-2.7274,-1.3652,2.8745;-2.1224,-3.0124,2.6511;-.8938,-1.4941,1.7355;.05,-2.0708,1.7174;-1.3798,-1.6101,.7493;-.6269,-.4293,1.8533;-.2238,-3.1584,7.5653;-1.1933,-1.0007,7.2602;-2.1749,-.5168,7.3278;-2.1815,-2.6471,8.5916;-1.5575,2.9054,9.8994;-2.1207,3.7901,9.5467;-.5278,2.9578,9.5126;-1.5159,2.9524,11.0049;-2.2115,1.6048,9.4324;-3.2551,1.5657,9.8;-2.2672,1.5996,8.3291;-1.4774,.3408,9.8803;-2.1215,-.5465,9.7771;-1.2224,.4274,10.9607;-.1703,.0705,9.1384;.5296,.9682,8.6781;.2813,-.923,9.383;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605639338854</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">0.001070393470 0.000228134813 0.027659276611 0.008715431765</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003832162 0.000035647 0.000101263 0.000209351 0.000329528 0.000567967 0.001276479 0.001551209 0.002629706 0.003322186 0.004011551 0.004511347 0.005574876 0.006982111 0.007757907 0.009016693 0.009363117 0.010549184 0.011388204 0.013320575 0.015140658 0.016828951 0.022259882 0.023384617 0.027702021 0.028740710 0.032301343 0.032854707 0.034334010 0.034850928 0.036801534 0.037759938 0.046419525 0.047350862 0.048204545 0.051190726 0.052360580 0.053291409 0.054721050 0.058664444 0.058837270 0.062948014 0.066467440 0.067587800 0.070299549 0.073716349 0.074532816 0.076229677 0.076703123 0.078971601 0.082983702 0.083732962 0.086166298 0.089468903 0.095607459 0.096488224 0.100195240 0.107212362 0.109663550 0.112604128 0.114473307 0.122556159 0.128138330 0.134514902 0.136032909 0.138468476 0.142863609 0.144915583 0.155985559 0.162336905 0.167423146 0.170830425 0.175003265 0.185876602 0.189352104 0.196467497 0.207174007 0.210140138 0.216740655 0.223673801 0.234102722 0.249519016 0.255598693 0.272589546 0.284944882 0.301618918 0.309314056 0.354606761 0.413627358 0.424860717 0.466525469 0.492234004 0.548788835 0.554341640 0.598460160 0.638056423 0.682907482 0.700320674 0.744559014 0.749071959 0.767825713 0.774085891 0.781474661 0.789768615 0.804078636 0.816611610 0.836286046 0.851166023 0.851889538 0.855669902 0.863693732 0.869681991 0.885572030 0.896222010 0.900150270 0.905233637 0.907169830 0.920398153 0.936791141 0.946559320 0.966639502 0.972698452 0.976233691 1.033075384 1.573683661 1.688007307</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">154</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62772399" y3="-3.23090152" z3="11.49609493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55354034" y3="-2.16967329" z3="11.20863426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94817287" y3="-3.3998489" z3="12.35091983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66208175" y3="-3.41308975" z3="11.84420727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2725041" y3="-4.13324479" z3="10.31858685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32533507" y3="-5.19566301" z3="10.62941697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23841564" y3="-3.94339545" z3="9.98623878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18158457" y3="-3.95198755" z3="9.10278978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23109272" y3="-4.16297758" z3="9.38624899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87405655" y3="-4.66828905" z3="8.32055904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.1126959" y3="-2.31972858" z3="7.73170298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2551992" y3="-0.52067364" z3="6.19572881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a13" x3="0.65475955" y3="-1.14732451" z3="6.23690136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07702726" y3="0.51047623" z3="6.43669266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05588202" y3="-0.07190369" z3="4.08220068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70906787" y3="0.09734611" z3="4.70457569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15295777" y3="-1.93920353" z3="4.25590941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83802449" y3="-2.40164967" z3="4.98800427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24200784" y3="-2.56819333" z3="4.26517825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79840933" y3="-1.98849323" z3="2.86781144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73156407" y3="-1.39199575" z3="2.88003061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90352469" y3="-1.49317465" z3="1.73128702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04867455" y3="-2.05475815" z3="1.7090429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39196595" y3="-1.61661744" z3="0.74710458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.65322111" y3="-0.42451644" z3="1.84830357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22088786" y3="-3.15453333" z3="7.56392076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19945359" y3="-1.00201398" z3="7.25280846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18058265" y3="-0.51800996" z3="7.32393719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18232106" y3="-2.6491724" z3="8.58699835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54845539" y3="2.90510539" z3="9.91664579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10331304" y3="3.79468012" z3="9.56378251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51502077" y3="2.95528871" z3="9.54025279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51745701" y3="2.94526618" z3="11.02237963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20355088" y3="1.61103788" z3="9.43468444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25011975" y3="1.57396455" z3="9.79339952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24993973" y3="1.61302341" z3="8.33111538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47908151" y3="0.34073382" z3="9.88073677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12631852" y3="-0.54321194" z3="9.76778798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23179554" y3="0.41948019" z3="10.96314097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16814096" y3="0.06895956" z3="9.14625704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53412162" y3="0.96481705" z3="8.68777998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27846547" y3="-0.92778522" z3="9.3840511">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6277,-3.2309,11.4961;-1.5535,-2.1697,11.2086;-.9482,-3.3998,12.3509;-2.6621,-3.4131,11.8442;-1.2725,-4.1332,10.3186;-1.3253,-5.1957,10.6294;-.2384,-3.9434,9.9862;-2.1816,-3.952,9.1028;-3.2311,-4.163,9.3862;-1.8741,-4.6683,8.3206;-1.1127,-2.3197,7.7317;-.2552,-.5207,6.1957;.6548,-1.1473,6.2369;.077,.5105,6.4367;-.8013,-.539,4.7573;-.0559,-.0719,4.0822;-1.7091,.0973,4.7046;-1.153,-1.9392,4.2559;-1.838,-2.4016,4.988;-.242,-2.5682,4.2652;-1.7984,-1.9885,2.8678;-2.7316,-1.392,2.88;-2.1047,-3.0298,2.6512;-.9035,-1.4932,1.7313;.0487,-2.0548,1.709;-1.392,-1.6166,.7471;-.6532,-.4245,1.8483;-.2209,-3.1545,7.5639;-1.1995,-1.002,7.2528;-2.1806,-.518,7.3239;-2.1823,-2.6492,8.587;-1.5485,2.9051,9.9166;-2.1033,3.7947,9.5638;-.515,2.9553,9.5403;-1.5175,2.9453,11.0224;-2.2036,1.611,9.4347;-3.2501,1.574,9.7934;-2.2499,1.613,8.3311;-1.4791,.3407,9.8807;-2.1263,-.5432,9.7678;-1.2318,.4195,10.9631;-.1681,.069,9.1463;.5341,.9648,8.6878;.2785,-.9278,9.3841;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642266243</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">0.000373008688 0.000096595893 0.024388449405 0.006515506681</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002843755 0.000049166 0.000073830 0.000219554 0.000232082 0.000520315 0.001267703 0.001536082 0.002597826 0.003324829 0.004013182 0.004473312 0.005560122 0.006964508 0.007725351 0.009014755 0.009361748 0.010548593 0.011378984 0.013325104 0.015141205 0.016826024 0.022259428 0.023376967 0.027699769 0.028739773 0.032295403 0.032860145 0.034327078 0.034852475 0.036798981 0.037762886 0.046422147 0.047349343 0.048207293 0.051191287 0.052361323 0.053293359 0.054718898 0.058658900 0.058838654 0.062954469 0.066466692 0.067588816 0.070299123 0.073714177 0.074531303 0.076241783 0.076704274 0.078965416 0.082985796 0.083741823 0.086175294 0.089462175 0.095609715 0.096480576 0.100195733 0.107212765 0.109656161 0.112604548 0.114464121 0.122553696 0.128139035 0.134517695 0.136035280 0.138468774 0.142870020 0.144912653 0.155993347 0.162337394 0.167423217 0.170832161 0.175010085 0.185875379 0.189352307 0.196469395 0.207175659 0.210153738 0.216746177 0.223699564 0.234119315 0.249527814 0.255602477 0.272593520 0.284938025 0.301632465 0.309321153 0.354621830 0.413645235 0.424873851 0.466548245 0.492258268 0.548801304 0.554368456 0.598471240 0.638068743 0.682964273 0.700321660 0.744559359 0.749072800 0.767831270 0.774094546 0.781475717 0.789767906 0.804080508 0.816619587 0.836308361 0.851170401 0.851907879 0.855681768 0.863696694 0.869689294 0.885663117 0.896222192 0.900158884 0.905232734 0.907176944 0.920401635 0.936802126 0.946559043 0.966644441 0.972702178 0.976235291 1.033082175 1.573688961 1.688050787</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">155</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63483825" y3="-3.2228959" z3="11.50135115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56367267" y3="-2.16250709" z3="11.21071515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95807954" y3="-3.38698134" z3="12.35939081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67035829" y3="-3.40661816" z3="11.84646954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27259454" y3="-4.12836796" z3="10.32851117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32275534" y3="-5.18942844" z3="10.64407481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23856682" y3="-3.935702" z3="9.99870913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17822991" y3="-3.9553334" z3="9.10905813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22785254" y3="-4.16859361" z3="9.39020257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86569098" y3="-4.67352459" z3="8.33108876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11094471" y3="-2.32579969" z3="7.733044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25466376" y3="-0.52734486" z3="6.19484225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65452586" y3="-1.15544375" z3="6.23496773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07908684" y3="0.5030255" z3="6.43775787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80056657" y3="-0.54161628" z3="4.75611271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05608027" y3="-0.06929362" z3="4.08312131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71055877" y3="0.09209839" z3="4.70554504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1472947" y3="-1.94127998" z3="4.24975081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82689977" y3="-2.41075379" z3="4.98256817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23268457" y3="-2.56526928" z3="4.25234008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79796213" y3="-1.98783334" z3="2.86405597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73618516" y3="-1.39922363" z3="2.88352909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09640189" y3="-3.03043418" z3="2.64251882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91131609" y3="-1.47793064" z3="1.72716828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04631536" y3="-2.0303697" z3="1.69861246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40191579" y3="-1.60054525" z3="0.74393015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67059612" y3="-0.40752046" z3="1.84953939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21746905" y3="-3.15979228" z3="7.568869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19987215" y3="-1.00989964" z3="7.25032755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18112345" y3="-0.52603079" z3="7.32138087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18130949" y3="-2.65466731" z3="8.58810858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54517575" y3="2.90235811" z3="9.91596676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09590035" y3="3.79349978" z3="9.56062605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50935584" y3="2.95071178" z3="9.54561843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52111099" y3="2.94157043" z3="11.02212683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20050706" y3="1.60969924" z3="9.42955047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24916608" y3="1.57406539" z3="9.78265109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24069468" y3="1.61288469" z3="8.32560986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48016187" y3="0.33803877" z3="9.87796425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12805452" y3="-0.54494059" z3="9.76244758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23638662" y3="0.41605453" z3="10.96116366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16785646" y3="0.06478859" z3="9.14748395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53536231" y3="0.95921092" z3="8.68807365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27720137" y3="-0.93267725" z3="9.38542891">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6348,-3.2229,11.5014;-1.5637,-2.1625,11.2107;-.9581,-3.387,12.3594;-2.6704,-3.4066,11.8465;-1.2726,-4.1284,10.3285;-1.3228,-5.1894,10.6441;-.2386,-3.9357,9.9987;-2.1782,-3.9553,9.1091;-3.2279,-4.1686,9.3902;-1.8657,-4.6735,8.3311;-1.1109,-2.3258,7.733;-.2547,-.5273,6.1948;.6545,-1.1554,6.235;.0791,.503,6.4378;-.8006,-.5416,4.7561;-.0561,-.0693,4.0831;-1.7106,.0921,4.7055;-1.1473,-1.9413,4.2498;-1.8269,-2.4108,4.9826;-.2327,-2.5653,4.2523;-1.798,-1.9878,2.8641;-2.7362,-1.3992,2.8835;-2.0964,-3.0304,2.6425;-.9113,-1.4779,1.7272;.0463,-2.0304,1.6986;-1.4019,-1.6005,.7439;-.6706,-.4075,1.8495;-.2175,-3.1598,7.5689;-1.1999,-1.0099,7.2503;-2.1811,-.526,7.3214;-2.1813,-2.6547,8.5881;-1.5452,2.9024,9.916;-2.0959,3.7935,9.5606;-.5094,2.9507,9.5456;-1.5211,2.9416,11.0221;-2.2005,1.6097,9.4296;-3.2492,1.5741,9.7827;-2.2407,1.6129,8.3256;-1.4802,.338,9.878;-2.1281,-.5449,9.7624;-1.2364,.4161,10.9612;-.1679,.0648,9.1475;.5354,.9592,8.6881;.2772,-.9327,9.3854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642315139</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">0.000250620291 0.000084106890 0.024388821534 0.008733786580</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001795544960 0.001197029974</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002682841 -0.000012815 0.000136008 0.000161903 0.000305842 0.000522435 0.001260767 0.001521548 0.002579189 0.003326935 0.004001856 0.004485006 0.005552765 0.006934327 0.007708861 0.008951141 0.009388243 0.010549917 0.011377386 0.013329739 0.015148430 0.016844210 0.022259485 0.023388513 0.027698227 0.028748608 0.032292511 0.032878209 0.034320182 0.034854369 0.036790235 0.037758644 0.046437130 0.047340744 0.048231154 0.051192480 0.052361767 0.053295229 0.054716275 0.058655848 0.058844471 0.062950926 0.066465946 0.067598137 0.070311808 0.073714456 0.074544489 0.076246797 0.076712450 0.078959334 0.082988195 0.083747982 0.086179215 0.089462892 0.095625550 0.096478966 0.100197142 0.107213505 0.109655164 0.112606757 0.114483570 0.122551077 0.128142497 0.134522613 0.136038808 0.138468765 0.142870812 0.144911267 0.155999206 0.162339258 0.167421716 0.170838311 0.175016228 0.185882957 0.189351970 0.196472402 0.207184146 0.210160463 0.216741808 0.223707569 0.234131808 0.249519675 0.255602581 0.272611540 0.284923350 0.301638419 0.309323764 0.354642945 0.413654948 0.424880936 0.466577661 0.492272979 0.548821217 0.554378163 0.598479309 0.638074415 0.682978337 0.700321580 0.744560916 0.749073149 0.767828908 0.774095916 0.781475117 0.789759254 0.804078434 0.816635414 0.836297508 0.851182757 0.851911803 0.855686734 0.863694991 0.869684938 0.885735845 0.896224518 0.900170908 0.905236282 0.907183931 0.920407315 0.936805617 0.946574051 0.966640605 0.972705772 0.976234126 1.033091089 1.573707610 1.688063303</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">156</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64019273" y3="-3.2220884" z3="11.50699936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56892068" y3="-2.1620096" z3="11.2145327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96452267" y3="-3.38392243" z3="12.36613701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67544466" y3="-3.40713203" z3="11.85044925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27503263" y3="-4.12882632" z3="10.33578185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32611127" y3="-5.1899365" z3="10.65146472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23961316" y3="-3.93736866" z3="10.00841632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17793387" y3="-3.95631127" z3="9.11400541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22875982" y3="-4.16577968" z3="9.39362077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86642412" y3="-4.67773209" z3="8.33794634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10244212" y3="-2.33175426" z3="7.73852617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.23840863" y3="-0.53833546" z3="6.19814356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66608321" y3="-1.17323808" z3="6.23553263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.1029049" y3="0.48898297" z3="6.44319974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.78719604" y3="-0.54511758" z3="4.76079222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.042183" y3="-0.07554235" z3="4.08731302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69314488" y3="0.09439247" z3="4.71470514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14387079" y3="-1.94060071" z3="4.24962539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82131985" y3="-2.41060527" z3="4.98406913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23242924" y3="-2.5691673" z3="4.24269493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80366426" y3="-1.97616766" z3="2.8676701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.74000533" y3="-1.38528449" z3="2.89747723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10636051" y3="-3.01647396" z3="2.64090255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.9240631" y3="-1.46083132" z3="1.7281298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0320024" y3="-2.01500841" z3="1.68917572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.42189225" y3="-1.57615643" z3="0.74768455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.680446" y3="-0.39184636" z3="1.85531346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2103908" y3="-3.1675964" z3="7.57880266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.18606198" y3="-1.01547712" z3="7.25420671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.16801322" y3="-0.53185023" z3="7.31820686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.17660333" y3="-2.65679557" z3="8.58975475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55473227" y3="2.90079405" z3="9.89862438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11164536" y3="3.7874754" z3="9.54149732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52070732" y3="2.95244008" z3="9.52383382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.5254349" y3="2.94494946" z3="11.00427851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20549111" y3="1.60326359" z3="9.42007224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25315569" y3="1.56538274" z3="9.77558821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24863573" y3="1.60056662" z3="8.31630705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47964017" y3="0.33634455" z3="9.87383103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12526015" y3="-0.54905575" z3="9.76308944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23527637" y3="0.42050437" z3="10.95651007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16614593" y3="0.06366218" z3="9.14383718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53612746" y3="0.9593141" z3="8.68430368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28209621" y3="-0.93067359" z3="9.38931989">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6402,-3.2221,11.507;-1.5689,-2.162,11.2145;-.9645,-3.3839,12.3661;-2.6754,-3.4071,11.8504;-1.275,-4.1288,10.3358;-1.3261,-5.1899,10.6515;-.2396,-3.9374,10.0084;-2.1779,-3.9563,9.114;-3.2288,-4.1658,9.3936;-1.8664,-4.6777,8.3379;-1.1024,-2.3318,7.7385;-.2384,-.5383,6.1981;.6661,-1.1732,6.2355;.1029,.489,6.4432;-.7872,-.5451,4.7608;-.0422,-.0755,4.0873;-1.6931,.0944,4.7147;-1.1439,-1.9406,4.2496;-1.8213,-2.4106,4.9841;-.2324,-2.5692,4.2427;-1.8037,-1.9762,2.8677;-2.74,-1.3853,2.8975;-2.1064,-3.0165,2.6409;-.9241,-1.4608,1.7281;.032,-2.015,1.6892;-1.4219,-1.5762,.7477;-.6804,-.3918,1.8553;-.2104,-3.1676,7.5788;-1.1861,-1.0155,7.2542;-2.168,-.5319,7.3182;-2.1766,-2.6568,8.5898;-1.5547,2.9008,9.8986;-2.1116,3.7875,9.5415;-.5207,2.9524,9.5238;-1.5254,2.9449,11.0043;-2.2055,1.6033,9.4201;-3.2532,1.5654,9.7756;-2.2486,1.6006,8.3163;-1.4796,.3363,9.8738;-2.1253,-.5491,9.7631;-1.2353,.4205,10.9565;-.1661,.0637,9.1438;.5361,.9593,8.6843;.2821,-.9307,9.3893;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605641511084</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">0.000503480251 0.000134335112 0.026047040886 0.008654767119</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002748837 0.000045955 0.000149253 0.000162697 0.000303824 0.000526921 0.001262903 0.001521491 0.002579918 0.003327728 0.004003969 0.004492449 0.005554839 0.006938270 0.007709660 0.008952819 0.009398173 0.010550308 0.011380470 0.013327656 0.015149036 0.016849721 0.022259154 0.023398146 0.027698306 0.028748574 0.032292667 0.032881797 0.034319922 0.034855186 0.036790113 0.037759705 0.046437680 0.047340841 0.048236362 0.051192311 0.052361289 0.053295977 0.054716662 0.058655178 0.058844549 0.062953502 0.066466001 0.067600029 0.070316035 0.073719615 0.074549117 0.076247949 0.076714062 0.078959248 0.082989872 0.083749661 0.086180197 0.089463436 0.095635447 0.096479989 0.100197158 0.107213267 0.109657358 0.112606618 0.114492564 0.122552859 0.128142196 0.134523034 0.136039741 0.138468785 0.142873136 0.144911171 0.156001520 0.162339555 0.167422635 0.170838940 0.175014135 0.185884788 0.189352539 0.196471316 0.207188445 0.210159782 0.216742362 0.223707465 0.234135974 0.249530926 0.255606498 0.272618129 0.284937275 0.301638405 0.309324381 0.354644503 0.413656941 0.424883513 0.466589881 0.492278512 0.548827755 0.554388475 0.598483922 0.638077902 0.682991121 0.700322056 0.744561168 0.749072963 0.767830197 0.774098824 0.781475259 0.789761155 0.804078433 0.816639349 0.836302290 0.851183047 0.851915726 0.855691135 0.863698187 0.869693545 0.885753437 0.896224551 0.900171549 0.905236121 0.907187084 0.920408267 0.936807888 0.946580449 0.966642143 0.972705892 0.976235394 1.033094893 1.573708055 1.688081349</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">157</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63218528" y3="-3.22498999" z3="11.49982526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55939693" y3="-2.16456087" z3="11.20935436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95438361" y3="-3.39029964" z3="12.35678309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66722945" y3="-3.40745695" z3="11.84627103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27295857" y3="-4.13037272" z3="10.32589367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32453892" y3="-5.19178352" z3="10.64030022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23875936" y3="-3.93952264" z3="9.99499886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17988709" y3="-3.95455097" z3="9.10765668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22959313" y3="-4.16640649" z3="9.38975207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86949097" y3="-4.67272093" z3="8.32848697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11089629" y3="-2.32480614" z3="7.73329434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2529147" y3="-0.52692297" z3="6.1956014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65598815" y3="-1.15528118" z3="6.23624889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08101343" y3="0.50336905" z3="6.43823014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79838475" y3="-0.54160516" z3="4.75685147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05327558" y3="-0.07160679" z3="4.08335111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70701877" y3="0.09379219" z3="4.70570558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14799602" y3="-1.94091636" z3="4.25157573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82881804" y3="-2.4082334" z3="4.98455023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2349829" y3="-2.56704143" z3="4.25476889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7985948" y3="-1.98686469" z3="2.86581984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73525839" y3="-1.39608737" z3="2.88487619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09951445" y3="-3.02885018" z3="2.64490981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91108045" y3="-1.47996537" z3="1.72861766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04502097" y3="-2.03466282" z3="1.70037402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40209934" y3="-1.60220347" z3="0.74562151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66785545" y3="-0.41017798" z3="1.84996256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21789054" y3="-3.15923958" z3="7.56915694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19884782" y3="-1.00879084" z3="7.2508299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17993579" y3="-0.52456151" z3="7.32131939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18166115" y3="-2.65332557" z3="8.58800819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54759993" y3="2.90338472" z3="9.91392959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10008829" y3="3.79337384" z3="9.55846335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5125067" y3="2.95261555" z3="9.54184395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52133076" y3="2.94383306" z3="11.01984502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20196932" y3="1.60966779" z3="9.42971528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25006699" y3="1.5734541" z3="9.784163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24381881" y3="1.61136471" z3="8.32591968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48009234" y3="0.33904336" z3="9.87889979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1274096" y3="-0.54453916" z3="9.76412701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23615002" y3="0.41803513" z3="10.96199239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16736877" y3="0.06622267" z3="9.14859049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53573386" y3="0.96076621" z3="8.68938089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27773183" y3="-0.93118839" z3="9.38650642">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6322,-3.225,11.4998;-1.5594,-2.1646,11.2094;-.9544,-3.3903,12.3568;-2.6672,-3.4075,11.8463;-1.273,-4.1304,10.3259;-1.3245,-5.1918,10.6403;-.2388,-3.9395,9.995;-2.1799,-3.9546,9.1077;-3.2296,-4.1664,9.3898;-1.8695,-4.6727,8.3285;-1.1109,-2.3248,7.7333;-.2529,-.5269,6.1956;.656,-1.1553,6.2362;.081,.5034,6.4382;-.7984,-.5416,4.7569;-.0533,-.0716,4.0834;-1.707,.0938,4.7057;-1.148,-1.9409,4.2516;-1.8288,-2.4082,4.9846;-.235,-2.567,4.2548;-1.7986,-1.9869,2.8658;-2.7353,-1.3961,2.8849;-2.0995,-3.0289,2.6449;-.9111,-1.48,1.7286;.045,-2.0347,1.7004;-1.4021,-1.6022,.7456;-.6679,-.4102,1.85;-.2179,-3.1592,7.5692;-1.1988,-1.0088,7.2508;-2.1799,-.5246,7.3213;-2.1817,-2.6533,8.588;-1.5476,2.9034,9.9139;-2.1001,3.7934,9.5585;-.5125,2.9526,9.5418;-1.5213,2.9438,11.0198;-2.202,1.6097,9.4297;-3.2501,1.5735,9.7842;-2.2438,1.6114,8.3259;-1.4801,.339,9.8789;-2.1274,-.5445,9.7641;-1.2362,.418,10.962;-.1674,.0662,9.1486;.5357,.9608,8.6894;.2777,-.9312,9.3865;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642953221</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">0.000212923698 0.000036135366 0.004834233848 0.001651930401</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002113433145 0.001408955430</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002400499 0.000029408 0.000069389 0.000130365 0.000266332 0.000481073 0.001249660 0.001518848 0.002571279 0.003327900 0.003998439 0.004481283 0.005547326 0.006914377 0.007703883 0.008931990 0.009407619 0.010535610 0.011380319 0.013333616 0.015151635 0.016869374 0.022259449 0.023414911 0.027697490 0.028753180 0.032289912 0.032903682 0.034317862 0.034858603 0.036785727 0.037764240 0.046446214 0.047337637 0.048253942 0.051193027 0.052361468 0.053295055 0.054714506 0.058655368 0.058844523 0.062947060 0.066467948 0.067603091 0.070325017 0.073716689 0.074551916 0.076247616 0.076717361 0.078955542 0.082989899 0.083753063 0.086185818 0.089462027 0.095654563 0.096479650 0.100198692 0.107214729 0.109658458 0.112607836 0.114518088 0.122553218 0.128143819 0.134526793 0.136039625 0.138469476 0.142873486 0.144914948 0.156007394 0.162340424 0.167422400 0.170844813 0.175020437 0.185891717 0.189352076 0.196479365 0.207195749 0.210165009 0.216747156 0.223721596 0.234148350 0.249536592 0.255610894 0.272639528 0.284931745 0.301644465 0.309326924 0.354656633 0.413661097 0.424896859 0.466610663 0.492294601 0.548840169 0.554401934 0.598489575 0.638084510 0.683017806 0.700324010 0.744562389 0.749074178 0.767829846 0.774103198 0.781475675 0.789762634 0.804078208 0.816656649 0.836306865 0.851194500 0.851929075 0.855692559 0.863703911 0.869705587 0.885799165 0.896224644 0.900176872 0.905241449 0.907195895 0.920413816 0.936812758 0.946592151 0.966644561 0.972718016 0.976233674 1.033102048 1.573712873 1.688136465</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">158</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62961305" y3="-3.2240846" z3="11.49896614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55539912" y3="-2.1640088" z3="11.20757192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95133189" y3="-3.38977293" z3="12.35550344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66465993" y3="-3.40446303" z3="11.84649881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2728994" y3="-4.13092891" z3="10.32542773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32540629" y3="-5.19202287" z3="10.64075803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23886312" y3="-3.94157573" z3="9.99319558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18100168" y3="-3.95499231" z3="9.10805901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23045673" y3="-4.16671128" z3="9.39119956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87143549" y3="-4.67331303" z3="8.32868084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11285247" y3="-2.3251538" z3="7.73304929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25516264" y3="-0.52656346" z3="6.19595058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65436799" y3="-1.153977" z3="6.23725323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07764876" y3="0.50408496" z3="6.43862411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79964539" y3="-0.54196159" z3="4.75682189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05493201" y3="-0.07051398" z3="4.08386966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70940901" y3="0.09178877" z3="4.70520283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14631246" y3="-1.94186648" z3="4.25118013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82608304" y3="-2.41086798" z3="4.98405419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23193932" y3="-2.56602349" z3="4.25416319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79683518" y3="-1.98882221" z3="2.86543371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73525273" y3="-1.40080546" z3="2.8849163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09468022" y3="-3.03156007" z3="2.64388612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91082556" y3="-1.47850155" z3="1.72854422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04709126" y3="-2.03010466" z3="1.70012591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40133664" y3="-1.60179478" z3="0.74541098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67106424" y3="-0.40796909" z3="1.85049442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21981234" y3="-3.15953988" z3="7.56849916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20127593" y3="-1.00927576" z3="7.25059465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18218158" y3="-0.52482512" z3="7.32183401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18320406" y3="-2.6538186" z3="8.58832779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5456318" y3="2.90383945" z3="9.91434204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09634539" y3="3.79466357" z3="9.55822531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51001975" y3="2.95161023" z3="9.54353167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52069989" y3="2.94422123" z3="11.02028802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20127243" y3="1.61106953" z3="9.42930092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24979614" y3="1.57629356" z3="9.78260127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24187667" y3="1.61287659" z3="8.32546495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48162057" y3="0.3394324" z3="9.879182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12992289" y3="-0.54332469" z3="9.76366549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23873082" y3="0.41799869" z3="10.96254231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1685384" y3="0.06507411" z3="9.15018632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53580336" y3="0.95864115" z3="8.69118151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27505312" y3="-0.93306378" z3="9.38776361">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6296,-3.2241,11.499;-1.5554,-2.164,11.2076;-.9513,-3.3898,12.3555;-2.6647,-3.4045,11.8465;-1.2729,-4.1309,10.3254;-1.3254,-5.192,10.6408;-.2389,-3.9416,9.9932;-2.181,-3.955,9.1081;-3.2305,-4.1667,9.3912;-1.8714,-4.6733,8.3287;-1.1129,-2.3252,7.733;-.2552,-.5266,6.196;.6544,-1.154,6.2373;.0776,.5041,6.4386;-.7996,-.542,4.7568;-.0549,-.0705,4.0839;-1.7094,.0918,4.7052;-1.1463,-1.9419,4.2512;-1.8261,-2.4109,4.9841;-.2319,-2.566,4.2542;-1.7968,-1.9888,2.8654;-2.7353,-1.4008,2.8849;-2.0947,-3.0316,2.6439;-.9108,-1.4785,1.7285;.0471,-2.0301,1.7001;-1.4013,-1.6018,.7454;-.6711,-.408,1.8505;-.2198,-3.1595,7.5685;-1.2013,-1.0093,7.2506;-2.1822,-.5248,7.3218;-2.1832,-2.6538,8.5883;-1.5456,2.9038,9.9143;-2.0963,3.7947,9.5582;-.51,2.9516,9.5435;-1.5207,2.9442,11.0203;-2.2013,1.6111,9.4293;-3.2498,1.5763,9.7826;-2.2419,1.6129,8.3255;-1.4816,.3394,9.8792;-2.1299,-.5433,9.7637;-1.2387,.418,10.9625;-.1685,.0651,9.1502;.5358,.9586,8.6912;.2751,-.9331,9.3878;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605643012776</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">0.000160706459 0.000029345625 0.009445623550 0.002392418885</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002800136363 0.001866757575</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002235534 -0.000006250 0.000070362 0.000147457 0.000233729 0.000467111 0.001232483 0.001514083 0.002561438 0.003327652 0.003985355 0.004459531 0.005537609 0.006868051 0.007698136 0.008899942 0.009406292 0.010510243 0.011379380 0.013327140 0.015154509 0.016881473 0.022259441 0.023414793 0.027696944 0.028759784 0.032287204 0.032921115 0.034312433 0.034858953 0.036777978 0.037764039 0.046456743 0.047332557 0.048273048 0.051193609 0.052361653 0.053293619 0.054708677 0.058656897 0.058845586 0.062940388 0.066468598 0.067607884 0.070335146 0.073711733 0.074551217 0.076244730 0.076723121 0.078952814 0.082990085 0.083754974 0.086188764 0.089461355 0.095667879 0.096479473 0.100199281 0.107214926 0.109656011 0.112608873 0.114535729 0.122551035 0.128145239 0.134530823 0.136038619 0.138469658 0.142873287 0.144915459 0.156009487 0.162339512 0.167421084 0.170851674 0.175026970 0.185899444 0.189351254 0.196484689 0.207201678 0.210167996 0.216743402 0.223731069 0.234130572 0.249539483 0.255605688 0.272664871 0.284894216 0.301635936 0.309330310 0.354667858 0.413650819 0.424898992 0.466632603 0.492305327 0.548860899 0.554394965 0.598494517 0.638089550 0.683037600 0.700322190 0.744563716 0.749075418 0.767827018 0.774101963 0.781475856 0.789762277 0.804072136 0.816661461 0.836297050 0.851204585 0.851942772 0.855685180 0.863706543 0.869703667 0.885850989 0.896224385 0.900185140 0.905241934 0.907205539 0.920417424 0.936814195 0.946600601 0.966640096 0.972731351 0.976226470 1.033113639 1.573709561 1.688154528</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">159</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62281117" y3="-3.22512121" z3="11.49763271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54595349" y3="-2.1653519" z3="11.20594614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94274343" y3="-3.39307819" z3="12.35238352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65774453" y3="-3.40148925" z3="11.8482163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27240156" y3="-4.13338437" z3="10.32333823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32730087" y3="-5.19419888" z3="10.63927819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2389891" y3="-3.9469454" z3="9.98803455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18337767" y3="-3.95491367" z3="9.10850877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23246658" y3="-4.16482375" z3="9.39434051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87715398" y3="-4.67337537" z3="8.3281282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11457422" y3="-2.32539523" z3="7.7334709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25561689" y3="-0.52744033" z3="6.19664539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65332499" y3="-1.15571986" z3="6.23865999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07788683" y3="0.50293857" z3="6.43977204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79840652" y3="-0.5417368" z3="4.75674156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05157249" y3="-0.07194076" z3="4.08473519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70670174" y3="0.09407966" z3="4.70384357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14767774" y3="-1.94100299" z3="4.25114786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8290362" y3="-2.40812102" z3="4.98372346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23469817" y3="-2.56719355" z3="4.2551407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79720353" y3="-1.98705689" z3="2.8649713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73382575" y3="-1.39612804" z3="2.88324401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09805643" y3="-3.02899538" z3="2.64398245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90863352" y3="-1.48031654" z3="1.72851446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04738723" y3="-2.0352506" z3="1.70116558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39878966" y3="-1.60233726" z3="0.74498219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66526437" y3="-0.41052635" z3="1.85027734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22179982" y3="-3.16033591" z3="7.56904307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20316445" y3="-1.01022009" z3="7.24988377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18337334" y3="-0.52457088" z3="7.32200258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18473483" y3="-2.65346077" z3="8.58954358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54766671" y3="2.90520672" z3="9.91309634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09851029" y3="3.79541998" z3="9.55572474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51181199" y3="2.95307021" z3="9.54287727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52352729" y3="2.94682476" z3="11.01911505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20267328" y3="1.61163419" z3="9.42913718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25145324" y3="1.57690056" z3="9.78176576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24251523" y3="1.61222766" z3="8.32522149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4829988" y3="0.34063308" z3="9.88066168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13044247" y3="-0.54260992" z3="9.76445733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24171453" y3="0.41970051" z3="10.96435315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16892252" y3="0.06658106" z3="9.15395859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53561513" y3="0.95948368" z3="8.69455124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27373246" y3="-0.93227213" z3="9.39015492">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6228,-3.2251,11.4976;-1.546,-2.1654,11.2059;-.9427,-3.3931,12.3524;-2.6577,-3.4015,11.8482;-1.2724,-4.1334,10.3233;-1.3273,-5.1942,10.6393;-.239,-3.9469,9.988;-2.1834,-3.9549,9.1085;-3.2325,-4.1648,9.3943;-1.8772,-4.6734,8.3281;-1.1146,-2.3254,7.7335;-.2556,-.5274,6.1966;.6533,-1.1557,6.2387;.0779,.5029,6.4398;-.7984,-.5417,4.7567;-.0516,-.0719,4.0847;-1.7067,.0941,4.7038;-1.1477,-1.941,4.2511;-1.829,-2.4081,4.9837;-.2347,-2.5672,4.2551;-1.7972,-1.9871,2.865;-2.7338,-1.3961,2.8832;-2.0981,-3.029,2.644;-.9086,-1.4803,1.7285;.0474,-2.0353,1.7012;-1.3988,-1.6023,.745;-.6653,-.4105,1.8503;-.2218,-3.1603,7.569;-1.2032,-1.0102,7.2499;-2.1834,-.5246,7.322;-2.1847,-2.6535,8.5895;-1.5477,2.9052,9.9131;-2.0985,3.7954,9.5557;-.5118,2.9531,9.5429;-1.5235,2.9468,11.0191;-2.2027,1.6116,9.4291;-3.2515,1.5769,9.7818;-2.2425,1.6122,8.3252;-1.483,.3406,9.8807;-2.1304,-.5426,9.7645;-1.2417,.4197,10.9644;-.1689,.0666,9.154;.5356,.9595,8.6946;.2737,-.9323,9.3902;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642879376</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">0.000161440584 0.000045051272 0.009558135922 0.003407860585</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002787403198 0.001858268799</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002090705 -0.000030125 0.000074339 0.000124167 0.000283984 0.000488771 0.001212280 0.001519354 0.002556201 0.003330598 0.003971890 0.004440725 0.005525742 0.006827423 0.007684393 0.008866108 0.009426183 0.010479108 0.011380054 0.013323640 0.015159819 0.016882057 0.022258900 0.023414730 0.027696535 0.028762897 0.032284675 0.032934353 0.034305463 0.034857175 0.036771738 0.037760995 0.046466052 0.047326665 0.048287907 0.051194981 0.052361682 0.053292982 0.054704865 0.058659406 0.058847314 0.062937721 0.066470347 0.067614967 0.070339225 0.073704703 0.074553573 0.076243984 0.076719742 0.078952148 0.082991029 0.083746738 0.086182750 0.089459907 0.095676608 0.096479104 0.100200513 0.107215737 0.109647070 0.112609700 0.114536205 0.122547713 0.128146236 0.134531964 0.136037929 0.138469765 0.142875220 0.144915262 0.156012382 0.162339148 0.167420651 0.170862893 0.175028796 0.185903260 0.189350588 0.196490733 0.207203772 0.210164691 0.216742337 0.223734838 0.234108452 0.249541014 0.255612325 0.272683905 0.284803131 0.301622166 0.309335567 0.354675419 0.413652578 0.424913401 0.466663088 0.492325839 0.548886546 0.554406337 0.598500111 0.638094060 0.683066077 0.700322181 0.744564009 0.749075673 0.767830412 0.774100943 0.781475513 0.789756912 0.804075610 0.816689668 0.836301514 0.851206290 0.851941299 0.855682026 0.863709462 0.869705334 0.885903155 0.896227655 0.900192592 0.905247576 0.907207016 0.920420740 0.936819118 0.946615777 0.966632081 0.972742454 0.976208283 1.033120735 1.573710739 1.688102530</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">160</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62007625" y3="-3.22033909" z3="11.5006999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54279495" y3="-2.16131892" z3="11.2062144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.93860161" y3="-3.38632504" z3="12.35478721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.6542817" y3="-3.39558086" z3="11.85331165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27179294" y3="-4.13140407" z3="10.32782706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32686302" y3="-5.19169651" z3="10.64578757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23850923" y3="-3.94659088" z3="9.99077372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18428151" y3="-3.95484976" z3="9.11370357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23331179" y3="-4.16282296" z3="9.40152688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.88005334" y3="-4.67607221" z3="8.33476595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11429669" y3="-2.32914988" z3="7.73459186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25292867" y3="-0.53332462" z3="6.19610942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65425895" y3="-1.16405334" z3="6.23735713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08309194" y3="0.49583814" z3="6.44093761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.7952477" y3="-0.5436975" z3="4.75616131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04784035" y3="-0.07429406" z3="4.085003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70220735" y3="0.09402674" z3="4.70456859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14734419" y3="-1.94122821" z3="4.24777698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8287826" y3="-2.40886594" z3="4.98004378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23535024" y3="-2.56894116" z3="4.24928894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79827052" y3="-1.98277078" z3="2.86201367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73441525" y3="-1.39112722" z3="2.88294264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10020777" y3="-3.02390485" z3="2.63822226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91041804" y3="-1.47335298" z3="1.72608885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04546692" y3="-2.02847922" z3="1.69646528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40141051" y3="-1.59277913" z3="0.74270451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66668868" y3="-0.40394344" z3="1.85028051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22177362" y3="-3.16498393" z3="7.57273456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20242946" y3="-1.01539591" z3="7.24782645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18185025" y3="-0.52821427" z3="7.3196613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18501236" y3="-2.65472364" z3="8.59136675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55045261" y3="2.9033763" z3="9.9127635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10011418" y3="3.79373056" z3="9.55375305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51328719" y3="2.95189945" z3="9.54631297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.53020022" y3="2.94433123" z3="11.01879098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20325106" y3="1.61011285" z3="9.42537817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25330354" y3="1.57496231" z3="9.77409651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23906228" y3="1.61120549" z3="8.32138788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4851594" y3="0.33885034" z3="9.87910434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13244577" y3="-0.54443383" z3="9.76088361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2471552" y3="0.41762175" z3="10.96352056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16877477" y3="0.06484934" z3="9.15617943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53564167" y3="0.95737629" z3="8.69645939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27342556" y3="-0.93412929" z3="9.39219918">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6201,-3.2203,11.5007;-1.5428,-2.1613,11.2062;-.9386,-3.3863,12.3548;-2.6543,-3.3956,11.8533;-1.2718,-4.1314,10.3278;-1.3269,-5.1917,10.6458;-.2385,-3.9466,9.9908;-2.1843,-3.9548,9.1137;-3.2333,-4.1628,9.4015;-1.8801,-4.6761,8.3348;-1.1143,-2.3291,7.7346;-.2529,-.5333,6.1961;.6543,-1.1641,6.2374;.0831,.4958,6.4409;-.7952,-.5437,4.7562;-.0478,-.0743,4.085;-1.7022,.094,4.7046;-1.1473,-1.9412,4.2478;-1.8288,-2.4089,4.98;-.2354,-2.5689,4.2493;-1.7983,-1.9828,2.862;-2.7344,-1.3911,2.8829;-2.1002,-3.0239,2.6382;-.9104,-1.4734,1.7261;.0455,-2.0285,1.6965;-1.4014,-1.5928,.7427;-.6667,-.4039,1.8503;-.2218,-3.165,7.5727;-1.2024,-1.0154,7.2478;-2.1819,-.5282,7.3197;-2.185,-2.6547,8.5914;-1.5505,2.9034,9.9128;-2.1001,3.7937,9.5538;-.5133,2.9519,9.5463;-1.5302,2.9443,11.0188;-2.2033,1.6101,9.4254;-3.2533,1.575,9.7741;-2.2391,1.6112,8.3214;-1.4852,.3389,9.8791;-2.1324,-.5444,9.7609;-1.2472,.4176,10.9635;-.1688,.0648,9.1562;.5356,.9574,8.6965;.2734,-.9341,9.3922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642547439</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">0.000252042106 0.000061346184 0.013291960585 0.004806831550</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001785415964 0.001190277309</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001875564 -0.000035214 0.000082332 0.000134859 0.000200390 0.000477035 0.001224434 0.001518123 0.002556504 0.003332043 0.003950153 0.004432656 0.005526341 0.006817358 0.007679823 0.008827815 0.009433631 0.010463904 0.011380046 0.013328036 0.015157792 0.016884519 0.022259178 0.023418826 0.027698225 0.028764020 0.032283082 0.032938135 0.034301032 0.034859849 0.036767070 0.037760283 0.046469265 0.047323776 0.048294406 0.051195996 0.052361329 0.053294294 0.054701934 0.058663210 0.058849016 0.062941880 0.066471235 0.067616750 0.070343713 0.073703752 0.074555906 0.076250782 0.076718071 0.078949702 0.082991258 0.083744512 0.086181788 0.089459133 0.095680962 0.096478529 0.100201930 0.107216364 0.109647673 0.112609590 0.114546944 0.122546707 0.128149456 0.134531992 0.136038430 0.138472078 0.142876536 0.144915872 0.156016264 0.162339293 0.167421226 0.170865089 0.175028356 0.185905432 0.189350205 0.196499556 0.207213888 0.210164827 0.216743609 0.223735520 0.234110848 0.249541749 0.255613961 0.272690667 0.284803783 0.301650241 0.309343071 0.354690103 0.413660649 0.424915161 0.466658895 0.492333516 0.548885888 0.554405550 0.598505322 0.638096737 0.683076972 0.700323666 0.744566185 0.749076953 0.767832294 0.774109244 0.781475785 0.789758477 0.804076421 0.816685472 0.836313068 0.851213273 0.851949634 0.855683211 0.863711041 0.869705495 0.885913938 0.896226327 0.900191759 0.905253184 0.907212708 0.920421351 0.936820436 0.946620422 0.966638285 0.972748553 0.976213606 1.033124470 1.573709586 1.688094813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">161</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62598154" y3="-3.22369129" z3="11.49753743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55080628" y3="-2.16382291" z3="11.20562009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94641164" y3="-3.38980163" z3="12.35308057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66065478" y3="-3.40266136" z3="11.84688122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2722004" y3="-4.13124144" z3="10.32359959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32522212" y3="-5.19229425" z3="10.63917237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23852461" y3="-3.94299078" z3="9.98960907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18216962" y3="-3.95463566" z3="9.10766937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23131708" y3="-4.16626727" z3="9.3923161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87383941" y3="-4.67291918" z3="8.32769397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11530619" y3="-2.32436535" z3="7.73200697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25845221" y3="-0.5249146" z3="6.19545728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65192173" y3="-1.15098027" z3="6.23752625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07275635" y3="0.50627697" z3="6.43799026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80172402" y3="-0.54151341" z3="4.75589768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05702919" y3="-0.06991862" z3="4.08317493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71198939" y3="0.09141106" z3="4.70323627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14685895" y3="-1.94208033" z3="4.25104183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82727134" y3="-2.4107782" z3="4.98352021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23211697" y3="-2.56568233" z3="4.25586142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79552804" y3="-1.99073958" z3="2.8644738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.7342293" y3="-1.40309833" z3="2.88206657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09263311" y3="-3.03385226" z3="2.64360644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90814011" y3="-1.48125816" z3="1.72825837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05016946" y3="-2.03230152" z3="1.70196537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39706314" y3="-1.60607109" z3="0.74452032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66922844" y3="-0.41042811" z3="1.84930369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22212283" y3="-3.15867081" z3="7.56693526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20470747" y3="-1.0089114" z3="7.24928122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1851482" y3="-0.52384535" z3="7.32223036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18492774" y3="-2.65328376" z3="8.58839494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5443278" y3="2.9043066" z3="9.91750474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09322589" y3="3.79602081" z3="9.56075415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5079321" y3="2.95122734" z3="9.54878502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52156867" y3="2.94399729" z3="11.02351189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20041507" y3="1.61265147" z3="9.4302478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24956276" y3="1.57861806" z3="9.78181284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23921977" y3="1.61528161" z3="8.32636096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48276458" y3="0.33989081" z3="9.88033664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.13178845" y3="-0.54224929" z3="9.76332738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.2412146" y3="0.41734159" z3="10.96406183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16891464" y3="0.06472916" z3="9.15293788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53635179" y3="0.95742999" z3="8.69422889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27297733" y3="-0.93452689" z3="9.38857361">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.626,-3.2237,11.4975;-1.5508,-2.1638,11.2056;-.9464,-3.3898,12.3531;-2.6607,-3.4027,11.8469;-1.2722,-4.1312,10.3236;-1.3252,-5.1923,10.6392;-.2385,-3.943,9.9896;-2.1822,-3.9546,9.1077;-3.2313,-4.1663,9.3923;-1.8738,-4.6729,8.3277;-1.1153,-2.3244,7.732;-.2585,-.5249,6.1955;.6519,-1.151,6.2375;.0728,.5063,6.438;-.8017,-.5415,4.7559;-.057,-.0699,4.0832;-1.712,.0914,4.7032;-1.1469,-1.9421,4.251;-1.8273,-2.4108,4.9835;-.2321,-2.5657,4.2559;-1.7955,-1.9907,2.8645;-2.7342,-1.4031,2.8821;-2.0926,-3.0339,2.6436;-.9081,-1.4813,1.7283;.0502,-2.0323,1.702;-1.3971,-1.6061,.7445;-.6692,-.4104,1.8493;-.2221,-3.1587,7.5669;-1.2047,-1.0089,7.2493;-2.1851,-.5238,7.3222;-2.1849,-2.6533,8.5884;-1.5443,2.9043,9.9175;-2.0932,3.796,9.5608;-.5079,2.9512,9.5488;-1.5216,2.944,11.0235;-2.2004,1.6127,9.4302;-3.2496,1.5786,9.7818;-2.2392,1.6153,8.3264;-1.4828,.3399,9.8803;-2.1318,-.5422,9.7633;-1.2412,.4173,10.9641;-.1689,.0647,9.1529;.5364,.9574,8.6942;.273,-.9345,9.3886;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642783019</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">0.000175353520 0.000050076473 0.020221469790 0.007040798602</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002566244466 0.001710829644</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001944316 -0.000022786 0.000071772 0.000150389 0.000237162 0.000477341 0.001204991 0.001503925 0.002529785 0.003328438 0.003944194 0.004393298 0.005511768 0.006763208 0.007644108 0.008832809 0.009466673 0.010381326 0.011371408 0.013355627 0.015157879 0.016895519 0.022259675 0.023410913 0.027695284 0.028772640 0.032277112 0.032953442 0.034291100 0.034861010 0.036760054 0.037765190 0.046479328 0.047321928 0.048308918 0.051198789 0.052361183 0.053297199 0.054693897 0.058663054 0.058852944 0.062958857 0.066472118 0.067630994 0.070358460 0.073699611 0.074556785 0.076260082 0.076713378 0.078937904 0.082998305 0.083750618 0.086176919 0.089454307 0.095696327 0.096479059 0.100203925 0.107216509 0.109638796 0.112612002 0.114551909 0.122544063 0.128150975 0.134536616 0.136040726 0.138471975 0.142878885 0.144919224 0.156021975 0.162337997 0.167417304 0.170877978 0.175034562 0.185914439 0.189350461 0.196512158 0.207224158 0.210172984 0.216744819 0.223744647 0.234095627 0.249524492 0.255617340 0.272709953 0.284755884 0.301625320 0.309347954 0.354740102 0.413679285 0.424929579 0.466668802 0.492357100 0.548896276 0.554417610 0.598522333 0.638112712 0.683094869 0.700317644 0.744569653 0.749079598 0.767835992 0.774109537 0.781475719 0.789755046 0.804078053 0.816695423 0.836340604 0.851227013 0.851991665 0.855685548 0.863712755 0.869690812 0.885952917 0.896224945 0.900199234 0.905259206 0.907229174 0.920430909 0.936823181 0.946653983 0.966632682 0.972747763 0.976198108 1.033131642 1.573706170 1.688048397</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">162</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64148284" y3="-3.22776181" z3="11.50232733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.56967615" y3="-2.16687705" z3="11.21282605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.96663311" y3="-3.39219306" z3="12.36177706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67726248" y3="-3.41293065" z3="11.84444541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27580134" y3="-4.13130088" z3="10.32887317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3270135" y3="-5.19325942" z3="10.64157533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2402085" y3="-3.93892313" z3="10.00248949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17779649" y3="-3.95531647" z3="9.10698033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22859182" y3="-4.16796206" z3="9.38463297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86381423" y3="-4.67292865" z3="8.32846356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.10544138" y3="-2.32551487" z3="7.73522846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24793761" y3="-0.52901178" z3="6.19533079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.66004494" y3="-1.15870096" z3="6.23442966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08768121" y3="0.50076474" z3="6.43793579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79547722" y3="-0.54221826" z3="4.75744996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05069134" y3="-0.07322057" z3="4.08308647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70307922" y3="0.09476795" z3="4.70787244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14808125" y3="-1.94067643" z3="4.25208774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82829521" y3="-2.40740617" z3="4.98599166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23586562" y3="-2.56800175" z3="4.25326432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80116124" y3="-1.98488471" z3="2.86747678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73814471" y3="-1.39471859" z3="2.88923829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.10189507" y3="-3.0266717" z3="2.64541676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91579812" y3="-1.47548053" z3="1.72954876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04098395" y3="-2.02890746" z3="1.69892877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40806019" y3="-1.59678455" z3="0.74706092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67357981" y3="-0.40563851" z3="1.85233904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21174466" y3="-3.15969582" z3="7.57366618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.19337498" y3="-1.01002118" z3="7.25124215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.17488231" y3="-0.52629829" z3="7.32072218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1778319" y3="-2.65380915" z3="8.58809314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55050372" y3="2.90400145" z3="9.90730069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1078123" y3="3.7910917" z3="9.55184597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51735521" y3="2.95570927" z3="9.53030885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51922383" y3="2.94772863" z3="11.01295234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20256987" y3="1.60666293" z3="9.42979631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24896101" y3="1.56788543" z3="9.78908975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24956496" y3="1.60506634" z3="8.32619909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.47474181" y3="0.33948253" z3="9.87912744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.11971258" y3="-0.54632778" z3="9.76692337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.22840554" y3="0.42083196" z3="10.96160107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16219391" y3="0.06962169" z3="9.14661294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53762737" y3="0.96547564" z3="8.685075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.2859678" y3="-0.92626073" z3="9.38473907">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6415,-3.2278,11.5023;-1.5697,-2.1669,11.2128;-.9666,-3.3922,12.3618;-2.6773,-3.4129,11.8444;-1.2758,-4.1313,10.3289;-1.327,-5.1933,10.6416;-.2402,-3.9389,10.0025;-2.1778,-3.9553,9.107;-3.2286,-4.168,9.3846;-1.8638,-4.6729,8.3285;-1.1054,-2.3255,7.7352;-.2479,-.529,6.1953;.66,-1.1587,6.2344;.0877,.5008,6.4379;-.7955,-.5422,4.7574;-.0507,-.0732,4.0831;-1.7031,.0948,4.7079;-1.1481,-1.9407,4.2521;-1.8283,-2.4074,4.986;-.2359,-2.568,4.2533;-1.8012,-1.9849,2.8675;-2.7381,-1.3947,2.8892;-2.1019,-3.0267,2.6454;-.9158,-1.4755,1.7295;.041,-2.0289,1.6989;-1.4081,-1.5968,.7471;-.6736,-.4056,1.8523;-.2117,-3.1597,7.5737;-1.1934,-1.01,7.2512;-2.1749,-.5263,7.3207;-2.1778,-2.6538,8.5881;-1.5505,2.904,9.9073;-2.1078,3.7911,9.5518;-.5174,2.9557,9.5303;-1.5192,2.9477,11.013;-2.2026,1.6067,9.4298;-3.249,1.5679,9.7891;-2.2496,1.6051,8.3262;-1.4747,.3395,9.8791;-2.1197,-.5463,9.7669;-1.2284,.4208,10.9616;-.1622,.0696,9.1466;.5376,.9655,8.6851;.286,-.9263,9.3847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605641586835</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">0.000385609835 0.000114887702 0.037795240850 0.008768388687</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001669008 0.000000890 0.000089146 0.000116453 0.000393817 0.000491556 0.001225769 0.001481227 0.002515365 0.003328402 0.003934744 0.004366791 0.005515094 0.006762748 0.007628436 0.008809590 0.009471525 0.010237955 0.011362923 0.013317393 0.015153618 0.016895198 0.022263533 0.023406117 0.027693534 0.028775159 0.032273870 0.032949025 0.034287910 0.034861123 0.036760174 0.037765150 0.046479373 0.047319422 0.048312769 0.051198647 0.052360715 0.053297949 0.054695636 0.058655945 0.058850756 0.062957753 0.066472850 0.067632086 0.070365143 0.073696301 0.074559873 0.076254837 0.076715192 0.078935683 0.082998291 0.083747950 0.086171038 0.089459632 0.095700039 0.096482413 0.100205488 0.107216678 0.109629657 0.112611487 0.114535462 0.122541701 0.128151197 0.134536839 0.136036189 0.138471197 0.142880231 0.144921065 0.156024029 0.162337838 0.167419172 0.170871652 0.175031589 0.185917004 0.189352304 0.196511437 0.207230292 0.210173693 0.216741909 0.223744370 0.234101351 0.249516628 0.255608931 0.272732998 0.284720602 0.301629479 0.309349904 0.354741128 0.413678455 0.424933489 0.466676714 0.492366076 0.548897963 0.554426953 0.598525981 0.638117633 0.683088515 0.700317170 0.744570195 0.749079603 0.767839572 0.774111036 0.781475872 0.789746555 0.804082828 0.816699614 0.836361007 0.851233651 0.852006149 0.855686649 0.863713709 0.869684440 0.885955618 0.896222917 0.900206467 0.905259446 0.907235701 0.920433406 0.936793629 0.946655304 0.966615667 0.972746828 0.976175795 1.033133650 1.573701796 1.687991200</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">163</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62942024" y3="-3.22725653" z3="11.49832509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55779711" y3="-2.1661735" z3="11.21043908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95040771" y3="-3.39428363" z3="12.35417297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66436418" y3="-3.4106262" z3="11.84596618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27121527" y3="-4.12996009" z3="10.32209893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32232749" y3="-5.19195372" z3="10.6347764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23788644" y3="-3.93765778" z3="9.99066103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17914168" y3="-3.95177848" z3="9.10507857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22860553" y3="-4.16410672" z3="9.38775714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.86906975" y3="-4.66830674" z3="8.32483087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11140591" y3="-2.32077739" z3="7.7312032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25459014" y3="-0.52424201" z3="6.19215622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65390914" y3="-1.15326798" z3="6.23360388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07976093" y3="0.5061094" z3="6.43429011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79869639" y3="-0.5389432" z3="4.75263402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04981023" y3="-0.07503587" z3="4.07878804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70344799" y3="0.10186237" z3="4.69900835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15696027" y3="-1.93754729" z3="4.25110763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84457554" y3="-2.39605108" z3="4.98340702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2491129" y3="-2.57119632" z3="4.26097494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.80212301" y3="-1.98409625" z3="2.86285645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73088528" y3="-1.38034986" z3="2.87358089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.11611934" y3="-3.02350348" z3="2.6477962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90265279" y3="-1.49730756" z3="1.72625161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04521284" y3="-2.0667027" z3="1.7057737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39140941" y3="-1.61823058" z3="0.7418434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.64399709" y3="-0.4302743" z3="1.84196002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.21744029" y3="-3.15479544" z3="7.56774877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20169425" y3="-1.00654311" z3="7.24615227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18151578" y3="-0.52059783" z3="7.3197474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18133184" y3="-2.64969125" z3="8.58767859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.55276401" y3="2.90343295" z3="9.92503198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10751366" y3="3.79251034" z3="9.57104911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51733922" y3="2.95706763" z3="9.55415615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52796773" y3="2.94133414" z3="11.03112262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20276205" y3="1.60894593" z3="9.43689582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25074937" y3="1.56807982" z3="9.79126431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24448697" y3="1.61364479" z3="8.33312927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.4767221" y3="0.3392976" z3="9.88235932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12021367" y3="-0.54652191" z3="9.76438141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23333281" y3="0.41532169" z3="10.96572268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16377079" y3="0.07353455" z3="9.15154451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53450518" y3="0.97046957" z3="8.69084362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.28387635" y3="-0.92444468" z3="9.38220306">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6294,-3.2273,11.4983;-1.5578,-2.1662,11.2104;-.9504,-3.3943,12.3542;-2.6644,-3.4106,11.846;-1.2712,-4.13,10.3221;-1.3223,-5.192,10.6348;-.2379,-3.9377,9.9907;-2.1791,-3.9518,9.1051;-3.2286,-4.1641,9.3878;-1.8691,-4.6683,8.3248;-1.1114,-2.3208,7.7312;-.2546,-.5242,6.1922;.6539,-1.1533,6.2336;.0798,.5061,6.4343;-.7987,-.5389,4.7526;-.0498,-.075,4.0788;-1.7034,.1019,4.699;-1.157,-1.9375,4.2511;-1.8446,-2.3961,4.9834;-.2491,-2.5712,4.261;-1.8021,-1.9841,2.8629;-2.7309,-1.3803,2.8736;-2.1161,-3.0235,2.6478;-.9027,-1.4973,1.7263;.0452,-2.0667,1.7058;-1.3914,-1.6182,.7418;-.644,-.4303,1.842;-.2174,-3.1548,7.5677;-1.2017,-1.0065,7.2462;-2.1815,-.5206,7.3197;-2.1813,-2.6497,8.5877;-1.5528,2.9034,9.925;-2.1075,3.7925,9.571;-.5173,2.9571,9.5542;-1.528,2.9413,11.0311;-2.2028,1.6089,9.4369;-3.2507,1.5681,9.7913;-2.2445,1.6136,8.3331;-1.4767,.3393,9.8824;-2.1202,-.5465,9.7644;-1.2333,.4153,10.9657;-.1638,.0735,9.1515;.5345,.9705,8.6908;.2839,-.9244,9.3822;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605641078901</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">0.000511227977 0.000128648024 0.038538998347 0.008743710616</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001482523 0.000030223 0.000067589 0.000094844 0.000324180 0.000499135 0.001237229 0.001482952 0.002513582 0.003327551 0.003937860 0.004364986 0.005505536 0.006747651 0.007613504 0.008799885 0.009493741 0.010193544 0.011362463 0.013318372 0.015153240 0.016894513 0.022265901 0.023402717 0.027692422 0.028774500 0.032268827 0.032948741 0.034284528 0.034860759 0.036759117 0.037764980 0.046479778 0.047318037 0.048313200 0.051199029 0.052361073 0.053296133 0.054695672 0.058656593 0.058849603 0.062964884 0.066475313 0.067645437 0.070366163 0.073687635 0.074560826 0.076257906 0.076714674 0.078940085 0.082999378 0.083741747 0.086165662 0.089460073 0.095706991 0.096483956 0.100207738 0.107216611 0.109622080 0.112611250 0.114524351 0.122540686 0.128151931 0.134537388 0.136035093 0.138470862 0.142880102 0.144923856 0.156025607 0.162338591 0.167419653 0.170874096 0.175031340 0.185918632 0.189351020 0.196516390 0.207229097 0.210173393 0.216743336 0.223756816 0.234089621 0.249510241 0.255606066 0.272756668 0.284676876 0.301612908 0.309348750 0.354750107 0.413682371 0.424938821 0.466691324 0.492378222 0.548912936 0.554438997 0.598528029 0.638121567 0.683090533 0.700316829 0.744570588 0.749080062 0.767842925 0.774118581 0.781476833 0.789743404 0.804086824 0.816702285 0.836376164 0.851237142 0.852016842 0.855692346 0.863715799 0.869684229 0.885977191 0.896223240 0.900220028 0.905262878 0.907239288 0.920433799 0.936784915 0.946659377 0.966611639 0.972753097 0.976168844 1.033137812 1.573703005 1.687986979</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">164</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62995385" y3="-3.22581175" z3="11.49752304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55549366" y3="-2.16564289" z3="11.20680756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.95190875" y3="-3.39233148" z3="12.35417553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66538073" y3="-3.40555294" z3="11.8449909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27353195" y3="-4.13221273" z3="10.32364503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32643846" y3="-5.19334962" z3="10.63878852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23975132" y3="-3.94262447" z3="9.99155718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1814779" y3="-3.95540182" z3="9.1063422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23083349" y3="-4.16821538" z3="9.38892667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87095631" y3="-4.67228405" z3="8.32635115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11453253" y3="-2.32383675" z3="7.73260823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25801678" y3="-0.52427615" z3="6.19614928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6527188" y3="-1.1499331" z3="6.23889744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07272422" y3="0.5072031" z3="6.43821339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.80094683" y3="-0.54175684" z3="4.7563114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05648821" y3="-0.06877899" z3="4.08386842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71223884" y3="0.08974733" z3="4.70346044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14368977" y3="-1.9429352" z3="4.25132324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82153937" y3="-2.41366384" z3="4.98487761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22744617" y3="-2.56439993" z3="4.2539322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79504709" y3="-1.99243367" z3="2.86614825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73539405" y3="-1.40732847" z3="2.88608986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="-2.08965941" y3="-3.03623139" z3="2.6452855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.91147029" y3="-1.47955003" z3="1.72853219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04827765" y3="-2.0281637" z3="1.69977815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40222613" y3="-1.60458647" z3="0.74569013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.67511883" y3="-0.40808839" z3="1.85010558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22085181" y3="-3.15762611" z3="7.56764339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20433195" y3="-1.00829619" z3="7.25006918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18508742" y3="-0.52387706" z3="7.32257012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18439814" y3="-2.65358753" z3="8.58830998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54324578" y3="2.90539563" z3="9.91479649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09314597" y3="3.79631112" z3="9.55781384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.50741681" y3="2.95211853" z3="9.54432896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.51873896" y3="2.94664981" z3="11.02078034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.19985356" y3="1.6127738" z3="9.43056424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.24839248" y3="1.57894038" z3="9.78398341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24054472" y3="1.61399704" z3="8.32672338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48103107" y3="0.34079045" z3="9.8809117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12940548" y3="-0.54172888" z3="9.76518176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23838385" y3="0.41930746" z3="10.96430328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16829931" y3="0.06576793" z3="9.1524558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53689637" y3="0.95846459" z3="8.69341215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27368919" y3="-0.93357405" z3="9.38814574">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.63,-3.2258,11.4975;-1.5555,-2.1656,11.2068;-.9519,-3.3923,12.3542;-2.6654,-3.4056,11.845;-1.2735,-4.1322,10.3236;-1.3264,-5.1933,10.6388;-.2398,-3.9426,9.9916;-2.1815,-3.9554,9.1063;-3.2308,-4.1682,9.3889;-1.871,-4.6723,8.3264;-1.1145,-2.3238,7.7326;-.258,-.5243,6.1961;.6527,-1.1499,6.2389;.0727,.5072,6.4382;-.8009,-.5418,4.7563;-.0565,-.0688,4.0839;-1.7122,.0897,4.7035;-1.1437,-1.9429,4.2513;-1.8215,-2.4137,4.9849;-.2274,-2.5644,4.2539;-1.795,-1.9924,2.8661;-2.7354,-1.4073,2.8861;-2.0897,-3.0362,2.6453;-.9115,-1.4796,1.7285;.0483,-2.0282,1.6998;-1.4022,-1.6046,.7457;-.6751,-.4081,1.8501;-.2209,-3.1576,7.5676;-1.2043,-1.0083,7.2501;-2.1851,-.5239,7.3226;-2.1844,-2.6536,8.5883;-1.5432,2.9054,9.9148;-2.0931,3.7963,9.5578;-.5074,2.9521,9.5443;-1.5187,2.9466,11.0208;-2.1999,1.6128,9.4306;-3.2484,1.5789,9.784;-2.2405,1.614,8.3267;-1.481,.3408,9.8809;-2.1294,-.5417,9.7652;-1.2384,.4193,10.9643;-.1683,.0658,9.1525;.5369,.9585,8.6934;.2737,-.9336,9.3881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642573807</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">0.000287856722 0.000076365410 0.010749845753 0.003136291369</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001563277720 0.001042185146</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001824597 0.000040782 0.000062585 0.000158187 0.000329754 0.000463525 0.001240282 0.001474363 0.002450119 0.003317927 0.003931439 0.004340408 0.005518026 0.006759493 0.007597272 0.008811373 0.009556041 0.010073193 0.011358908 0.013316323 0.015149757 0.016894374 0.022278472 0.023410801 0.027686705 0.028782546 0.032265805 0.032964034 0.034277788 0.034869236 0.036754839 0.037771132 0.046484853 0.047314348 0.048343864 0.051201337 0.052364443 0.053297317 0.054696026 0.058644606 0.058861359 0.062990840 0.066472804 0.067674132 0.070373693 0.073683091 0.074558407 0.076255704 0.076703265 0.078942456 0.083008859 0.083740808 0.086162398 0.089464414 0.095717999 0.096466229 0.100209640 0.107216362 0.109621856 0.112612907 0.114544005 0.122546121 0.128151274 0.134541517 0.136032031 0.138471409 0.142888449 0.144923964 0.156028564 0.162339062 0.167420670 0.170878544 0.175033115 0.185927020 0.189351127 0.196518166 0.207240381 0.210179459 0.216736616 0.223773756 0.234069579 0.249511504 0.255606663 0.272735532 0.284632399 0.301621209 0.309356157 0.354771720 0.413696193 0.424966779 0.466712380 0.492378454 0.548931165 0.554457437 0.598538119 0.638140431 0.683109100 0.700308883 0.744573963 0.749081167 0.767859294 0.774123199 0.781476344 0.789737257 0.804095370 0.816708455 0.836427609 0.851242298 0.852046515 0.855717168 0.863714381 0.869682879 0.885995064 0.896220230 0.900224540 0.905240594 0.907253090 0.920440006 0.936742377 0.946683220 0.966591738 0.972757325 0.976155413 1.033124000 1.573701176 1.687951332</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">165</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62463971" y3="-3.22462486" z3="11.49874741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5483853" y3="-2.16475999" z3="11.20711236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94500287" y3="-3.39199486" z3="12.35390142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65948594" y3="-3.40205525" z3="11.84854759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27272286" y3="-4.13247926" z3="10.32457953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32697804" y3="-5.19339222" z3="10.64020861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23908398" y3="-3.94539046" z3="9.98996563">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18300665" y3="-3.95455647" z3="9.10910688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23220291" y3="-4.16485308" z3="9.39427546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87603359" y3="-4.67317285" z3="8.32897371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11433338" y3="-2.32539476" z3="7.73347047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25599771" y3="-0.52774575" z3="6.19579181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65296166" y3="-1.15597793" z3="6.23752969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07752212" y3="0.50261775" z3="6.43889554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79912549" y3="-0.54199493" z3="4.75608246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05271341" y3="-0.07200148" z3="4.083898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70759898" y3="0.0935548" z3="4.7035284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14815811" y3="-1.94122469" z3="4.25037965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82979992" y3="-2.40841933" z3="4.98266145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23515351" y3="-2.56734809" z3="4.25472239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.7970497" y3="-1.98715884" z3="2.86387269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73384164" y3="-1.39657862" z3="2.88186623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09749053" y3="-3.02914559" z3="2.64248076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90814647" y3="-1.47991034" z3="1.72789574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04818681" y3="-2.03423191" z3="1.70098913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39770703" y3="-1.6022703" z3="0.74417475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66545345" y3="-0.41005576" z3="1.8496902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22134216" y3="-3.1602097" z3="7.56956816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20333033" y3="-1.01059287" z3="7.24918472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18348596" y3="-0.52487786" z3="7.32162199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18443766" y3="-2.65328048" z3="8.58979204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54763728" y3="2.90467082" z3="9.91431444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09892401" y3="3.79480757" z3="9.55747916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51198955" y3="2.95314816" z3="9.54376371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52311439" y3="2.94585266" z3="11.02024807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20217291" y3="1.61102927" z3="9.42999653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25070823" y3="1.5755772" z3="9.78310424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24253982" y3="1.61208077" z3="8.32615527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48171376" y3="0.34019444" z3="9.8806091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12883944" y3="-0.54329942" z3="9.76422921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24004977" y3="0.41883381" z3="10.96423714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16780657" y3="0.06710295" z3="9.15314739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53557339" y3="0.96049293" z3="8.69312512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27559725" y3="-0.93157785" z3="9.3884486">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6246,-3.2246,11.4987;-1.5484,-2.1648,11.2071;-.945,-3.392,12.3539;-2.6595,-3.4021,11.8485;-1.2727,-4.1325,10.3246;-1.327,-5.1934,10.6402;-.2391,-3.9454,9.99;-2.183,-3.9546,9.1091;-3.2322,-4.1649,9.3943;-1.876,-4.6732,8.329;-1.1143,-2.3254,7.7335;-.256,-.5277,6.1958;.653,-1.156,6.2375;.0775,.5026,6.4389;-.7991,-.542,4.7561;-.0527,-.072,4.0839;-1.7076,.0936,4.7035;-1.1482,-1.9412,4.2504;-1.8298,-2.4084,4.9827;-.2352,-2.5673,4.2547;-1.797,-1.9872,2.8639;-2.7338,-1.3966,2.8819;-2.0975,-3.0291,2.6425;-.9081,-1.4799,1.7279;.0482,-2.0342,1.701;-1.3977,-1.6023,.7442;-.6655,-.4101,1.8497;-.2213,-3.1602,7.5696;-1.2033,-1.0106,7.2492;-2.1835,-.5249,7.3216;-2.1844,-2.6533,8.5898;-1.5476,2.9047,9.9143;-2.0989,3.7948,9.5575;-.512,2.9531,9.5438;-1.5231,2.9459,11.0202;-2.2022,1.611,9.43;-3.2507,1.5756,9.7831;-2.2425,1.6121,8.3262;-1.4817,.3402,9.8806;-2.1288,-.5433,9.7642;-1.24,.4188,10.9642;-.1678,.0671,9.1531;.5356,.9605,8.6931;.2756,-.9316,9.3884;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605643130453</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">0.000111903271 0.000027995326 0.011096817303 0.004521424557</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004021330168 0.002680886778</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001436615 0.000013065 0.000098360 0.000107064 0.000207599 0.000475440 0.001202388 0.001361481 0.002426313 0.003309546 0.003880329 0.004080088 0.005489848 0.006740759 0.007391697 0.008767288 0.009341319 0.009726318 0.011356939 0.013230020 0.015134979 0.016903675 0.022277457 0.023421383 0.027686969 0.028776673 0.032249481 0.032984689 0.034257993 0.034871232 0.036751415 0.037774256 0.046485877 0.047313732 0.048372715 0.051203035 0.052363749 0.053279721 0.054678384 0.058643752 0.058860015 0.062993819 0.066475069 0.067683370 0.070370180 0.073663554 0.074562202 0.076234494 0.076695604 0.078926671 0.083011693 0.083710027 0.086130172 0.089456476 0.095733866 0.096473748 0.100211007 0.107214510 0.109602602 0.112611369 0.114533236 0.122536351 0.128150226 0.134543837 0.136018523 0.138469017 0.142886506 0.144923586 0.156032240 0.162340226 0.167421186 0.170861487 0.175026875 0.185933157 0.189350297 0.196524486 0.207225711 0.210165273 0.216740177 0.223771773 0.234039777 0.249501457 0.255611080 0.272740602 0.284356769 0.301530120 0.309352364 0.354768252 0.413705274 0.424970137 0.466724163 0.492392975 0.548925816 0.554454392 0.598546975 0.638146892 0.683112394 0.700300890 0.744574891 0.749082745 0.767861183 0.774126659 0.781475859 0.789708214 0.804096493 0.816711555 0.836415800 0.851237219 0.852073925 0.855710168 0.863713604 0.869664958 0.885987579 0.896222295 0.900213752 0.905242297 0.907253747 0.920439188 0.936733685 0.946692838 0.966587576 0.972754019 0.976067040 1.033108528 1.573664703 1.687547226</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">166</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62685945" y3="-3.21774891" z3="11.50505223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55278641" y3="-2.15842326" z3="11.21146901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94725563" y3="-3.38201699" z3="12.36098706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66177907" y3="-3.39636989" z3="11.85499259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27254749" y3="-4.12739557" z3="10.33297528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32536375" y3="-5.18765485" z3="10.65130542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23926942" y3="-3.93909646" z3="9.99878622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18225419" y3="-3.95398888" z3="9.11635297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23157965" y3="-4.1636683" z3="9.40169868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87436931" y3="-4.67505072" z3="8.33924377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11372226" y3="-2.32940452" z3="7.73482155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25447547" y3="-0.53480152" z3="6.1933137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.6524811" y3="-1.16612457" z3="6.23365835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.08243765" y3="0.49419353" z3="6.43794339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79805278" y3="-0.54440288" z3="4.75369426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05150039" y3="-0.07261281" z3="4.08280721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7061706" y3="0.09182771" z3="4.70342641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14781969" y3="-1.94194533" z3="4.24365965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82885904" y3="-2.41137479" z3="4.97511639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.234835" y3="-2.56820624" z3="4.24498328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79759546" y3="-1.98330126" z3="2.85745765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73455517" y3="-1.39291948" z3="2.87793085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09783175" y3="-3.02460685" z3="2.63271369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90941397" y3="-1.47178445" z3="1.72280015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04740481" y3="-2.02536079" z3="1.69391306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39914111" y3="-1.59120489" z3="0.738726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66748451" y3="-0.40200869" z3="1.84806283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.2206013" y3="-3.16478795" z3="7.57396034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20297735" y3="-1.01635146" z3="7.24623925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.18243694" y3="-0.52938691" z3="7.31858625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.1839067" y3="-2.65446247" z3="8.59257509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.54964689" y3="2.90084057" z3="9.917946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1004244" y3="3.79124423" z3="9.56105837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51270166" y3="2.95119481" z3="9.55098244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52909242" y3="2.93963718" z3="11.02412286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.2014396" y3="1.60777136" z3="9.42852447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.25105448" y3="1.57048338" z3="9.77841948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23841445" y3="1.61136995" z3="8.32456433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48094652" y3="0.33660448" z3="9.87840401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12706574" y3="-0.54725653" z3="9.76021557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.24052642" y3="0.41390063" z3="10.96221698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16675161" y3="0.06584558" z3="9.15132351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53410607" y3="0.96045374" z3="8.68971883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27871662" y3="-0.93226164" z3="9.38562339">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6269,-3.2177,11.5051;-1.5528,-2.1584,11.2115;-.9473,-3.382,12.361;-2.6618,-3.3964,11.855;-1.2725,-4.1274,10.333;-1.3254,-5.1877,10.6513;-.2393,-3.9391,9.9988;-2.1823,-3.954,9.1164;-3.2316,-4.1637,9.4017;-1.8744,-4.6751,8.3392;-1.1137,-2.3294,7.7348;-.2545,-.5348,6.1933;.6525,-1.1661,6.2337;.0824,.4942,6.4379;-.7981,-.5444,4.7537;-.0515,-.0726,4.0828;-1.7062,.0918,4.7034;-1.1478,-1.9419,4.2437;-1.8289,-2.4114,4.9751;-.2348,-2.5682,4.245;-1.7976,-1.9833,2.8575;-2.7346,-1.3929,2.8779;-2.0978,-3.0246,2.6327;-.9094,-1.4718,1.7228;.0474,-2.0254,1.6939;-1.3991,-1.5912,.7387;-.6675,-.402,1.8481;-.2206,-3.1648,7.574;-1.203,-1.0164,7.2462;-2.1824,-.5294,7.3186;-2.1839,-2.6545,8.5926;-1.5496,2.9008,9.9179;-2.1004,3.7912,9.5611;-.5127,2.9512,9.551;-1.5291,2.9396,11.0241;-2.2014,1.6078,9.4285;-3.2511,1.5705,9.7784;-2.2384,1.6114,8.3246;-1.4809,.3366,9.8784;-2.1271,-.5473,9.7602;-1.2405,.4139,10.9622;-.1668,.0658,9.1513;.5341,.9605,8.6897;.2787,-.9323,9.3856;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605642305722</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">0.000480283710 0.000108262000 0.011322587088 0.004200782424</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001374564 0.000043342 0.000120630 0.000132888 0.000358959 0.000548912 0.001100352 0.001337401 0.002408093 0.003265007 0.003730969 0.004032619 0.005487927 0.006752188 0.007254190 0.008764677 0.009100406 0.009684430 0.011358864 0.013204832 0.015130711 0.016915828 0.022278725 0.023433167 0.027687006 0.028778772 0.032248665 0.032997412 0.034257193 0.034871168 0.036750983 0.037778301 0.046482372 0.047314632 0.048393590 0.051203718 0.052364492 0.053280486 0.054662159 0.058639363 0.058860539 0.062997964 0.066473158 0.067686860 0.070378865 0.073653325 0.074550971 0.076230422 0.076674245 0.078912941 0.083016392 0.083699873 0.086103577 0.089462313 0.095745222 0.096472292 0.100209310 0.107213697 0.109579696 0.112607896 0.114517041 0.122530726 0.128151353 0.134545429 0.136009630 0.138469230 0.142885522 0.144925589 0.156033154 0.162338669 0.167422901 0.170845411 0.175026353 0.185938798 0.189350017 0.196524239 0.207224886 0.210163304 0.216736846 0.223760400 0.233997836 0.249501577 0.255611411 0.272747624 0.284092919 0.301450746 0.309349879 0.354767031 0.413701936 0.424976013 0.466733301 0.492394380 0.548914413 0.554464853 0.598549608 0.638154290 0.683129384 0.700301567 0.744576527 0.749083064 0.767864461 0.774128709 0.781475459 0.789694016 0.804098086 0.816714442 0.836421966 0.851221259 0.852067194 0.855716314 0.863714039 0.869652379 0.886005863 0.896221497 0.900222286 0.905243410 0.907258850 0.920439309 0.936719504 0.946692432 0.966577590 0.972755856 0.976006557 1.033108032 1.573664415 1.687469331</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62721891" y3="-3.22378972" z3="11.4996011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5521614" y3="-2.16378628" z3="11.20826104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.94804253" y3="-3.39035818" z3="12.35531978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.66214289" y3="-3.40288775" z3="11.8484744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27294396" y3="-4.13096964" z3="10.3255663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32625326" y3="-5.19201237" z3="10.6410226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.23920592" y3="-3.94259255" z3="9.99210261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18227789" y3="-3.95408891" z3="9.10924998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23165258" y3="-4.16475198" z3="9.39359159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.87425576" y3="-4.67278132" z3="8.32968775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.11372711" y3="-2.32514781" z3="7.73335076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.25569695" y3="-0.52762689" z3="6.19519783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.65324872" y3="-1.1559038" z3="6.23638961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.07801673" y3="0.50271822" z3="6.43801143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.79990026" y3="-0.54210908" z3="4.75594179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05431438" y3="-0.07153663" z3="4.08330818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70879932" y3="0.09287958" z3="4.70411088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14830127" y3="-1.94148995" z3="4.25006105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82983319" y3="-2.40914938" z3="4.98217639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.234995" y3="-2.56720831" z3="4.25439397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.79695125" y3="-1.98760268" z3="2.86341215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.73410265" y3="-1.39749954" z3="2.88123725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.09675826" y3="-3.02976558" z3="2.64185262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.90808104" y3="-1.47974078" z3="1.72763354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04873077" y3="-2.03336453" z3="1.70105227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39726515" y3="-1.60252748" z3="0.74376598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.66625941" y3="-0.40964207" z3="1.84942046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.22088858" y3="-3.15994455" z3="7.56923085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.20221653" y3="-1.00986026" z3="7.24964818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.1826488" y3="-0.52459107" z3="7.3214985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.18384347" y3="-2.65294124" z3="8.58944595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.5472961" y3="2.90359831" z3="9.91580766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09908985" y3="3.79392935" z3="9.56016195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.51192691" y3="2.95256527" z3="9.5444626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.52188718" y3="2.94377714" z3="11.02177042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.20189006" y3="1.61028408" z3="9.43080319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.2501828" y3="1.57431954" z3="9.78469601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24312541" y3="1.61233972" z3="8.32698883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.48073168" y3="0.33920613" z3="9.87983445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.12805498" y3="-0.54422947" z3="9.76405434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.23756667" y3="0.41743609" z3="10.96311298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.16776087" y3="0.06663169" z3="9.15019363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.53487595" y3="0.96091572" z3="8.69016678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.27701629" y3="-0.93131373" z3="9.38630323">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-1.6272,-3.2238,11.4996;-1.5522,-2.1638,11.2083;-.948,-3.3904,12.3553;-2.6621,-3.4029,11.8485;-1.2729,-4.131,10.3256;-1.3263,-5.192,10.641;-.2392,-3.9426,9.9921;-2.1823,-3.9541,9.1092;-3.2317,-4.1648,9.3936;-1.8743,-4.6728,8.3297;-1.1137,-2.3251,7.7334;-.2557,-.5276,6.1952;.6532,-1.1559,6.2364;.078,.5027,6.438;-.7999,-.5421,4.7559;-.0543,-.0715,4.0833;-1.7088,.0929,4.7041;-1.1483,-1.9415,4.2501;-1.8298,-2.4091,4.9822;-.235,-2.5672,4.2544;-1.797,-1.9876,2.8634;-2.7341,-1.3975,2.8812;-2.0968,-3.0298,2.6419;-.9081,-1.4797,1.7276;.0487,-2.0334,1.7011;-1.3973,-1.6025,.7438;-.6663,-.4096,1.8494;-.2209,-3.1599,7.5692;-1.2022,-1.0099,7.2496;-2.1826,-.5246,7.3215;-2.1838,-2.6529,8.5894;-1.5473,2.9036,9.9158;-2.0991,3.7939,9.5602;-.5119,2.9526,9.5445;-1.5219,2.9438,11.0218;-2.2019,1.6103,9.4308;-3.2502,1.5743,9.7847;-2.2431,1.6123,8.327;-1.4807,.3392,9.8798;-2.1281,-.5442,9.7641;-1.2376,.4174,10.9631;-.1678,.0666,9.1502;.5349,.9609,8.6902;.277,-.9313,9.3863;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.605643237141</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-57.14728808 18.37055525 28.88646218 34.81753542 38.49696417 52.72089370 61.00549082 80.97825011 98.33170991 107.48176718 110.95654474 124.61785747 134.55987681 167.59933878 194.90538342 217.42247951 233.40833038 238.35716902 244.32837155 275.65052609 296.11135456 297.26755551 310.02637054 366.94123305 377.52482526 406.14185242 433.75522976 453.06045523 519.57926735 534.98315746 647.19814473 691.43122943 748.19205031 749.38611375 772.61038730 788.09574173 792.98768852 800.18359028 830.09114968 847.67220793 875.32304783 885.05510418 896.40524838 927.68646839 934.66557159 944.03815389 962.16157461 984.52153141 1011.48981756 1020.72135484 1039.23707965 1075.17371633 1092.60313431 1116.06371440 1116.74433643 1120.90384604 1134.76825383 1135.67314979 1146.27756563 1183.47061909 1189.23364509 1199.90860644 1234.10979989 1249.81727105 1258.98263473 1298.70717550 1302.83667552 1307.92062590 1331.42451727 1332.83139970 1348.51746215 1364.34916602 1371.67055434 1381.11119338 1387.96217277 1393.58169485 1405.19160627 1414.33009952 1416.85414932 1420.71771260 1425.94483305 1434.39763968 1462.86079727 1465.61629046 1472.21880158 1472.74844537 1480.31085433 1484.17641400 1484.47925168 1485.41207798 1488.68341016 1492.55153677 1494.09553779 1502.71128508 1503.43885577 1508.70265450 1514.95222823 1735.31087190 1773.15689976 2922.63243054 2970.75208066 2986.02377961 2998.15488689 3010.69153746 3013.15912255 3013.69178961 3017.99800659 3020.22967172 3024.09316814 3026.70945570 3028.30254913 3036.41562801 3061.69696508 3073.77158177 3080.03842089 3087.17081168 3093.51684350 3094.76666850 3096.73287992 3101.41710400 3121.86776533 3122.05262600 3122.76481634 3150.72094696 3157.25922027 3163.06683911</array>
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                        <atom elementType="H" id="a38" x3="1.04035837" y3="2.65401137" z3="1.32208146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.43077544" y3="1.33355877" z3="0.35430662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.2643933" y3="0.40271207" z3="0.91887048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.50392484" y3="1.34089389" z3="0.05928445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.61774394" y3="1.26009118" z3="-0.93571167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.20983162" y3="2.25766837" z3="-1.5218127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.73908371" y3="0.29544314" z3="-1.48725526">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.7186,-2.354,.0651;3.5235,-1.2704,.1091;4.5221,-2.5252,-.6741;4.0979,-2.6667,1.0566;2.4501,-3.1144,-.3085;2.6681,-4.1989,-.3756;2.087,-2.794,-1.2988;1.2998,-2.9247,.6806;1.6127,-3.2645,1.6871;.4433,-3.5376,.3491;.0317,-1.0819,-.1467;-1.3721,.9208,-.7395;-1.4323,.3866,-1.7056;-1.0509,1.9544,-.9853;-2.7792,.9774,-.1191;-3.4398,1.578,-.7768;-2.7289,1.5193,.8483;-3.3955,-.4004,.1206;-2.6784,-.9969,.7115;-3.4923,-.9285,-.8476;-4.7482,-.3904,.8387;-4.6315,.0981,1.8259;-5.0509,-1.4341,1.0486;-5.8728,.3022,.0683;-5.9958,-.1473,-.9345;-6.8396,.2171,.5979;-5.664,1.3765,-.0757;-.2511,-1.8045,-1.1053;-.3233,.2549,.0953;-.1605,.6304,1.1124;.9034,-1.5899,.8369;2.7073,3.865,.6658;2.4621,4.7227,1.32;2.2935,4.0508,-.3375;3.8098,3.8106,.5822;2.136,2.5596,1.2188;2.5343,2.3869,2.2372;1.0404,2.654,1.3221;2.4308,1.3336,.3543;2.2644,.4027,.9189;3.5039,1.3409,.0593;1.6177,1.2601,-.9357;1.2098,2.2577,-1.5218;1.7391,.2954,-1.4873;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="3.71859386" y3="-2.35397519" z3="0.06506809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="3.52348722" y3="-1.27041038" z3="0.10912086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="4.5221178" y3="-2.52522262" z3="-0.67405548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="4.09792855" y3="-2.66667829" z3="1.05662157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="2.45012773" y3="-3.11443732" z3="-0.30847561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.66809495" y3="-4.19894239" z3="-0.37559716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="2.0870348" y3="-2.79400687" z3="-1.29882209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="1.29980278" y3="-2.92469866" z3="0.68064123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="1.61271497" y3="-3.2644983" z3="1.68713937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.44331911" y3="-3.53756267" z3="0.34905846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.03174205" y3="-1.08191058" z3="-0.14670548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.37211789" y3="0.92084514" z3="-0.73946044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.4323437" y3="0.3865526" z3="-1.70564634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.05094909" y3="1.95444272" z3="-0.98534852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77917049" y3="0.97738249" z3="-0.1191126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43982183" y3="1.57800307" z3="-0.77681119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.72890651" y3="1.51926213" z3="0.8482728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.39547369" y3="-0.40040191" z3="0.12056622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.67842282" y3="-0.99686109" z3="0.71154716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.49232761" y3="-0.92849256" z3="-0.84763322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.74819515" y3="-0.39037939" z3="0.83869753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.63147519" y3="0.09806513" z3="1.82591108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.05092361" y3="-1.43411855" z3="1.04855562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.87280105" y3="0.30221561" z3="0.06825561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-5.99577991" y3="-0.14732235" z3="-0.93448387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-6.8395713" y3="0.21713951" z3="0.59786904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.6639735" y3="1.37650442" z3="-0.07567356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.25105275" y3="-1.80453151" z3="-1.10526047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.32329826" y3="0.25493332" z3="0.0953166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.16051143" y3="0.63038043" z3="1.11238887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.90343586" y3="-1.58991593" z3="0.83694943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="2.70727689" y3="3.86502945" z3="0.6658115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="2.46214093" y3="4.72266448" z3="1.32004395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="2.29351544" y3="4.05078203" z3="-0.33747396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="3.80976093" y3="3.81064342" z3="0.58223709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="2.13604438" y3="2.55955924" z3="1.2188262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.53426408" y3="2.38691209" z3="2.23719021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.04035837" y3="2.65401137" z3="1.32208146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.43077544" y3="1.33355877" z3="0.35430662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.2643933" y3="0.40271207" z3="0.91887048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.50392484" y3="1.34089389" z3="0.05928445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.61774394" y3="1.26009118" z3="-0.93571167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.20983162" y3="2.25766837" z3="-1.5218127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.73908371" y3="0.29544314" z3="-1.48725526">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.7186,-2.354,.0651;3.5235,-1.2704,.1091;4.5221,-2.5252,-.6741;4.0979,-2.6667,1.0566;2.4501,-3.1144,-.3085;2.6681,-4.1989,-.3756;2.087,-2.794,-1.2988;1.2998,-2.9247,.6806;1.6127,-3.2645,1.6871;.4433,-3.5376,.3491;.0317,-1.0819,-.1467;-1.3721,.9208,-.7395;-1.4323,.3866,-1.7056;-1.0509,1.9544,-.9853;-2.7792,.9774,-.1191;-3.4398,1.578,-.7768;-2.7289,1.5193,.8483;-3.3955,-.4004,.1206;-2.6784,-.9969,.7115;-3.4923,-.9285,-.8476;-4.7482,-.3904,.8387;-4.6315,.0981,1.8259;-5.0509,-1.4341,1.0486;-5.8728,.3022,.0683;-5.9958,-.1473,-.9345;-6.8396,.2171,.5979;-5.664,1.3765,-.0757;-.2511,-1.8045,-1.1053;-.3233,.2549,.0953;-.1605,.6304,1.1124;.9034,-1.5899,.8369;2.7073,3.865,.6658;2.4621,4.7227,1.32;2.2935,4.0508,-.3375;3.8098,3.8106,.5822;2.136,2.5596,1.2188;2.5343,2.3869,2.2372;1.0404,2.654,1.3221;2.4308,1.3336,.3543;2.2644,.4027,.9189;3.5039,1.3409,.0593;1.6177,1.2601,-.9357;1.2098,2.2577,-1.5218;1.7391,.2954,-1.4873;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605643237141</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393430586759</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.212212650382</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">0.411477700184</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415254438461</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.190388798680</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-774.263204649305</scalar>
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               <bondArray>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" 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 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
