<?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="-3.37413772" y3="-2.35619845" z3="10.74813345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33571224" y3="-3.43299453" z3="10.51269936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62766141" y3="-2.23180131" z3="11.81706812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3580076" y3="-1.96122238" z3="10.58845999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38498624" y3="-1.63682942" z3="9.85954717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.38356228" y3="-0.55520876" z3="10.09337441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.40660714" y3="-2.00640941" z3="10.07941494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1392446" y3="-1.81097048" z3="8.36087766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96208561" y3="-1.32518734" z3="7.80196125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11961226" y3="-2.88480223" z3="8.10631216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83399492" y3="-2.03807062" z3="7.73032555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.49685145" y3="-2.01549047" z3="6.78687034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.50994861" y3="-3.0470292" z3="7.18603845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.42677341" y3="-1.53247832" z3="7.14906341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.53073236" y3="-2.07947147" z3="5.25101235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46159064" y3="-2.58871271" z3="4.92181257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.58674072" y3="-1.04647533" z3="4.85373251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67350465" y3="-2.79894564" z3="4.64168313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58708818" y3="-2.220551" z3="4.87308499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80394007" y3="-3.76823689" z3="5.15610759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.58882882" y3="-3.03536537" z3="3.13082304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.46885511" y3="-3.62508353" z3="2.8100484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29719678" y3="-3.6611169" z3="2.9050208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.5219195" y3="-1.75558154" z3="2.29711647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.38048105" y3="-1.0965245" z3="2.52224943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.3969978" y3="-1.18220729" z3="2.50947044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53736476" y3="-1.97567885" z3="1.21382654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.94223208" y3="-3.24366259" z3="7.95112047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.68507822" y3="-1.30146376" z3="7.37151445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.87314929" y3="-0.2790929" z3="7.01988707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.94945311" y3="-1.20765357" z3="7.93465295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.01494909" y3="2.86431828" z3="9.6895734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.62683836" y3="3.80727723" z3="9.26140998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.00154792" y3="2.96706172" z3="10.79125591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.07214179" y3="2.76519023" z3="9.38111205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19468023" y3="1.65878405" z3="9.23684312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.19959064" y3="1.59825799" z3="8.1338742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.86330026" y3="1.77758866" z3="9.52689025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.70422341" y3="0.33736711" z3="9.79736887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73752401" y3="0.13880746" z3="9.46733613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72266637" y3="0.39970131" z3="10.9086796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.1955613" y3="-0.84755785" z3="9.44125804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.4103335" y3="-0.70165899" z3="9.29706363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.21271992" y3="-1.83523309" z3="9.77639821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.3741,-2.3562,10.7481;-3.3357,-3.433,10.5127;-3.6277,-2.2318,11.8171;-2.358,-1.9612,10.5885;-4.385,-1.6368,9.8595;-4.3836,-.5552,10.0934;-5.4066,-2.0064,10.0794;-4.1392,-1.811,8.3609;-4.9621,-1.3252,7.802;-4.1196,-2.8848,8.1063;-1.834,-2.0381,7.7303;.4969,-2.0155,6.7869;.5099,-3.047,7.186;1.4268,-1.5325,7.1491;.5307,-2.0795,5.251;1.4616,-2.5887,4.9218;.5867,-1.0465,4.8537;-.6735,-2.7989,4.6417;-1.5871,-2.2206,4.8731;-.8039,-3.7682,5.1561;-.5888,-3.0354,3.1308;-1.4689,-3.6251,2.81;.2972,-3.6611,2.905;-.5219,-1.7556,2.2971;-1.3805,-1.0965,2.5222;.397,-1.1822,2.5095;-.5374,-1.9757,1.2138;-1.9422,-3.2437,7.9511;-.6851,-1.3015,7.3715;-.8731,-.2791,7.0199;-2.9495,-1.2077,7.9347;-1.0149,2.8643,9.6896;-.6268,3.8073,9.2614;-1.0015,2.9671,10.7913;-2.0721,2.7652,9.3811;-.1947,1.6588,9.2368;-.1996,1.5983,8.1339;.8633,1.7776,9.5269;-.7042,.3374,9.7974;-1.7375,.1388,9.4673;-.7227,.3997,10.9087;.1956,-.8476,9.4413;1.4103,-.7017,9.2971;-.2127,-1.8352,9.7764;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606498216010</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001385722464 0.000197588523 0.032948110714 0.008702536290</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005888191 0.000048666 0.000107478 0.000174079 0.000267537 0.000353453 0.000376380 0.000761490 0.001011394 0.001194742 0.001365374 0.002863783 0.003051466 0.003340455 0.003616559 0.004455964 0.005997576 0.006419092 0.006861219 0.007391162 0.008232759 0.010210704 0.012888636 0.016476564 0.020013669 0.020971625 0.024031395 0.026691154 0.028381238 0.029624302 0.032887364 0.033728058 0.035607320 0.037565784 0.039670953 0.042972764 0.045967306 0.047216805 0.049491810 0.049774039 0.051927305 0.052527062 0.054303840 0.057105414 0.058280426 0.058468897 0.065052542 0.066582224 0.069352755 0.072368736 0.075916675 0.077003281 0.077902361 0.078640520 0.080775157 0.083715372 0.086765060 0.097763228 0.098928385 0.103247703 0.108501350 0.112858633 0.113429256 0.114300541 0.115298740 0.117332163 0.128914403 0.134718387 0.137714783 0.142778068 0.145490172 0.153608187 0.157319210 0.170028281 0.172754039 0.177735730 0.189004257 0.190172915 0.196557757 0.203523745 0.209133704 0.210985959 0.227919665 0.247674090 0.256840365 0.293812101 0.303768832 0.345157001 0.357701472 0.417687077 0.425476206 0.465136165 0.531430912 0.536554731 0.588413844 0.610714328 0.618991250 0.648238818 0.746352846 0.747591707 0.749877428 0.753033616 0.771279539 0.778997579 0.781975893 0.784091776 0.792853994 0.794296985 0.806526191 0.808691197 0.815147649 0.826066099 0.839636739 0.848984354 0.857736769 0.864905672 0.878158925 0.894602333 0.899898753 0.906851795 0.919844300 0.921019940 0.936020377 0.965067678 1.452323447 1.567025774</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="-3.37338865" y3="-2.35225436" z3="10.75580384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33284736" y3="-3.42835585" z3="10.51784947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62556636" y3="-2.23079874" z3="11.82545931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35844004" y3="-1.95483542" z3="10.59508837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38685305" y3="-1.63302703" z3="9.87011293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.38789528" y3="-0.5519871" z3="10.1069162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.40733271" y3="-2.00569472" z3="10.0902664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14225618" y3="-1.80298813" z3="8.37063339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96722198" y3="-1.31738616" z3="7.81430782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12156672" y3="-2.87638719" z3="8.11420969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83978306" y3="-2.03061114" z3="7.72737158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.48894619" y3="-2.01056153" z3="6.77726008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.50122962" y3="-3.040373" z3="7.18096548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.41776751" y3="-1.52606002" z3="7.14115515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.53164509" y3="-2.08206027" z3="5.24159012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46538145" y3="-2.5909489" z3="4.92003734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.58748953" y3="-1.05083464" z3="4.83973809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66782228" y3="-2.8069387" z3="4.62959464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58437196" y3="-2.23324051" z3="4.86071738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79416191" y3="-3.77746574" z3="5.14281397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.58003445" y3="-3.0418092" z3="3.11861065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45685488" y3="-3.6356435" z3="2.79660662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30924257" y3="-3.66306674" z3="2.89306789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51883708" y3="-1.76136067" z3="2.2853519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.37942234" y3="-1.1054729" z3="2.5119655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39832459" y3="-1.1846818" z3="2.49639756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53512108" y3="-1.98115133" z3="1.20200055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.94780712" y3="-3.23628681" z3="7.95347772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.69775053" y3="-1.29717077" z3="7.35162526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.8819877" y3="-0.27091623" z3="7.01006682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.95409717" y3="-1.19796031" z3="7.94403645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.021177" y3="2.8611065" z3="9.69124602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.63237645" y3="3.80485436" z3="9.26570282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.02422886" y3="2.96734577" z3="10.79281753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.07325768" y3="2.75466943" z3="9.36769213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18745868" y3="1.65908218" z3="9.25338298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.17471023" y3="1.59613399" z3="8.15051483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.86539802" y3="1.78444396" z3="9.55983836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.70083571" y3="0.336316" z3="9.80714668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73082192" y3="0.13701072" z3="9.46768817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72937591" y3="0.39489907" z3="10.91839946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.20096159" y3="-0.84646314" z3="9.45688015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.41301608" y3="-0.70335514" z3="9.30579711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.2121017" y3="-1.83832698" z3="9.77016846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.3734,-2.3523,10.7558;-3.3328,-3.4284,10.5178;-3.6256,-2.2308,11.8255;-2.3584,-1.9548,10.5951;-4.3869,-1.633,9.8701;-4.3879,-.552,10.1069;-5.4073,-2.0057,10.0903;-4.1423,-1.803,8.3706;-4.9672,-1.3174,7.8143;-4.1216,-2.8764,8.1142;-1.8398,-2.0306,7.7274;.4889,-2.0106,6.7773;.5012,-3.0404,7.181;1.4178,-1.5261,7.1412;.5316,-2.0821,5.2416;1.4654,-2.5909,4.92;.5875,-1.0508,4.8397;-.6678,-2.8069,4.6296;-1.5844,-2.2332,4.8607;-.7942,-3.7775,5.1428;-.58,-3.0418,3.1186;-1.4569,-3.6356,2.7966;.3092,-3.6631,2.8931;-.5188,-1.7614,2.2854;-1.3794,-1.1055,2.512;.3983,-1.1847,2.4964;-.5351,-1.9812,1.202;-1.9478,-3.2363,7.9535;-.6978,-1.2972,7.3516;-.882,-.2709,7.0101;-2.9541,-1.198,7.944;-1.0212,2.8611,9.6912;-.6324,3.8049,9.2657;-1.0242,2.9673,10.7928;-2.0733,2.7547,9.3677;-.1875,1.6591,9.2534;-.1747,1.5961,8.1505;.8654,1.7844,9.5598;-.7008,.3363,9.8071;-1.7308,.137,9.4677;-.7294,.3949,10.9184;.201,-.8465,9.4569;1.413,-.7034,9.3058;-.2121,-1.8383,9.7702;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606477587333</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000538202493 0.000111143028 0.028774493248 0.008708260970</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005455753 0.000043044 0.000103875 0.000159377 0.000267368 0.000321190 0.000371412 0.000769481 0.001012821 0.001187577 0.001369552 0.002857632 0.003065867 0.003336552 0.003610531 0.004454887 0.005983061 0.006421473 0.006860052 0.007394154 0.008232304 0.010209606 0.012888054 0.016473236 0.020013503 0.020971830 0.024031174 0.026691090 0.028381134 0.029623573 0.032887365 0.033726524 0.035607358 0.037565776 0.039670986 0.042971677 0.045966582 0.047216820 0.049491804 0.049773890 0.051927588 0.052529455 0.054308066 0.057105859 0.058280663 0.058468799 0.065051699 0.066581968 0.069352456 0.072368496 0.075915031 0.077003329 0.077904117 0.078640353 0.080775090 0.083715142 0.086763687 0.097763209 0.098928220 0.103248017 0.108501809 0.112858811 0.113430382 0.114300524 0.115298715 0.117332187 0.128914411 0.134718522 0.137714820 0.142777716 0.145491483 0.153608546 0.157319176 0.170028585 0.172754024 0.177735910 0.189004565 0.190175327 0.196557698 0.203529574 0.209150908 0.210988988 0.227929741 0.247684080 0.256840201 0.293812933 0.303771695 0.345156910 0.357707254 0.417688101 0.425477435 0.465138917 0.531431142 0.536561856 0.588413912 0.610716105 0.619004126 0.648240239 0.746365810 0.747593012 0.749900353 0.753051704 0.771279692 0.778998860 0.781988112 0.784094774 0.792854194 0.794312174 0.806526627 0.808692197 0.815153703 0.826067094 0.839655513 0.848984527 0.857736838 0.864906869 0.878176231 0.894606749 0.899900241 0.906853753 0.919848973 0.921019744 0.936020804 0.965067647 1.452385892 1.567026076</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="-3.3692437" y3="-2.34461266" z3="10.76066233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33356171" y3="-3.42080452" z3="10.52256268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61830219" y3="-2.22242455" z3="11.83097048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35321157" y3="-1.95110322" z3="10.59776186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38224442" y3="-1.62133998" z3="9.87775685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.37874853" y3="-0.54045022" z3="10.11506544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.40341479" y3="-1.9903543" z3="10.10068623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14289952" y3="-1.79150794" z3="8.3773794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96920984" y3="-1.30449388" z3="7.82420588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12505409" y3="-2.86491686" z3="8.12082766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.84330917" y3="-2.02304522" z3="7.72371908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.48426735" y3="-2.00477522" z3="6.76930524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.49719493" y3="-3.03401375" z3="7.17440575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.41289337" y3="-1.51949149" z3="7.13250964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.52883974" y3="-2.07847229" z3="5.23399434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46656287" y3="-2.58120364" z3="4.91460868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.57796972" y3="-1.04750535" z3="4.8307023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66423278" y3="-2.81315671" z3="4.62116754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58560724" y3="-2.24588046" z3="4.84926765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78426066" y3="-3.78378125" z3="5.13577528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57071828" y3="-3.05089539" z3="3.11090085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.44199062" y3="-3.65236886" z3="2.78781318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32403754" y3="-3.66587278" z3="2.88954354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.5167972" y3="-1.77226321" z3="2.27433167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.38308216" y3="-1.12231163" z3="2.49637476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39534105" y3="-1.18796298" z3="2.4864791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.52806339" y3="-1.99532915" z3="1.19158669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.95206336" y3="-3.22865467" z3="7.95059988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.70276057" y3="-1.29149411" z3="7.34258861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.88438622" y3="-0.26306772" z3="7.00664622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.95539234" y3="-1.18845322" z3="7.94647495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.03164705" y3="2.8527666" z3="9.69945001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.64020042" y3="3.79997117" z3="9.28399715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.05227349" y3="2.95406414" z3="10.80136877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.07819074" y3="2.74304702" z3="9.35923003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.18652786" y3="1.6562268" z3="9.26904059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.1599063" y3="1.59583998" z3="8.16630686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.86186109" y3="1.78602126" z3="9.58861285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.70103858" y3="0.32977245" z3="9.81281697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72978924" y3="0.13243981" z3="9.46879137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.73337293" y3="0.38059438" z3="10.92420965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.20182209" y3="-0.85004063" z3="9.45680685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.41318728" y3="-0.70493438" z3="9.30425933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.21083787" y3="-1.84437406" z3="9.76080867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.3692,-2.3446,10.7607;-3.3336,-3.4208,10.5226;-3.6183,-2.2224,11.831;-2.3532,-1.9511,10.5978;-4.3822,-1.6213,9.8778;-4.3787,-.5405,10.1151;-5.4034,-1.9904,10.1007;-4.1429,-1.7915,8.3774;-4.9692,-1.3045,7.8242;-4.1251,-2.8649,8.1208;-1.8433,-2.023,7.7237;.4843,-2.0048,6.7693;.4972,-3.034,7.1744;1.4129,-1.5195,7.1325;.5288,-2.0785,5.234;1.4666,-2.5812,4.9146;.578,-1.0475,4.8307;-.6642,-2.8132,4.6212;-1.5856,-2.2459,4.8493;-.7843,-3.7838,5.1358;-.5707,-3.0509,3.1109;-1.442,-3.6524,2.7878;.324,-3.6659,2.8895;-.5168,-1.7723,2.2743;-1.3831,-1.1223,2.4964;.3953,-1.188,2.4865;-.5281,-1.9953,1.1916;-1.9521,-3.2287,7.9506;-.7028,-1.2915,7.3426;-.8844,-.2631,7.0066;-2.9554,-1.1885,7.9465;-1.0316,2.8528,9.6995;-.6402,3.8,9.284;-1.0523,2.9541,10.8014;-2.0782,2.743,9.3592;-.1865,1.6562,9.269;-.1599,1.5958,8.1663;.8619,1.786,9.5886;-.701,.3298,9.8128;-1.7298,.1324,9.4688;-.7334,.3806,10.9242;.2018,-.85,9.4568;1.4132,-.7049,9.3043;-.2108,-1.8444,9.7608;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606485716744</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000433388241 0.000083131888 0.029698595819 0.008688509562</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005618645 0.000037095 0.000111243 0.000187237 0.000268700 0.000353387 0.000507868 0.000771014 0.001012996 0.001192621 0.001392577 0.002861548 0.003078239 0.003341955 0.003609305 0.004456540 0.005993324 0.006421990 0.006860754 0.007394610 0.008233944 0.010209808 0.012888015 0.016475528 0.020013515 0.020972196 0.024031166 0.026691110 0.028381382 0.029624819 0.032887358 0.033730027 0.035607500 0.037565856 0.039671039 0.042974163 0.045967778 0.047216821 0.049491715 0.049773791 0.051927668 0.052529328 0.054307667 0.057106249 0.058280614 0.058468875 0.065052474 0.066581717 0.069352539 0.072368726 0.075917831 0.077003408 0.077904888 0.078642555 0.080775343 0.083714991 0.086766002 0.097763814 0.098928355 0.103248036 0.108502028 0.112858840 0.113430166 0.114300600 0.115298704 0.117332211 0.128914467 0.134718643 0.137714787 0.142779929 0.145491951 0.153608748 0.157319146 0.170028694 0.172755650 0.177736155 0.189005428 0.190179145 0.196557686 0.203536814 0.209149901 0.210990942 0.227928295 0.247687928 0.256854040 0.293813752 0.303773510 0.345156773 0.357710143 0.417688172 0.425477448 0.465139034 0.531431899 0.536564860 0.588414710 0.610716490 0.619006213 0.648240747 0.746367252 0.747593275 0.749906154 0.753054050 0.771279674 0.778999434 0.781987880 0.784095098 0.792854199 0.794314461 0.806526632 0.808692316 0.815154001 0.826067084 0.839659128 0.848984564 0.857737213 0.864906646 0.878180866 0.894607887 0.899901311 0.906853990 0.919850831 0.921020271 0.936021135 0.965068129 1.452414608 1.567026191</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="-3.36387525" y3="-2.34753138" z3="10.75107502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32916281" y3="-3.42189985" z3="10.50407325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61298652" y3="-2.23351034" z3="11.82236738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.34731866" y3="-1.95394062" z3="10.59159739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37607923" y3="-1.6159606" z3="9.87390247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36853769" y3="-0.53629438" z3="10.11707294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.39808071" y3="-1.98272264" z3="10.09687716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14074494" y3="-1.77880741" z3="8.37197434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96661141" y3="-1.28592846" z3="7.82341067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1272177" y3="-2.8509056" z3="8.10952329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.84181991" y3="-2.0126361" z3="7.71775582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.48674927" y3="-1.99582358" z3="6.76613621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.50202601" y3="-3.02403558" z3="7.17398984">
                           <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="0.52651057" y3="-2.07405643" z3="5.23095829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46362292" y3="-2.57717868" z3="4.91037941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.57357683" y3="-1.04435281" z3="4.82394182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66779693" y3="-2.81188995" z3="4.62436599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58824702" y3="-2.24108305" z3="4.84691381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78985148" y3="-3.77743048" z3="5.1478199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57391776" y3="-3.06321176" z3="3.11633155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.44599334" y3="-3.66580797" z3="2.79787347">
                           <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="-0.51665324" y3="-1.79229382" z3="2.26841137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.38250425" y3="-1.13927174" z3="2.48272991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39575698" y3="-1.20738487" z3="2.47737743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.52592032" y3="-2.02502775" z3="1.18761395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.95280113" y3="-3.21875186" z3="7.94029632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.69883343" y3="-1.28176061" z3="7.34170434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.87847823" y3="-0.25234619" z3="7.00758868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.95252062" y3="-1.17706773" z3="7.94100567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.03956681" y3="2.84855225" z3="9.71871775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.65191479" y3="3.79990226" z3="9.30914299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.05858534" y3="2.94216875" z3="10.82086459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08589966" y3="2.73786429" z3="9.37977345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19203465" y3="1.65743425" z3="9.27915525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.16817324" y3="1.60380875" z3="8.17637758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.85639278" y3="1.78856655" z3="9.5966991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.70093387" y3="0.32621345" z3="9.81641131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73028773" y3="0.12870918" z3="9.47453591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72970594" y3="0.37031111" z3="10.92813937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.20412777" y3="-0.84916573" z3="9.45047023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.41521787" y3="-0.69945071" z3="9.2978014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.20471647" y3="-1.84616045" z3="9.75222073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-3.3639,-2.3475,10.7511;-3.3292,-3.4219,10.5041;-3.613,-2.2335,11.8224;-2.3473,-1.9539,10.5916;-4.3761,-1.616,9.8739;-4.3685,-.5363,10.1171;-5.3981,-1.9827,10.0969;-4.1407,-1.7788,8.372;-4.9666,-1.2859,7.8234;-4.1272,-2.8509,8.1095;-1.8418,-2.0126,7.7178;.4867,-1.9958,6.7661;.502,-3.024,7.174;1.4157,-1.5086,7.1256;.5265,-2.0741,5.231;1.4636,-2.5772,4.9104;.5736,-1.0444,4.8239;-.6678,-2.8119,4.6244;-1.5882,-2.2411,4.8469;-.7899,-3.7774,5.1478;-.5739,-3.0632,3.1163;-1.446,-3.6658,2.7979;.3197,-3.6819,2.9014;-.5167,-1.7923,2.2684;-1.3825,-1.1393,2.4827;.3958,-1.2074,2.4774;-.5259,-2.025,1.1876;-1.9528,-3.2188,7.9403;-.6988,-1.2818,7.3417;-.8785,-.2523,7.0076;-2.9525,-1.1771,7.941;-1.0396,2.8486,9.7187;-.6519,3.7999,9.3091;-1.0586,2.9422,10.8209;-2.0859,2.7379,9.3798;-.192,1.6574,9.2792;-.1682,1.6038,8.1764;.8564,1.7886,9.5967;-.7009,.3262,9.8164;-1.7303,.1287,9.4745;-.7297,.3703,10.9281;.2041,-.8492,9.4505;1.4152,-.6995,9.2978;-.2047,-1.8462,9.7522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606487388091</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000392373388 0.000071225799 0.027811614815 0.008680094657</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005624141 -0.000014700 0.000110467 0.000183166 0.000276486 0.000397194 0.000504998 0.000771939 0.001039192 0.001194003 0.001395187 0.002861234 0.003081796 0.003353863 0.003623334 0.004461471 0.005991050 0.006422006 0.006860657 0.007395143 0.008233318 0.010209807 0.012888798 0.016475061 0.020013520 0.020972210 0.024031317 0.026691269 0.028381440 0.029625607 0.032887343 0.033731171 0.035607440 0.037565971 0.039671026 0.042974272 0.045967779 0.047216811 0.049491644 0.049773785 0.051927688 0.052529224 0.054307648 0.057106375 0.058280555 0.058468824 0.065052699 0.066583041 0.069352433 0.072369078 0.075917649 0.077003489 0.077905316 0.078642456 0.080775242 0.083715605 0.086766131 0.097764433 0.098928448 0.103247995 0.108502007 0.112858997 0.113431891 0.114300672 0.115299462 0.117332778 0.128914640 0.134719292 0.137714896 0.142779829 0.145492385 0.153609377 0.157319010 0.170028742 0.172756582 0.177736604 0.189005442 0.190179650 0.196558295 0.203544679 0.209152470 0.210993177 0.227929865 0.247690117 0.256865158 0.293814115 0.303773582 0.345157484 0.357721303 0.417688383 0.425477440 0.465139245 0.531431933 0.536564928 0.588415046 0.610716731 0.619006251 0.648241364 0.746367242 0.747593302 0.749907829 0.753054927 0.771279854 0.778999609 0.781990357 0.784095130 0.792854323 0.794314987 0.806526920 0.808692389 0.815154074 0.826067754 0.839660701 0.848984789 0.857738047 0.864907268 0.878202177 0.894610261 0.899901446 0.906854056 0.919850851 0.921021911 0.936021208 0.965079756 1.452414886 1.567026238</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="-3.36652677" y3="-2.34497223" z3="10.74736233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.3429987" y3="-3.42158259" z3="10.51006966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61262498" y3="-2.22023393" z3="11.81791247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.34660225" y3="-1.96204609" z3="10.58327701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37396285" y3="-1.61160669" z3="9.86657522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36298449" y3="-0.53162299" z3="10.1075538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.39769135" y3="-1.97433504" z3="10.08817483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13552903" y3="-1.77731862" z3="8.36566293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96158728" y3="-1.28773738" z3="7.81460022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11839936" y3="-2.84976866" z3="8.10515733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83603776" y3="-2.00625889" z3="7.71061815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.4923016" y3="-1.9836426" z3="6.7600861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.5133425" y3="-3.01035595" z3="7.17150801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.42080053" y3="-1.49171838" z3="7.11418193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.5255596" y3="-2.06804115" z3="5.22500532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46117838" y3="-2.57283722" z3="4.90263626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.57112768" y3="-1.0401696" z3="4.81321175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67181556" y3="-2.80823086" z3="4.62699842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59033404" y3="-2.23273208" z3="4.84557031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79629473" y3="-3.76831111" z3="5.15994453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.58091437" y3="-3.07361331" z3="3.1211694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45584533" y3="-3.67563752" z3="2.80944186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30998087" y3="-3.69779477" z3="2.91055364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51959159" y3="-1.81052878" z3="2.26171793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.38265498" y3="-1.15218756" z3="2.47118365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39536692" y3="-1.22734434" z3="2.46441775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.53093892" y3="-2.05283936" z3="1.18300263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.94551115" y3="-3.21347176" z3="7.92819494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.69372271" y3="-1.27235792" z3="7.33819845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.87434607" y3="-0.24193666" z3="7.0078175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.94795848" y3="-1.17306185" z3="7.93647856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.04615506" y3="2.8441149" z3="9.73695199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.65911299" y3="3.79956315" z3="9.33629652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.07225605" y3="2.92999848" z3="10.84011997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.0904417" y3="2.73230937" z3="9.39067288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19181979" y3="1.6586739" z3="9.29383273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.16252743" y3="1.61176326" z3="8.19040157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.85501228" y3="1.79171437" z3="9.61719065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.69895968" y3="0.32265844" z3="9.82091241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72755895" y3="0.12581429" z3="9.47599014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72962927" y3="0.35891387" z3="10.93309569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.20879265" y3="-0.84854884" z3="9.44811368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.41940232" y3="-0.69528107" z3="9.29578637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.19789341" y3="-1.8480109" z3="9.74472539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-3.3665,-2.345,10.7474;-3.343,-3.4216,10.5101;-3.6126,-2.2202,11.8179;-2.3466,-1.962,10.5833;-4.374,-1.6116,9.8666;-4.363,-.5316,10.1076;-5.3977,-1.9743,10.0882;-4.1355,-1.7773,8.3657;-4.9616,-1.2877,7.8146;-4.1184,-2.8498,8.1052;-1.836,-2.0063,7.7106;.4923,-1.9836,6.7601;.5133,-3.0104,7.1715;1.4208,-1.4917,7.1142;.5256,-2.068,5.225;1.4612,-2.5728,4.9026;.5711,-1.0402,4.8132;-.6718,-2.8082,4.627;-1.5903,-2.2327,4.8456;-.7963,-3.7683,5.1599;-.5809,-3.0736,3.1212;-1.4558,-3.6756,2.8094;.31,-3.6978,2.9106;-.5196,-1.8105,2.2617;-1.3827,-1.1522,2.4712;.3954,-1.2273,2.4644;-.5309,-2.0528,1.183;-1.9455,-3.2135,7.9282;-.6937,-1.2724,7.3382;-.8743,-.2419,7.0078;-2.948,-1.1731,7.9365;-1.0462,2.8441,9.737;-.6591,3.7996,9.3363;-1.0723,2.93,10.8401;-2.0904,2.7323,9.3907;-.1918,1.6587,9.2938;-.1625,1.6118,8.1904;.855,1.7917,9.6172;-.699,.3227,9.8209;-1.7276,.1258,9.476;-.7296,.3589,10.9331;.2088,-.8485,9.4481;1.4194,-.6953,9.2958;-.1979,-1.848,9.7447;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606486406235</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000432517612 0.000085862039 0.029567253664 0.008641580161</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005624202 -0.000044566 0.000110489 0.000195967 0.000278082 0.000429445 0.000536268 0.000777107 0.001117510 0.001220589 0.001396856 0.002865770 0.003082659 0.003366944 0.003676727 0.004481339 0.005992952 0.006422068 0.006860796 0.007395146 0.008233253 0.010210231 0.012891956 0.016476640 0.020013512 0.020972157 0.024032114 0.026691303 0.028381471 0.029626735 0.032887382 0.033731105 0.035607425 0.037565957 0.039671024 0.042974452 0.045967763 0.047216841 0.049491780 0.049773645 0.051927654 0.052529286 0.054308325 0.057106781 0.058280751 0.058470727 0.065052636 0.066582782 0.069352364 0.072369876 0.075917596 0.077003534 0.077909668 0.078642615 0.080775867 0.083715615 0.086766362 0.097766790 0.098930122 0.103247975 0.108502047 0.112858945 0.113431931 0.114302175 0.115305844 0.117332740 0.128917067 0.134719834 0.137715883 0.142782265 0.145492249 0.153611941 0.157320678 0.170028723 0.172757761 0.177740614 0.189005635 0.190183161 0.196559860 0.203565123 0.209162145 0.210997700 0.227947802 0.247705603 0.256935074 0.293814514 0.303778814 0.345158699 0.357727411 0.417689008 0.425479860 0.465139155 0.531433031 0.536575760 0.588415119 0.610717352 0.619006430 0.648246292 0.746367299 0.747593394 0.749909376 0.753058013 0.771280119 0.779000989 0.781991961 0.784095211 0.792854906 0.794327957 0.806526999 0.808697849 0.815154119 0.826073389 0.839670207 0.848985348 0.857738294 0.864909851 0.878228664 0.894612141 0.899912198 0.906854924 0.919852681 0.921022149 0.936024514 0.965083187 1.452426480 1.567028800</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="-3.3622104" y3="-2.35171771" z3="10.73615506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32973184" y3="-3.42484006" z3="10.48320959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61142304" y3="-2.24310143" z3="11.80808131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.34481363" y3="-1.95950821" z3="10.57904774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37260348" y3="-1.61321497" z3="9.86264192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36391997" y3="-0.53505939" z3="10.11247988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.39526201" y3="-1.98002637" z3="10.08243221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13595316" y3="-1.76681674" z3="8.35989358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.96156044" y3="-1.27105954" z3="7.81350701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12144386" y3="-2.8373123" z3="8.09084625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.8363219" y3="-1.99476474" z3="7.70646759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.49243946" y3="-1.97286547" z3="6.75705218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.51636717" y3="-2.99793491" z3="7.1724106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.42090336" y3="-1.47816449" z3="7.1070276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.52234725" y3="-2.06386477" z3="5.22221447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.45792691" y3="-2.56932068" z3="4.90047784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.56617583" y3="-1.03790987" z3="4.8054833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.675401" y3="-2.80814685" z3="4.62970489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59370926" y3="-2.23005436" z3="4.84260861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80125689" y3="-3.76340852" z3="5.17089101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.58349951" y3="-3.08650605" z3="3.12623903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45917703" y3="-3.68969243" z3="2.81871404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30658766" y3="-3.71408532" z3="2.92187421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51899371" y3="-1.83088529" z3="2.25609053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.381067" y3="-1.16906798" z3="2.45904417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39693951" y3="-1.24773103" z3="2.45471754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.52975636" y3="-2.08240662" z3="1.17945424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.94673423" y3="-3.20247866" z3="7.92119506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.692828" y3="-1.26112454" z3="7.33644128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.87224048" y3="-0.22988136" z3="7.00805639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.9477024" y3="-1.16159589" z3="7.93374364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.04620689" y3="2.84470857" z3="9.75562824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.66206423" y3="3.80206927" z3="9.35722794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.06628992" y3="2.92543343" z3="10.85873556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.0917646" y3="2.73424948" z3="9.41466178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19398798" y3="1.66178017" z3="9.30315165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.16979234" y3="1.62051613" z3="8.19978586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.85380331" y3="1.79304691" z3="9.62242961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.69799035" y3="0.3229787" z3="9.82563638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72710205" y3="0.12667652" z3="9.48253379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72569377" y3="0.35412825" z3="10.93780948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.21033305" y3="-0.84542374" z3="9.44536062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.42078001" y3="-0.68974161" z3="9.29270764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.19446355" y3="-1.84648817" z3="9.73850153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-3.3622,-2.3517,10.7362;-3.3297,-3.4248,10.4832;-3.6114,-2.2431,11.8081;-2.3448,-1.9595,10.579;-4.3726,-1.6132,9.8626;-4.3639,-.5351,10.1125;-5.3953,-1.98,10.0824;-4.136,-1.7668,8.3599;-4.9616,-1.2711,7.8135;-4.1214,-2.8373,8.0908;-1.8363,-1.9948,7.7065;.4924,-1.9729,6.7571;.5164,-2.9979,7.1724;1.4209,-1.4782,7.107;.5223,-2.0639,5.2222;1.4579,-2.5693,4.9005;.5662,-1.0379,4.8055;-.6754,-2.8081,4.6297;-1.5937,-2.2301,4.8426;-.8013,-3.7634,5.1709;-.5835,-3.0865,3.1262;-1.4592,-3.6897,2.8187;.3066,-3.7141,2.9219;-.519,-1.8309,2.2561;-1.3811,-1.1691,2.459;.3969,-1.2477,2.4547;-.5298,-2.0824,1.1795;-1.9467,-3.2025,7.9212;-.6928,-1.2611,7.3364;-.8722,-.2299,7.0081;-2.9477,-1.1616,7.9337;-1.0462,2.8447,9.7556;-.6621,3.8021,9.3572;-1.0663,2.9254,10.8587;-2.0918,2.7342,9.4147;-.194,1.6618,9.3032;-.1698,1.6205,8.1998;.8538,1.793,9.6224;-.698,.323,9.8256;-1.7271,.1267,9.4825;-.7257,.3541,10.9378;.2103,-.8454,9.4454;1.4208,-.6897,9.2927;-.1945,-1.8465,9.7385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.606487012279</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000350153433 0.000084520583 0.032001664598 0.008725373777</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.005624495 0.000014075 0.000110524 0.000193577 0.000277964 0.000428315 0.000534503 0.000777290 0.001139340 0.001256130 0.001397852 0.002870216 0.003082597 0.003373627 0.003714483 0.004501120 0.005996933 0.006422080 0.006860936 0.007398592 0.008233295 0.010210671 0.012893504 0.016478952 0.020013452 0.020972144 0.024032742 0.026691348 0.028381524 0.029627573 0.032887319 0.033731265 0.035607452 0.037566021 0.039671025 0.042974565 0.045967898 0.047216939 0.049492023 0.049773720 0.051927611 0.052529696 0.054308297 0.057107000 0.058280438 0.058472873 0.065052613 0.066583061 0.069352155 0.072369776 0.075918798 0.077003408 0.077912646 0.078643074 0.080775859 0.083719046 0.086766340 0.097769150 0.098931353 0.103247925 0.108503083 0.112859577 0.113432450 0.114303951 0.115311080 0.117333123 0.128917168 0.134722867 0.137715775 0.142782237 0.145492902 0.153612260 0.157322603 0.170028876 0.172757670 0.177744419 0.189005825 0.190187778 0.196560372 0.203577157 0.209167132 0.211029368 0.227948406 0.247720384 0.256982038 0.293822177 0.303779450 0.345161553 0.357740247 0.417689905 0.425479825 0.465139526 0.531434033 0.536584740 0.588415261 0.610719228 0.619007295 0.648246145 0.746367350 0.747593589 0.749909456 0.753058213 0.771280250 0.779002531 0.781992733 0.784097582 0.792854881 0.794333112 0.806527300 0.808699716 0.815155128 0.826078583 0.839684624 0.848985393 0.857738361 0.864909858 0.878250976 0.894616818 0.899911920 0.906865089 0.919855255 0.921037640 0.936027914 0.965087649 1.452429977 1.567032310</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="-3.36443267" y3="-2.34793479" z3="10.74551476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33366073" y3="-3.42262052" z3="10.49977045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61267928" y3="-2.23220632" z3="11.81676121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.34665353" y3="-1.95791571" z3="10.58528466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37468175" y3="-1.61394686" z3="9.86823161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36593027" y3="-0.5346305" z3="10.11264394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.39736924" y3="-1.97962346" z3="10.08977278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13780365" y3="-1.77498801" z3="8.36641866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.963666" y3="-1.28245806" z3="7.81757998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1226589" y3="-2.84672881" z3="8.10269077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83845106" y3="-2.00530727" z3="7.71216053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="0.49013607" y3="-1.98497472" z3="6.76155347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.50991059" y3="-3.01172365" z3="7.17281759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="1.41874357" y3="-1.49394883" z3="7.11647776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.52499771" y3="-2.06906773" z3="5.22653017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.46130593" y3="-2.57327706" z3="4.90513439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.57048077" y3="-1.04111166" z3="4.81507528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67113867" y3="-2.80978819" z3="4.62679167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59051731" y3="-2.23564316" z3="4.8453371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7948287" y3="-3.77063406" z3="5.15834148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57875506" y3="-3.07330315" z3="3.12082682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45259784" y3="-3.67619117" z3="2.80771174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31323386" y3="-3.6959351" z3="2.91021122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.51864349" y3="-1.80926243" z3="2.26291585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.38274744" y3="-1.15234496" z3="2.47253795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39542891" y3="-1.22510067" z3="2.46680714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.52904316" y3="-2.05040495" z3="1.18402415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.94874263" y3="-3.21228623" z3="7.93069337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.69554088" y3="-1.27254452" z3="7.33906438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.87548265" y3="-0.24227672" z3="7.00793425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.94979122" y3="-1.17130171" z3="7.93757752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.0432447" y3="2.84602231" z3="9.73498223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-0.65662903" y3="3.80029395" z3="9.33152093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.06513683" y3="2.93351326" z3="10.83772525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-2.08861398" y3="2.7351962" z3="9.39276559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.19213381" y3="1.65897403" z3="9.29091954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.16612925" y3="1.61101215" z3="8.18775651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.8555242" y3="1.79060299" z3="9.61116355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.69931777" y3="0.3241657" z3="9.8205595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72834945" y3="0.1274515" z3="9.47722385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.72848905" y3="0.36196074" z3="10.93252472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.20737084" y3="-0.84798041" z3="9.44834817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.41814218" y3="-0.69558015" z3="9.29581697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.19977638" y3="-1.84676399" z3="9.74587342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-3.3644,-2.3479,10.7455;-3.3337,-3.4226,10.4998;-3.6127,-2.2322,11.8168;-2.3467,-1.9579,10.5853;-4.3747,-1.6139,9.8682;-4.3659,-.5346,10.1126;-5.3974,-1.9796,10.0898;-4.1378,-1.775,8.3664;-4.9637,-1.2825,7.8176;-4.1227,-2.8467,8.1027;-1.8385,-2.0053,7.7122;.4901,-1.985,6.7616;.5099,-3.0117,7.1728;1.4187,-1.4939,7.1165;.525,-2.0691,5.2265;1.4613,-2.5733,4.9051;.5705,-1.0411,4.8151;-.6711,-2.8098,4.6268;-1.5905,-2.2356,4.8453;-.7948,-3.7706,5.1583;-.5788,-3.0733,3.1208;-1.4526,-3.6762,2.8077;.3132,-3.6959,2.9102;-.5186,-1.8093,2.2629;-1.3827,-1.1523,2.4725;.3954,-1.2251,2.4668;-.529,-2.0504,1.184;-1.9487,-3.2123,7.9307;-.6955,-1.2725,7.3391;-.8755,-.2423,7.0079;-2.9498,-1.1713,7.9376;-1.0432,2.846,9.735;-.6566,3.8003,9.3315;-1.0651,2.9335,10.8377;-2.0886,2.7352,9.3928;-.1921,1.659,9.2909;-.1661,1.611,8.1878;.8555,1.7906,9.6112;-.6993,.3242,9.8206;-1.7283,.1275,9.4772;-.7285,.362,10.9325;.2074,-.848,9.4483;1.4181,-.6956,9.2958;-.1998,-1.8468,9.7459;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.606488785443</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">-114.47207230 18.81055323 31.06879831 38.88468806 51.36034375 58.40068229 68.70229733 80.59169258 104.89553914 113.56611078 122.26770113 138.17482510 149.76769379 166.82754721 198.56659629 214.80386228 231.00011054 244.50153396 268.93899436 286.75873066 299.22901857 324.17861703 362.79249053 370.34154347 384.69319190 393.79195942 428.79460060 449.28968818 528.31290627 548.14313204 665.28045441 703.69816454 755.56446737 757.37457493 772.79743036 787.59749556 796.28677710 809.21232898 819.05533392 848.72114067 877.38093495 884.89154304 896.07027401 923.88097628 940.42093273 948.59330418 972.04765855 994.74595778 1011.00348587 1027.38561138 1043.57557765 1078.53681504 1096.84544901 1115.19233152 1122.81177925 1127.12754455 1138.38355090 1142.15140295 1149.85347634 1183.68339113 1188.78789654 1205.82539230 1231.20701410 1256.85642060 1260.55774985 1299.13501142 1305.57398408 1313.53452758 1323.66532952 1329.56184365 1335.10811651 1348.38044872 1365.19343515 1385.29323927 1390.72972067 1402.86664634 1410.19888934 1419.75257909 1421.07343853 1422.89652906 1425.98349915 1435.41824010 1467.42117114 1473.29848453 1475.66071584 1476.48650609 1480.07780412 1484.92789586 1485.93751759 1486.00902650 1490.74512400 1493.40568437 1495.14084002 1500.49255973 1501.89217242 1504.07781315 1542.05699096 1720.87932206 1770.17452441 2904.61889980 2969.43172845 2979.67054052 3004.15784485 3006.93160676 3008.67339582 3010.56670856 3020.34999672 3024.05015028 3033.80727116 3036.40860593 3039.17142220 3055.93200142 3059.36551741 3063.32094337 3070.53075433 3089.20936550 3094.41028677 3097.11039782 3098.73012089 3102.55325810 3110.06745413 3121.65173971 3122.03268298 3122.56433250 3155.80258600 3162.17173532</array>
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                        <atom elementType="H" id="a37" x3="1.31574997" y3="2.51628798" z3="1.30755224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.44526484" y3="3.40256967" z3="0.28734778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.45126116" y3="1.27838933" z3="-0.02831103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.29646909" y3="0.33992574" z3="0.52919012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.47945479" y3="1.23947209" z3="-0.4526333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.49223018" y3="1.34334168" z3="-1.21599483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.1413852" y3="2.42010749" z3="-1.69551756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.49283291" y3="0.42048653" z3="-1.84860589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" 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 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:2.9178,-2.474,-.9229;2.3018,-3.0675,-1.6191;3.9854,-2.644,-1.1549;2.688,-1.4151,-1.1217;2.6093,-2.8366,.527;3.2169,-2.2084,1.2058;2.9045,-3.8874,.7205;1.1375,-2.6879,.9132;.9993,-3.0527,1.9494;.5097,-3.2917,.2351;-.0462,-.9339,-.2228;-1.4149,.9999,-1.0673;-1.4155,.4035,-1.999;-1.1217,2.0281,-1.361;-2.8446,1.0307,-.5019;-3.524,1.5074,-1.2403;-2.8581,1.6808,.3955;-3.3905,-.3521,-.1425;-2.783,-.7709,.681;-3.2267,-1.0306,-.9992;-4.871,-.3802,.2489;-5.1787,-1.4306,.4138;-5.4828,-.0122,-.5985;-5.2077,.4344,1.4981;-4.5907,.109,2.3557;-5.0147,1.5101,1.3436;-6.2703,.3215,1.7817;-.2576,-1.7345,-1.1344;-.3734,.4336,-.15;-.2635,.8994,.8371;.7034,-1.3572,.891;3.3562,2.4726,2.0309;3.2481,3.3564,2.6867;4.3923,2.4689,1.6427;3.2369,1.5709,2.6593;2.3389,2.4862,.8926;1.3157,2.5163,1.3076;2.4453,3.4026,.2873;2.4513,1.2784,-.0283;2.2965,.3399,.5292;3.4795,1.2395,-.4526;1.4922,1.3433,-1.216;1.1414,2.4201,-1.6955;1.4928,.4205,-1.8486;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="2.91775159" y3="-2.47402256" z3="-0.92290164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="2.3018197" y3="-3.06746408" z3="-1.61913556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="3.98541502" y3="-2.64395525" z3="-1.15486299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="2.68795923" y3="-1.41509363" z3="-1.12171799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="2.60928049" y3="-2.8366407" z3="0.52703659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.21694262" y3="-2.2083731" z3="1.20583284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="2.90449518" y3="-3.88741486" z3="0.72045723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="1.13746387" y3="-2.68792376" z3="0.9132059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="0.99926485" y3="-3.05268141" z3="1.94940624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.50973627" y3="-3.29172982" z3="0.23513039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.04621295" y3="-0.93390026" z3="-0.2227667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41492478" y3="0.99994477" z3="-1.06731187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.41551766" y3="0.40350344" z3="-1.99897703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.12165176" y3="2.02812068" z3="-1.36096949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84458484" y3="1.03066675" z3="-0.50188128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5239709" y3="1.50743695" z3="-1.24033923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85813982" y3="1.68078814" z3="0.39545698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.39051031" y3="-0.35205482" z3="-0.1425183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.78297101" y3="-0.77085524" z3="0.68098878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.22667785" y3="-1.0305506" z3="-0.99918137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.87102468" y3="-0.38023855" z3="0.24887389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.17869601" y3="-1.43059105" z3="0.41384115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.48275704" y3="-0.01220937" z3="-0.59848186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.20772134" y3="0.43438656" z3="1.49805157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.59072161" y3="0.10901716" z3="2.35572501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-5.0146925" y3="1.51013575" z3="1.34362188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-6.27029179" y3="0.32150172" z3="1.78171725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.25761746" y3="-1.73454903" z3="-1.13435254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.37341867" y3="0.43359046" z3="-0.15002604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26354229" y3="0.89938905" z3="0.83710962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.70335729" y3="-1.35722009" z3="0.89096568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="3.35617943" y3="2.47260569" z3="2.0308976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="3.24806154" y3="3.35639147" z3="2.68673316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="4.39226941" y3="2.46888418" z3="1.64272262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="3.23688468" y3="1.5709253" z3="2.65933441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="2.33891869" y3="2.48616461" z3="0.8926262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.31574997" y3="2.51628798" z3="1.30755224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.44526484" y3="3.40256967" z3="0.28734778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.45126116" y3="1.27838933" z3="-0.02831103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="2.29646909" y3="0.33992574" z3="0.52919012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.47945479" y3="1.23947209" z3="-0.4526333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.49223018" y3="1.34334168" z3="-1.21599483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.1413852" y3="2.42010749" z3="-1.69551756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.49283291" y3="0.42048653" z3="-1.84860589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 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 a31" order="S"/>
                        <bond atomRefs2="a11 a29" 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 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:2.9178,-2.474,-.9229;2.3018,-3.0675,-1.6191;3.9854,-2.644,-1.1549;2.688,-1.4151,-1.1217;2.6093,-2.8366,.527;3.2169,-2.2084,1.2058;2.9045,-3.8874,.7205;1.1375,-2.6879,.9132;.9993,-3.0527,1.9494;.5097,-3.2917,.2351;-.0462,-.9339,-.2228;-1.4149,.9999,-1.0673;-1.4155,.4035,-1.999;-1.1217,2.0281,-1.361;-2.8446,1.0307,-.5019;-3.524,1.5074,-1.2403;-2.8581,1.6808,.3955;-3.3905,-.3521,-.1425;-2.783,-.7709,.681;-3.2267,-1.0306,-.9992;-4.871,-.3802,.2489;-5.1787,-1.4306,.4138;-5.4828,-.0122,-.5985;-5.2077,.4344,1.4981;-4.5907,.109,2.3557;-5.0147,1.5101,1.3436;-6.2703,.3215,1.7817;-.2576,-1.7345,-1.1344;-.3734,.4336,-.15;-.2635,.8994,.8371;.7034,-1.3572,.891;3.3562,2.4726,2.0309;3.2481,3.3564,2.6867;4.3923,2.4689,1.6427;3.2369,1.5709,2.6593;2.3389,2.4862,.8926;1.3157,2.5163,1.3076;2.4453,3.4026,.2873;2.4513,1.2784,-.0283;2.2965,.3399,.5292;3.4795,1.2395,-.4526;1.4922,1.3433,-1.216;1.1414,2.4201,-1.6955;1.4928,.4205,-1.8486;</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">-774.606488785443</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.394164989824</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.212323795619</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">0.411899659076</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415676397353</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.190812388090</scalar>
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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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"/>
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                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
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                  <bond atomRefs2="a39 a42" 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">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
