<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.07394108" y3="-2.01205688" z3="2.4199853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.61972859" y3="-1.85407647" z3="1.47258246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08609512" y3="-3.09501701" z3="2.6362475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02410607" y3="-1.71380243" z3="2.25706656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70419434" y3="-1.21861468" z3="3.56105175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.6503419" y3="-0.13660934" z3="3.33587721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.11072725" y3="-1.36874266" z3="4.48060907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1596929" y3="-1.60614879" z3="3.82455718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.22164169" y3="-2.68094999" z3="4.0723654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75272281" y3="-1.45922348" z3="2.90374548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.81934884" y3="-0.80394419" z3="4.95776415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.88430384" y3="-1.08943107" z3="5.02898106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76226539" y3="0.27571451" z3="4.73897407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17654603" y3="-1.08581943" z3="6.28569443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40538758" y3="-0.44702453" z3="7.97963298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7276272" y3="-1.15888936" z3="8.75968473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.07594033" y3="0.46674368" z3="8.50520528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22042888" y3="-1.02711813" z3="7.2033107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95713795" y3="-0.334466" z3="6.38349766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.53773574" y3="-1.97353841" z3="6.72643171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00233594" y3="-1.28809287" z3="8.07894486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30994009" y3="-1.87645889" z3="8.96157938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38230974" y3="-0.32410923" z3="8.47010046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13450974" y3="-2.02982944" z3="7.36351294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.77390156" y3="-3.03092037" z3="7.06063217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95275089" y3="-2.2046953" z3="8.08496904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69077216" y3="-1.30262221" z3="6.1399653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.01500113" y3="-0.27826019" z3="6.39942691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56311516" y3="-1.83590478" z3="5.72483344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.94055214" y3="-1.22198867" z3="5.33385516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3275918" y3="-2.28427445" z3="6.75687678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5903599" y3="-2.13505992" z3="7.81654879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.56502242" y3="-0.1032694" z3="7.06784597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53454171" y3="0.89423132" z3="6.62037918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20150888" y3="2.89231179" z3="7.47266401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11778627" y3="3.1065965" z3="7.49051227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72673174" y3="3.84160408" z3="7.27005918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39973295" y3="2.22016977" z3="6.6196617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67200503" y3="2.28797194" z3="8.79472531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5742246" y3="3.04890793" z3="9.58932472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.7526166" y3="2.06315779" z3="8.72540752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.9344334" y3="1.02940554" z3="9.25832464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32003109" y3="0.73203884" z3="10.24922358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.8611411" y3="1.23439989" z3="9.40671631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15677045" y3="-0.20059963" z3="8.38029101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01606737" y3="-1.36082495" z3="8.88135324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98231354" y3="-0.05153316" z3="7.64435328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.0739,-2.0121,2.42;-2.6197,-1.8541,1.4726;-2.0861,-3.095,2.6362;-1.0241,-1.7138,2.2571;-2.7042,-1.2186,3.5611;-2.6503,-.1366,3.3359;-2.1107,-1.3687,4.4806;-4.1597,-1.6061,3.8246;-4.2216,-2.6809,4.0724;-4.7527,-1.4592,2.9037;-4.8193,-.8039,4.9578;-5.8843,-1.0894,5.029;-4.7623,.2757,4.739;-4.1765,-1.0858,6.2857;-2.4054,-.447,7.9796;-2.7276,-1.1589,8.7597;-2.0759,.4667,8.5052;-1.2204,-1.0271,7.2033;-.9571,-.3345,6.3835;-1.5377,-1.9735,6.7264;.0023,-1.2881,8.0789;-.3099,-1.8765,8.9616;.3823,-.3241,8.4701;1.1345,-2.0298,7.3635;.7739,-3.0309,7.0606;1.9528,-2.2047,8.085;1.6908,-1.3026,6.14;2.015,-.2783,6.3994;2.5631,-1.8359,5.7248;.9406,-1.222,5.3339;-4.3276,-2.2843,6.7569;-4.5904,-2.1351,7.8165;-3.565,-.1033,7.0678;-3.5345,.8942,6.6204;-5.2015,2.8923,7.4727;-4.1178,3.1066,7.4905;-5.7267,3.8416,7.2701;-5.3997,2.2202,6.6197;-5.672,2.288,8.7947;-5.5742,3.0489,9.5893;-6.7526,2.0632,8.7254;-4.9344,1.0294,9.2583;-5.32,.732,10.2492;-3.8611,1.2344,9.4067;-5.1568,-.2006,8.3803;-5.0161,-1.3608,8.8814;-5.9823,-.0515,7.6444;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262955042413</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003114027069 0.000572054139 0.031101378158 0.008421687812</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108959656 0.000065320 0.000107018 0.000179205 0.000259264 0.000309733 0.000603858 0.000710364 0.000966150 0.001264246 0.001468748 0.001760688 0.002896152 0.003162334 0.003951307 0.004534620 0.004582862 0.005129724 0.006820134 0.007457794 0.009018824 0.009517077 0.012904399 0.015557748 0.016747380 0.018648700 0.021480827 0.022814547 0.027035393 0.028954452 0.031348353 0.032884602 0.033569748 0.037882073 0.039588725 0.041528394 0.043492924 0.045917053 0.046935986 0.048446549 0.050613489 0.051429870 0.052403489 0.052954214 0.053519796 0.055151269 0.056983459 0.059085196 0.063192555 0.065765592 0.067430586 0.068877774 0.072038012 0.073640412 0.075980796 0.077650818 0.078995245 0.080773645 0.082488222 0.089009041 0.091054162 0.094124465 0.097033458 0.102598114 0.105829915 0.110086449 0.112148644 0.112664815 0.115555705 0.116545885 0.119622294 0.127308250 0.131891025 0.136318353 0.139098896 0.143701043 0.150513857 0.153580318 0.160268905 0.166391408 0.168375000 0.173078524 0.179275376 0.184005722 0.197253883 0.204218675 0.208033625 0.217562586 0.223935143 0.235750799 0.261919748 0.284876740 0.296468517 0.305864901 0.345589806 0.376390785 0.400284039 0.419068286 0.478214623 0.522117210 0.531010338 0.570915660 0.605117636 0.622490795 0.637604214 0.702868910 0.751261232 0.754970834 0.759525516 0.767229910 0.774882298 0.778277621 0.788184341 0.791760704 0.793752618 0.800652271 0.806528800 0.813626762 0.838809986 0.839561699 0.847148912 0.850595447 0.862268215 0.874139344 0.877929369 0.893244140 0.903151927 0.910132590 0.914781644 0.922149917 0.931530493 0.942287584 1.053408289 1.097471143 1.273237801</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0772165" y3="-2.01093976" z3="2.42141181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.62233598" y3="-1.85346038" z3="1.47352182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.08919898" y3="-3.09387277" z3="2.63790401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02732382" y3="-1.71240827" z3="2.25922828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.70886496" y3="-1.21771146" z3="3.56184092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.6553078" y3="-0.1356183" z3="3.3367581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.11611885" y3="-1.36737347" z3="4.48195041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16422815" y3="-1.60652589" z3="3.82430743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.22428409" y3="-2.68087921" z3="4.07459327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75633372" y3="-1.46242402" z3="2.90237349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.82559345" y3="-0.8045241" z3="4.95628861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.88857271" y3="-1.09641736" z3="5.03142252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77604864" y3="0.27490155" z3="4.73321307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17402813" y3="-1.08110719" z3="6.28243363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39716281" y3="-0.43666033" z3="7.96877052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72765958" y3="-1.1456353" z3="8.74784478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.06725721" y3="0.47775801" z3="8.4935182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20872741" y3="-1.02638952" z3="7.20333962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93807287" y3="-0.33913654" z3="6.3814787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.52903185" y3="-1.97334518" z3="6.72974986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01096034" y3="-1.28975566" z3="8.08299544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30310264" y3="-1.87867078" z3="8.96468156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39265768" y3="-0.32689264" z3="8.47540705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14255865" y3="-2.03246302" z3="7.36688077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.78104403" y3="-3.03334994" z3="7.06444203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9620269" y3="-2.20773723" z3="8.08692436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69688926" y3="-1.3055244" z3="6.14213791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.01939239" y3="-0.28026524" z3="6.4003207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56969413" y3="-1.83758313" z3="5.7264561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.94585027" y3="-1.22692128" z3="5.3366482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32712967" y3="-2.27346978" z3="6.76595993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61811909" y3="-2.1046664" z3="7.83313964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54647397" y3="-0.09461721" z3="7.04530553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50957107" y3="0.89908778" z3="6.58927781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2020517" y3="2.88525532" z3="7.47798446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11780351" y3="3.09616409" z3="7.49815905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72437921" y3="3.83527134" z3="7.27190975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39938133" y3="2.21103869" z3="6.62645145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67734436" y3="2.28641515" z3="8.80062865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57311279" y3="3.0464284" z3="9.59505406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.75979581" y3="2.0697875" z3="8.73204107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.94882297" y3="1.02244118" z3="9.26255106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33227605" y3="0.72721762" z3="10.25522775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.87284495" y3="1.21502268" z3="9.40675362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17608984" y3="-0.1977212" z3="8.38035538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02398248" y3="-1.36031238" z3="8.86984213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99290872" y3="-0.05307269" z3="7.63586734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.0772,-2.0109,2.4214;-2.6223,-1.8535,1.4735;-2.0892,-3.0939,2.6379;-1.0273,-1.7124,2.2592;-2.7089,-1.2177,3.5618;-2.6553,-.1356,3.3368;-2.1161,-1.3674,4.482;-4.1642,-1.6065,3.8243;-4.2243,-2.6809,4.0746;-4.7563,-1.4624,2.9024;-4.8256,-.8045,4.9563;-5.8886,-1.0964,5.0314;-4.776,.2749,4.7332;-4.174,-1.0811,6.2824;-2.3972,-.4367,7.9688;-2.7277,-1.1456,8.7478;-2.0673,.4778,8.4935;-1.2087,-1.0264,7.2033;-.9381,-.3391,6.3815;-1.529,-1.9733,6.7297;.011,-1.2898,8.083;-.3031,-1.8787,8.9647;.3927,-.3269,8.4754;1.1426,-2.0325,7.3669;.781,-3.0333,7.0644;1.962,-2.2077,8.0869;1.6969,-1.3055,6.1421;2.0194,-.2803,6.4003;2.5697,-1.8376,5.7265;.9459,-1.2269,5.3366;-4.3271,-2.2735,6.766;-4.6181,-2.1047,7.8331;-3.5465,-.0946,7.0453;-3.5096,.8991,6.5893;-5.2021,2.8853,7.478;-4.1178,3.0962,7.4982;-5.7244,3.8353,7.2719;-5.3994,2.211,6.6265;-5.6773,2.2864,8.8006;-5.5731,3.0464,9.5951;-6.7598,2.0698,8.732;-4.9488,1.0224,9.2626;-5.3323,.7272,10.2552;-3.8728,1.215,9.4068;-5.1761,-.1977,8.3804;-5.024,-1.3603,8.8698;-5.9929,-.0531,7.6359;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263306876339</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001498527287 0.000299243738 0.023924548782 0.008421922534</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108917751 0.000065242 0.000106612 0.000177742 0.000248904 0.000282633 0.000606030 0.000711462 0.000952635 0.001267570 0.001462808 0.001759963 0.002896349 0.003148559 0.003937390 0.004503263 0.004557614 0.005103087 0.006779785 0.007486146 0.009034187 0.009537782 0.012899444 0.015549735 0.016764207 0.018890816 0.021789493 0.022951762 0.027035767 0.028958566 0.031351156 0.032885293 0.033569159 0.037851790 0.039588220 0.041497626 0.043492376 0.045935083 0.046936052 0.048472606 0.050613556 0.051432604 0.052400837 0.052954206 0.053519559 0.055159203 0.056989854 0.059101140 0.063197230 0.065774953 0.067430683 0.068881960 0.072047056 0.073640679 0.075991734 0.077655177 0.078995176 0.080783413 0.082490018 0.089026308 0.091056131 0.094188807 0.097037477 0.102602295 0.105836669 0.110128802 0.112161430 0.112664784 0.115578153 0.116557506 0.119645818 0.127326583 0.131891198 0.136318251 0.139098779 0.143718080 0.150513830 0.153583283 0.160269792 0.166391151 0.168375373 0.173085369 0.179276269 0.184011272 0.197286912 0.204218493 0.208034100 0.217585262 0.223950378 0.235750531 0.261989348 0.284886937 0.296468110 0.305868912 0.345627330 0.376524330 0.400303823 0.419150762 0.478214517 0.522116690 0.531012358 0.570917619 0.605117598 0.622493124 0.637608233 0.702880926 0.751263892 0.754975393 0.759534298 0.767230408 0.774882788 0.778277669 0.788184315 0.791762262 0.793753187 0.800652259 0.806528846 0.813627161 0.838810225 0.839564713 0.847149062 0.850595949 0.862268580 0.874139330 0.877946009 0.893244611 0.903160352 0.910133574 0.914785023 0.922158567 0.931536876 0.942309938 1.053636653 1.097496368 1.273261710</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.08533759" y3="-2.00959793" z3="2.42004457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.62962784" y3="-1.85461834" z3="1.47127945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09597873" y3="-3.09213722" z3="2.63857678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.0357213" y3="-1.70965208" z3="2.25877193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.7196549" y3="-1.21567517" z3="3.55828995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.6685382" y3="-0.13377737" z3="3.33161905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.12741296" y3="-1.36234215" z3="4.47928804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1740476" y3="-1.60746365" z3="3.82110114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.23133197" y3="-2.681544" z3="4.07321113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.76736366" y3="-1.46585829" z3="2.89954358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83418005" y3="-0.80618792" z3="4.95392641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.89479345" y3="-1.10499032" z3="5.0365513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.79334269" y3="0.27305559" z3="4.72783916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17226984" y3="-1.07930559" z3="6.27651432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38978628" y3="-0.42287951" z3="7.95600606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72168061" y3="-1.12409432" z3="8.74136982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05961963" y3="0.49697617" z3="8.47152952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19930748" y3="-1.0227887" z3="7.19965847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.92099571" y3="-0.3422402" z3="6.3746597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.5210669" y3="-1.97153994" z3="6.73080257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01661164" y3="-1.28667893" z3="8.08571475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30186423" y3="-1.87292636" z3="8.96765765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39962125" y3="-0.32408633" z3="8.47761543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15049537" y3="-2.03393447" z3="7.37690799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.78955037" y3="-3.03584176" z3="7.07719126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.96692854" y3="-2.20724186" z3="8.1009958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.71139752" y3="-1.31313106" z3="6.15144426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.03293762" y3="-0.28668773" z3="6.40614695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58620158" y3="-1.8474031" z3="5.74272348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96455981" y3="-1.23841097" z3="5.34173533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32038756" y3="-2.26943102" z3="6.76188347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62384527" y3="-2.09598696" z3="7.83501956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54041671" y3="-0.08868522" z3="7.03125407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50181085" y3="0.90110268" z3="6.56535326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20061186" y3="2.88068917" z3="7.48575577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11498757" y3="3.0840578" z3="7.50722947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71693463" y3="3.8333674" z3="7.27728668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.40075548" y3="2.20534426" z3="6.63581488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.68017129" y3="2.28602122" z3="8.80831641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56904999" y3="3.0437434" z3="9.60402743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76443665" y3="2.07775382" z3="8.74092184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.95977637" y3="1.0161401" z3="9.26543797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35078605" y3="0.71373005" z3="10.25304566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.8837114" y3="1.20097529" z3="9.41762262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18185543" y3="-0.19541307" z3="8.37265252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02635637" y3="-1.35986771" z3="8.8593202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99597262" y3="-0.05120036" z3="7.62569415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.0853,-2.0096,2.42;-2.6296,-1.8546,1.4713;-2.096,-3.0921,2.6386;-1.0357,-1.7097,2.2588;-2.7197,-1.2157,3.5583;-2.6685,-.1338,3.3316;-2.1274,-1.3623,4.4793;-4.174,-1.6075,3.8211;-4.2313,-2.6815,4.0732;-4.7674,-1.4659,2.8995;-4.8342,-.8062,4.9539;-5.8948,-1.105,5.0366;-4.7933,.2731,4.7278;-4.1723,-1.0793,6.2765;-2.3898,-.4229,7.956;-2.7217,-1.1241,8.7414;-2.0596,.497,8.4715;-1.1993,-1.0228,7.1997;-.921,-.3422,6.3747;-1.5211,-1.9715,6.7308;.0166,-1.2867,8.0857;-.3019,-1.8729,8.9677;.3996,-.3241,8.4776;1.1505,-2.0339,7.3769;.7896,-3.0358,7.0772;1.9669,-2.2072,8.101;1.7114,-1.3131,6.1514;2.0329,-.2867,6.4061;2.5862,-1.8474,5.7427;.9646,-1.2384,5.3417;-4.3204,-2.2694,6.7619;-4.6238,-2.096,7.835;-3.5404,-.0887,7.0313;-3.5018,.9011,6.5654;-5.2006,2.8807,7.4858;-4.115,3.0841,7.5072;-5.7169,3.8334,7.2773;-5.4008,2.2053,6.6358;-5.6802,2.286,8.8083;-5.569,3.0437,9.604;-6.7644,2.0778,8.7409;-4.9598,1.0161,9.2654;-5.3508,.7137,10.253;-3.8837,1.201,9.4176;-5.1819,-.1954,8.3727;-5.0264,-1.3599,8.8593;-5.996,-.0512,7.6257;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263409082295</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000579271159 0.000125298134 0.024992168077 0.008421409665</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108882531 0.000065793 0.000105543 0.000180956 0.000254517 0.000361520 0.000611457 0.000717855 0.000991411 0.001271770 0.001514967 0.001765016 0.002896137 0.003154854 0.003927659 0.004538899 0.004564966 0.005109997 0.006762403 0.007474456 0.009039043 0.009532808 0.012898267 0.015552595 0.016765334 0.018841585 0.021758658 0.022938042 0.027035661 0.028957931 0.031350917 0.032885070 0.033569005 0.037849977 0.039588299 0.041498497 0.043492240 0.045939159 0.046936065 0.048477060 0.050613641 0.051434486 0.052403422 0.052954314 0.053520123 0.055159970 0.056991524 0.059103939 0.063199668 0.065783522 0.067431048 0.068885692 0.072047881 0.073640656 0.075992893 0.077655557 0.078995111 0.080784932 0.082490044 0.089027499 0.091056125 0.094199316 0.097038558 0.102603130 0.105837213 0.110151047 0.112166510 0.112664854 0.115588130 0.116562102 0.119651086 0.127346060 0.131891355 0.136318224 0.139101612 0.143726973 0.150516412 0.153585667 0.160269667 0.166391134 0.168375049 0.173085736 0.179276325 0.184011044 0.197288614 0.204220265 0.208035363 0.217586952 0.223949782 0.235749578 0.261987557 0.284892609 0.296468115 0.305870428 0.345627101 0.376521308 0.400302856 0.419150419 0.478215153 0.522116659 0.531013045 0.570918558 0.605117643 0.622499671 0.637608207 0.702880684 0.751264894 0.754975711 0.759534933 0.767232255 0.774882807 0.778277717 0.788184418 0.791762388 0.793753400 0.800654533 0.806530213 0.813627151 0.838810294 0.839571959 0.847152228 0.850596185 0.862268665 0.874139792 0.877951768 0.893247316 0.903170083 0.910134699 0.914792115 0.922159637 0.931536870 0.942328906 1.053648883 1.097516552 1.273261114</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.0973536" y3="-2.00645064" z3="2.41081302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64463634" y3="-1.85526234" z3="1.46315106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.10347025" y3="-3.08861959" z3="2.63143298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04925618" y3="-1.7029304" z3="2.24632449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.73166495" y3="-1.21288962" z3="3.54925385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.68545696" y3="-0.13117447" z3="3.32049631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.1363826" y3="-1.35552822" z3="4.46901449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18376915" y3="-1.60981715" z3="3.81702389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.23629728" y3="-2.68410958" z3="4.0693223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.78101672" y3="-1.47016426" z3="2.89766543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.84179953" y3="-0.81117215" z3="4.95280905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90036437" y3="-1.11526621" z3="5.04168866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80777649" y3="0.26808988" z3="4.72563173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16997002" y3="-1.08052282" z3="6.27152682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38547582" y3="-0.41280395" z3="7.9454243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71599118" y3="-1.10863767" z3="8.73630601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05575145" y3="0.51112677" z3="8.45401741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19381224" y3="-1.01834325" z3="7.19521566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9116529" y3="-0.34282788" z3="6.36744244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.51561455" y3="-1.96913876" z3="6.73065676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01771139" y3="-1.27874329" z3="8.08857357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30668844" y3="-1.85815999" z3="8.97294997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40055454" y3="-0.31424052" z3="8.47597548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15434249" y3="-2.03348168" z3="7.39213254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.79252787" y3="-3.03595387" z3="7.09535611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.96468298" y3="-2.20532504" z3="8.12351141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72718184" y3="-1.32133742" z3="6.16708351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05114991" y3="-0.29496084" z3="6.41888172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60290206" y3="-1.86137041" z3="5.76771565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98661139" y3="-1.24773996" z3="5.35150162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31069774" y3="-2.27063069" z3="6.75972113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62003531" y3="-2.09429437" z3="7.83508791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53624639" y3="-0.08613118" z3="7.01865852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50413792" y3="0.90291982" z3="6.55125741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19608231" y3="2.88118916" z3="7.49240146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10961794" y3="3.07959136" z3="7.51529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70816424" y3="3.8369159" z3="7.28772828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39874516" y3="2.21017265" z3="6.63968104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67864613" y3="2.28305116" z3="8.81216027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56599422" y3="3.03715669" z3="9.61097832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76333646" y3="2.07820235" z3="8.74318657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.96214387" y3="1.00981827" z3="9.26541882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35632677" y3="0.70459542" z3="10.25131231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.88581191" y3="1.19127226" z3="9.42093975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18448262" y3="-0.19853324" z3="8.36940777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02371259" y3="-1.36334545" z3="8.85236348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99676592" y3="-0.05485749" z3="7.62086054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.0974,-2.0065,2.4108;-2.6446,-1.8553,1.4632;-2.1035,-3.0886,2.6314;-1.0493,-1.7029,2.2463;-2.7317,-1.2129,3.5493;-2.6855,-.1312,3.3205;-2.1364,-1.3555,4.469;-4.1838,-1.6098,3.817;-4.2363,-2.6841,4.0693;-4.781,-1.4702,2.8977;-4.8418,-.8112,4.9528;-5.9004,-1.1153,5.0417;-4.8078,.2681,4.7256;-4.17,-1.0805,6.2715;-2.3855,-.4128,7.9454;-2.716,-1.1086,8.7363;-2.0558,.5111,8.454;-1.1938,-1.0183,7.1952;-.9117,-.3428,6.3674;-1.5156,-1.9691,6.7307;.0177,-1.2787,8.0886;-.3067,-1.8582,8.9729;.4006,-.3142,8.476;1.1543,-2.0335,7.3921;.7925,-3.036,7.0954;1.9647,-2.2053,8.1235;1.7272,-1.3213,6.1671;2.0511,-.295,6.4189;2.6029,-1.8614,5.7677;.9866,-1.2477,5.3515;-4.3107,-2.2706,6.7597;-4.62,-2.0943,7.8351;-3.5362,-.0861,7.0187;-3.5041,.9029,6.5513;-5.1961,2.8812,7.4924;-4.1096,3.0796,7.5153;-5.7082,3.8369,7.2877;-5.3987,2.2102,6.6397;-5.6786,2.2831,8.8122;-5.566,3.0372,9.611;-6.7633,2.0782,8.7432;-4.9621,1.0098,9.2654;-5.3563,.7046,10.2513;-3.8858,1.1913,9.4209;-5.1845,-.1985,8.3694;-5.0237,-1.3633,8.8524;-5.9968,-.0549,7.6209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263446454618</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000232090198 0.000068672423 0.025567407673 0.008418968690</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001938901357 0.001292600905</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108901443 0.000066456 0.000113354 0.000171024 0.000256938 0.000314616 0.000608385 0.000712950 0.000988505 0.001272731 0.001504860 0.001763354 0.002896177 0.003155521 0.003934709 0.004545939 0.004561245 0.005109573 0.006763783 0.007476577 0.009038796 0.009532967 0.012899959 0.015552710 0.016765342 0.018853811 0.021773364 0.022943682 0.027035423 0.028958272 0.031351527 0.032885301 0.033569332 0.037852174 0.039588739 0.041498314 0.043492999 0.045940508 0.046936087 0.048478330 0.050613605 0.051436002 0.052404480 0.052954157 0.053520237 0.055159611 0.056991264 0.059107265 0.063200637 0.065788817 0.067431650 0.068888001 0.072047946 0.073640621 0.075993224 0.077655533 0.078994660 0.080784920 0.082489951 0.089027568 0.091056084 0.094202726 0.097038974 0.102603278 0.105837179 0.110156807 0.112168345 0.112665100 0.115595315 0.116563230 0.119652456 0.127350812 0.131891299 0.136318183 0.139103427 0.143728707 0.150517188 0.153585460 0.160269666 0.166391174 0.168375185 0.173086121 0.179276900 0.184011115 0.197289126 0.204220549 0.208036156 0.217586187 0.223951514 0.235749808 0.261987086 0.284893457 0.296468074 0.305872189 0.345626544 0.376524533 0.400303210 0.419151788 0.478214790 0.522116959 0.531013099 0.570918501 0.605117645 0.622502368 0.637608267 0.702881061 0.751265259 0.754976036 0.759534833 0.767232439 0.774882815 0.778277686 0.788184731 0.791762373 0.793753400 0.800654595 0.806530181 0.813627189 0.838810296 0.839571872 0.847153753 0.850596222 0.862268652 0.874139817 0.877951775 0.893247621 0.903171091 0.910134724 0.914793306 0.922159463 0.931536849 0.942329144 1.053648564 1.097516699 1.273262483</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.11081037" y3="-2.00461213" z3="2.39757769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.66340438" y3="-1.85652012" z3="1.45248178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.112236" y3="-3.08648784" z3="2.6196884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06458986" y3="-1.69775485" z3="2.22737268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.74222813" y3="-1.2116976" z3="3.53804237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.70036019" y3="-0.13011731" z3="3.30783691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14254184" y3="-1.35150855" z3="4.45552914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19194789" y3="-1.61256835" z3="3.81261529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.24031771" y3="-2.68671384" z3="4.06633586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.79383608" y3="-1.47553214" z3="2.89585647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.8464499" y3="-0.81453073" z3="4.95066267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90356579" y3="-1.12183894" z3="5.04547852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.81723761" y3="0.2645483" z3="4.72214998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16777158" y3="-1.0806462" z3="6.26647405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38236549" y3="-0.40241544" z3="7.93639554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71080081" y3="-1.09285627" z3="8.73293143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18992049" y3="-1.01340272" z3="7.19153804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.90354301" y3="-0.3429446" z3="6.36097082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.51150886" y3="-1.96634143" z3="6.73126273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01716605" y3="-1.27047606" z3="8.09231144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31339027" y3="-1.84274" z3="8.97910166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40016709" y3="-0.30414471" z3="8.47508895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15619042" y3="-2.03295777" z3="7.40842763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.792975" y3="-3.03565163" z3="7.11415885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.96017797" y3="-2.20397667" z3="8.14705367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7413712" y3="-1.32921918" z3="6.18442758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.06959367" y3="-0.30371614" z3="6.43426247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61671197" y3="-1.87589004" z3="5.79328305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.00660569" y3="-1.25472895" z3="5.36371341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30117361" y3="-2.27104761" z3="6.75500079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61086758" y3="-2.09582216" z3="7.83133129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53645217" y3="-0.08281313" z3="7.01127306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51015866" y3="0.90573731" z3="6.54239281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19287673" y3="2.88167797" z3="7.49869546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10579194" y3="3.07649465" z3="7.52223569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70197838" y3="3.83989594" z3="7.29824037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39790213" y3="2.21486796" z3="6.64323108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67697935" y3="2.27932731" z3="8.81595366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56437401" y3="3.03054172" z3="9.61753223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.76179462" y3="2.07558921" z3="8.74554024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.96152292" y3="1.00434477" z3="9.26557881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35723025" y3="0.69593857" z3="10.24979596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.88540503" y3="1.18467717" z3="9.42353683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1812024" y3="-0.20179145" z3="8.36644091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01583554" y3="-1.36694542" z3="8.84810239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99534543" y3="-0.05949743" z3="7.6198388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.1108,-2.0046,2.3976;-2.6634,-1.8565,1.4525;-2.1122,-3.0865,2.6197;-1.0646,-1.6978,2.2274;-2.7422,-1.2117,3.538;-2.7004,-.1301,3.3078;-2.1425,-1.3515,4.4555;-4.1919,-1.6126,3.8126;-4.2403,-2.6867,4.0663;-4.7938,-1.4755,2.8959;-4.8464,-.8145,4.9507;-5.9036,-1.1218,5.0455;-4.8172,.2645,4.7221;-4.1678,-1.0806,6.2665;-2.3824,-.4024,7.9364;-2.7108,-1.0929,8.7329;-2.0527,.5256,8.4376;-1.1899,-1.0134,7.1915;-.9035,-.3429,6.361;-1.5115,-1.9663,6.7313;.0172,-1.2705,8.0923;-.3134,-1.8427,8.9791;.4002,-.3041,8.4751;1.1562,-2.033,7.4084;.793,-3.0357,7.1142;1.9602,-2.204,8.1471;1.7414,-1.3292,6.1844;2.0696,-.3037,6.4343;2.6167,-1.8759,5.7933;1.0066,-1.2547,5.3637;-4.3012,-2.271,6.755;-4.6109,-2.0958,7.8313;-3.5365,-.0828,7.0113;-3.5102,.9057,6.5424;-5.1929,2.8817,7.4987;-4.1058,3.0765,7.5222;-5.702,3.8399,7.2982;-5.3979,2.2149,6.6432;-5.677,2.2793,8.816;-5.5644,3.0305,9.6175;-6.7618,2.0756,8.7455;-4.9615,1.0043,9.2656;-5.3572,.6959,10.2498;-3.8854,1.1847,9.4235;-5.1812,-.2018,8.3664;-5.0158,-1.3669,8.8481;-5.9953,-.0595,7.6198;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263468795483</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000453679714 0.000080075434 0.026291462793 0.008416162755</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108897502 0.000066792 0.000112894 0.000172711 0.000248119 0.000303322 0.000610525 0.000710263 0.000990854 0.001272329 0.001505988 0.001763863 0.002896309 0.003157961 0.003934320 0.004545766 0.004563004 0.005112853 0.006763998 0.007476783 0.009038635 0.009534023 0.012899963 0.015552933 0.016765529 0.018855048 0.021777828 0.022943342 0.027035226 0.028958283 0.031351645 0.032885317 0.033569235 0.037851695 0.039589138 0.041498951 0.043492685 0.045940878 0.046936040 0.048478466 0.050613597 0.051436145 0.052404712 0.052953903 0.053520363 0.055159273 0.056991450 0.059107284 0.063201198 0.065789538 0.067432045 0.068888208 0.072048075 0.073640545 0.075993414 0.077655392 0.078994140 0.080785388 0.082489961 0.089027878 0.091056164 0.094205404 0.097039099 0.102603631 0.105837290 0.110159027 0.112168767 0.112664975 0.115595476 0.116563733 0.119653203 0.127352434 0.131891344 0.136318181 0.139103226 0.143730040 0.150517132 0.153585401 0.160269710 0.166391321 0.168375097 0.173086009 0.179277159 0.184011117 0.197290407 0.204220542 0.208036478 0.217585958 0.223950753 0.235747586 0.261987023 0.284893331 0.296467954 0.305872005 0.345627457 0.376524989 0.400303659 0.419151871 0.478214474 0.522117097 0.531013096 0.570918816 0.605117662 0.622502278 0.637608446 0.702881253 0.751265355 0.754976061 0.759535280 0.767232429 0.774882864 0.778277709 0.788184757 0.791762515 0.793753388 0.800654607 0.806530171 0.813627113 0.838810268 0.839571858 0.847154083 0.850596311 0.862268649 0.874139874 0.877952696 0.893247733 0.903171143 0.910134757 0.914793615 0.922159148 0.931536814 0.942330627 1.053651638 1.097523800 1.273264765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.12642908" y3="-2.00207398" z3="2.38150052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.68556708" y3="-1.85574992" z3="1.43995261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.12331624" y3="-3.08390415" z3="2.60374941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08223508" y3="-1.69218942" z3="2.20443352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.75308414" y3="-1.2107865" z3="3.52576414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.71548828" y3="-0.12913735" z3="3.29516688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.14775776" y3="-1.34891816" z3="4.43995358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20015955" y3="-1.61546419" z3="3.80858275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.24418749" y3="-2.68950424" z3="4.06352659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.80738603" y3="-1.48089615" z3="2.89496468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.8505268" y3="-0.81821501" z3="4.94939081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90628329" y3="-1.12837273" z3="5.05031455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.82566788" y3="0.26073504" z3="4.71966533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1641698" y3="-1.08133455" z3="6.26201908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37947542" y3="-0.39440385" z3="7.92981476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70714217" y3="-1.08033626" z3="8.73059897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.05017665" y3="0.5366465" z3="8.42543603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1860295" y3="-1.00984029" z3="7.19021323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.89643585" y3="-0.34368" z3="6.35733189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50718004" y3="-1.96466067" z3="6.7336744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0169403" y3="-1.26334223" z3="8.09766027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31907899" y3="-1.82928736" z3="8.98641304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39966926" y3="-0.29527895" z3="8.47634099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15824949" y3="-2.03222707" z3="7.4252124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.79379819" y3="-3.03484723" z3="7.13228643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95604518" y3="-2.20296131" z3="8.17058617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.75515433" y3="-1.33524864" z3="6.20317001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.08714012" y3="-0.31080226" z3="6.45231564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63023278" y3="-1.88763994" z3="5.81957452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.02621112" y3="-1.25932554" z3="5.37741733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29078262" y3="-2.27193137" z3="6.75187291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60252002" y3="-2.09590359" z3="7.82887616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.5344803" y3="-0.08030357" z3="7.00398806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51363334" y3="0.90817322" z3="6.53483082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19077425" y3="2.88263428" z3="7.50342489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10352094" y3="3.07628698" z3="7.52722656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69903916" y3="3.84210446" z3="7.30707969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39686128" y3="2.21944809" z3="6.64544587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67477935" y3="2.2755346" z3="8.81849811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56278001" y3="3.02409173" z3="9.62265071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.75944692" y3="2.07133151" z3="8.74730054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.95844719" y3="0.9997379" z3="9.26421816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35354034" y3="0.6886928" z3="10.24784831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.8823783" y3="1.18014242" z3="9.42231534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17783776" y3="-0.20476528" z3="8.36293239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00937208" y3="-1.37013066" z3="8.84254555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99295382" y3="-0.06275985" z3="7.61726722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.1264,-2.0021,2.3815;-2.6856,-1.8557,1.44;-2.1233,-3.0839,2.6037;-1.0822,-1.6922,2.2044;-2.7531,-1.2108,3.5258;-2.7155,-.1291,3.2952;-2.1478,-1.3489,4.44;-4.2002,-1.6155,3.8086;-4.2442,-2.6895,4.0635;-4.8074,-1.4809,2.895;-4.8505,-.8182,4.9494;-5.9063,-1.1284,5.0503;-4.8257,.2607,4.7197;-4.1642,-1.0813,6.262;-2.3795,-.3944,7.9298;-2.7071,-1.0803,8.7306;-2.0502,.5366,8.4254;-1.186,-1.0098,7.1902;-.8964,-.3437,6.3573;-1.5072,-1.9647,6.7337;.0169,-1.2633,8.0977;-.3191,-1.8293,8.9864;.3997,-.2953,8.4763;1.1582,-2.0322,7.4252;.7938,-3.0348,7.1323;1.956,-2.203,8.1706;1.7552,-1.3352,6.2032;2.0871,-.3108,6.4523;2.6302,-1.8876,5.8196;1.0262,-1.2593,5.3774;-4.2908,-2.2719,6.7519;-4.6025,-2.0959,7.8289;-3.5345,-.0803,7.004;-3.5136,.9082,6.5348;-5.1908,2.8826,7.5034;-4.1035,3.0763,7.5272;-5.699,3.8421,7.3071;-5.3969,2.2194,6.6454;-5.6748,2.2755,8.8185;-5.5628,3.0241,9.6227;-6.7594,2.0713,8.7473;-4.9584,.9997,9.2642;-5.3535,.6887,10.2478;-3.8824,1.1801,9.4223;-5.1778,-.2048,8.3629;-5.0094,-1.3701,8.8425;-5.993,-.0628,7.6173;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263481818202</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000353548203 0.000054105152 0.025575247342 0.008418032747</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108898837 0.000065483 0.000114415 0.000172330 0.000240909 0.000288908 0.000612328 0.000711984 0.000991829 0.001272262 0.001506626 0.001764373 0.002896211 0.003157982 0.003934581 0.004546108 0.004562880 0.005112196 0.006764035 0.007477531 0.009038543 0.009534142 0.012899570 0.015553383 0.016765490 0.018855702 0.021779000 0.022943274 0.027035199 0.028958276 0.031351677 0.032885301 0.033569207 0.037851629 0.039589251 0.041500327 0.043492517 0.045941406 0.046935877 0.048478585 0.050613582 0.051436105 0.052405176 0.052953405 0.053520282 0.055158753 0.056991029 0.059107402 0.063201022 0.065790165 0.067431868 0.068888311 0.072047959 0.073640405 0.075993447 0.077655090 0.078993491 0.080785366 0.082489943 0.089028256 0.091056186 0.094206258 0.097039318 0.102603932 0.105837272 0.110160708 0.112168964 0.112664823 0.115595676 0.116564321 0.119653474 0.127352912 0.131891410 0.136318080 0.139103168 0.143730249 0.150517161 0.153585007 0.160269620 0.166391325 0.168375074 0.173085969 0.179277140 0.184011201 0.197290608 0.204220408 0.208036449 0.217584665 0.223950644 0.235744881 0.261987850 0.284892923 0.296467679 0.305871887 0.345627994 0.376525643 0.400304083 0.419152728 0.478214134 0.522117096 0.531013107 0.570918878 0.605117670 0.622502295 0.637608507 0.702881242 0.751265401 0.754976056 0.759535126 0.767232423 0.774882857 0.778277695 0.788184753 0.791762493 0.793753391 0.800654541 0.806530162 0.813626890 0.838810275 0.839571828 0.847154184 0.850596310 0.862268640 0.874139850 0.877952777 0.893247747 0.903171204 0.910134785 0.914794333 0.922158797 0.931536909 0.942330988 1.053652728 1.097527954 1.273264063</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.144748" y3="-2.00544387" z3="2.36351752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.7105056" y3="-1.85826714" z3="1.42606339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.14157234" y3="-3.08724847" z3="2.58554223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.10150752" y3="-1.69697317" z3="2.17885827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.76229856" y3="-1.21338442" z3="3.5122586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.72464571" y3="-0.13184342" z3="3.28147106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.15123651" y3="-1.35245971" z3="4.42260605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20809244" y3="-1.61586022" z3="3.80422782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25202727" y3="-2.68939214" z3="4.06093159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.8204591" y3="-1.48177625" z3="2.89400356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.85044674" y3="-0.81614987" z3="4.94762621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.9061636" y3="-1.12422038" z3="5.05462067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8252438" y3="0.26238174" z3="4.7166895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15861722" y3="-1.07894857" z3="6.25740091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3757132" y3="-0.38645068" z3="7.92537812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70331935" y3="-1.06852759" z3="8.72951669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04638789" y3="0.5470559" z3="8.41636152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18154174" y3="-1.00631193" z3="7.19051787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.88847254" y3="-0.34415961" z3="6.35558255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50256377" y3="-1.96280003" z3="6.73749116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01770643" y3="-1.25725831" z3="8.10385511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32319047" y3="-1.81829705" z3="8.99383401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40020107" y3="-0.28798461" z3="8.47967012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16113059" y3="-2.03113058" z3="7.44104128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.79572502" y3="-3.0334337" z3="7.14824949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95328036" y3="-2.20225681" z3="8.19231887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.76861776" y3="-1.33893239" z3="6.22162056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.10350112" y3="-0.31555159" z3="6.4712045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64370038" y3="-1.89573266" z3="5.84452992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.04520683" y3="-1.26127503" z3="5.39120835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27955432" y3="-2.27049427" z3="6.74564731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5928173" y3="-2.09673546" z3="7.82336544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53171011" y3="-0.0763864" z3="6.99950485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51522387" y3="0.91252409" z3="6.53112805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19164806" y3="2.88276655" z3="7.50826562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10443963" y3="3.07670944" z3="7.53254024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70026704" y3="3.84274407" z3="7.31534234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.3977362" y3="2.22253539" z3="6.6480391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67519899" y3="2.27096784" z3="8.82132785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56461995" y3="3.01729393" z3="9.62773338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.75954655" y3="2.06532049" z3="8.74919106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.95697871" y3="0.99510766" z3="9.26371737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35181753" y3="0.68083676" z3="10.24644719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.88124576" y3="1.17672465" z3="9.42268459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1736005" y3="-0.20761153" z3="8.35964108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00156076" y3="-1.37360189" z3="8.83749274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98983493" y3="-0.0667315" z3="7.61508613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.1447,-2.0054,2.3635;-2.7105,-1.8583,1.4261;-2.1416,-3.0872,2.5855;-1.1015,-1.697,2.1789;-2.7623,-1.2134,3.5123;-2.7246,-.1318,3.2815;-2.1512,-1.3525,4.4226;-4.2081,-1.6159,3.8042;-4.252,-2.6894,4.0609;-4.8205,-1.4818,2.894;-4.8504,-.8161,4.9476;-5.9062,-1.1242,5.0546;-4.8252,.2624,4.7167;-4.1586,-1.0789,6.2574;-2.3757,-.3865,7.9254;-2.7033,-1.0685,8.7295;-2.0464,.5471,8.4164;-1.1815,-1.0063,7.1905;-.8885,-.3442,6.3556;-1.5026,-1.9628,6.7375;.0177,-1.2573,8.1039;-.3232,-1.8183,8.9938;.4002,-.288,8.4797;1.1611,-2.0311,7.441;.7957,-3.0334,7.1482;1.9533,-2.2023,8.1923;1.7686,-1.3389,6.2216;2.1035,-.3156,6.4712;2.6437,-1.8957,5.8445;1.0452,-1.2613,5.3912;-4.2796,-2.2705,6.7456;-4.5928,-2.0967,7.8234;-3.5317,-.0764,6.9995;-3.5152,.9125,6.5311;-5.1916,2.8828,7.5083;-4.1044,3.0767,7.5325;-5.7003,3.8427,7.3153;-5.3977,2.2225,6.648;-5.6752,2.271,8.8213;-5.5646,3.0173,9.6277;-6.7595,2.0653,8.7492;-4.957,.9951,9.2637;-5.3518,.6808,10.2464;-3.8812,1.1767,9.4227;-5.1736,-.2076,8.3596;-5.0016,-1.3736,8.8375;-5.9898,-.0667,7.6151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263485972422</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000397776824 0.000058722112 0.006120322591 0.001590811088</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.108898632 0.000069349 0.000117390 0.000168526 0.000254783 0.000302603 0.000613102 0.000711978 0.000991927 0.001272245 0.001509616 0.001767416 0.002896637 0.003157954 0.003934721 0.004546193 0.004562854 0.005112181 0.006763928 0.007479081 0.009038566 0.009534099 0.012899678 0.015553514 0.016765459 0.018856669 0.021780632 0.022943213 0.027035876 0.028958312 0.031352066 0.032885288 0.033569192 0.037851587 0.039589339 0.041501685 0.043493098 0.045941950 0.046935798 0.048478551 0.050613582 0.051436121 0.052405213 0.052953038 0.053520238 0.055158540 0.056990865 0.059107479 0.063200912 0.065790165 0.067431733 0.068888146 0.072047885 0.073640290 0.075993288 0.077654945 0.078992894 0.080785388 0.082489846 0.089028343 0.091056211 0.094207800 0.097039412 0.102604392 0.105837295 0.110163136 0.112169596 0.112664709 0.115597377 0.116565039 0.119653834 0.127354996 0.131891514 0.136317962 0.139103061 0.143731730 0.150517159 0.153584646 0.160269644 0.166391492 0.168375253 0.173085673 0.179277141 0.184011282 0.197290835 0.204220497 0.208037106 0.217584097 0.223950821 0.235743087 0.261987909 0.284892736 0.296467438 0.305872168 0.345632523 0.376527112 0.400304214 0.419153734 0.478215475 0.522117600 0.531013113 0.570919566 0.605117671 0.622503149 0.637608671 0.702882210 0.751265548 0.754976308 0.759535401 0.767232451 0.774882859 0.778277689 0.788184828 0.791762553 0.793753424 0.800654495 0.806530207 0.813627057 0.838810548 0.839572970 0.847154263 0.850596934 0.862268669 0.874139966 0.877953426 0.893247800 0.903171548 0.910134991 0.914794242 0.922158570 0.931538382 0.942331242 1.053675760 1.097536321 1.273271223</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.14614155" y3="-2.0033743" z3="2.36315336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71246636" y3="-1.85592357" z3="1.42611506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.14194199" y3="-3.08541128" z3="2.5843377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1032569" y3="-1.69387431" z3="2.17824988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.76386641" y3="-1.21268738" z3="3.51269004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.72729489" y3="-0.13088989" z3="3.282626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.15229897" y3="-1.35189671" z3="4.42267355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20919664" y3="-1.61670128" z3="3.8048903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25193486" y3="-2.69041973" z3="4.06134414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.82193521" y3="-1.48300571" z3="2.89486547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.85229052" y3="-0.81793684" z3="4.94850071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.9076229" y3="-1.12754985" z3="5.05585396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.82861356" y3="0.26079742" z3="4.71751378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1592931" y3="-1.0800048" z3="6.25790873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37533168" y3="-0.3872353" z3="7.92467048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70289011" y3="-1.06967984" z3="8.72845445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.04618776" y3="0.54599712" z3="8.41619617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18100008" y3="-1.00649534" z3="7.18975563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.88700265" y3="-0.34318601" z3="6.3561758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.50224609" y3="-1.96201006" z3="6.73496249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01729407" y3="-1.25935752" z3="8.10378013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32473665" y3="-1.82194174" z3="8.99227925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39957048" y3="-0.29090331" z3="8.48182129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.161325" y3="-2.03212269" z3="7.44097093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.79581002" y3="-3.03345117" z3="7.1450521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95208996" y3="-2.20554449" z3="8.19316028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.77135631" y3="-1.33718394" z3="6.22445357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.10662321" y3="-0.31475672" z3="6.47732482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64664754" y3="-1.893588" z3="5.84742697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.04942355" y3="-1.25681441" z3="5.39302858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28024487" y3="-2.27121175" z3="6.74726665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59296659" y3="-2.09636502" z3="7.82514019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53115348" y3="-0.07705196" z3="6.99878611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5147207" y3="0.91167219" z3="6.53002424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19173197" y3="2.88264386" z3="7.50642849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10457405" y3="3.0769934" z3="7.5300692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70079746" y3="3.84230164" z3="7.31310612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39795866" y3="2.22176176" z3="6.64675295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.67446497" y3="2.2715743" z3="8.8200984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56356925" y3="3.01840341" z3="9.62598706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.75882273" y3="2.06567134" z3="8.74870037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.95572959" y3="0.99611624" z3="9.2628038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34969475" y3="0.6825121" z3="10.24607669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.87986023" y3="1.17800934" z3="9.42069495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17319095" y3="-0.20724977" z3="8.35976007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0011457" y3="-1.37276953" z3="8.83817148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98944933" y3="-0.06652259" z3="7.61524948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.1461,-2.0034,2.3632;-2.7125,-1.8559,1.4261;-2.1419,-3.0854,2.5843;-1.1033,-1.6939,2.1782;-2.7639,-1.2127,3.5127;-2.7273,-.1309,3.2826;-2.1523,-1.3519,4.4227;-4.2092,-1.6167,3.8049;-4.2519,-2.6904,4.0613;-4.8219,-1.483,2.8949;-4.8523,-.8179,4.9485;-5.9076,-1.1275,5.0559;-4.8286,.2608,4.7175;-4.1593,-1.08,6.2579;-2.3753,-.3872,7.9247;-2.7029,-1.0697,8.7285;-2.0462,.546,8.4162;-1.181,-1.0065,7.1898;-.887,-.3432,6.3562;-1.5022,-1.962,6.735;.0173,-1.2594,8.1038;-.3247,-1.8219,8.9923;.3996,-.2909,8.4818;1.1613,-2.0321,7.441;.7958,-3.0335,7.1451;1.9521,-2.2055,8.1932;1.7714,-1.3372,6.2245;2.1066,-.3148,6.4773;2.6466,-1.8936,5.8474;1.0494,-1.2568,5.393;-4.2802,-2.2712,6.7473;-4.593,-2.0964,7.8251;-3.5312,-.0771,6.9988;-3.5147,.9117,6.53;-5.1917,2.8826,7.5064;-4.1046,3.077,7.5301;-5.7008,3.8423,7.3131;-5.398,2.2218,6.6468;-5.6745,2.2716,8.8201;-5.5636,3.0184,9.626;-6.7588,2.0657,8.7487;-4.9557,.9961,9.2628;-5.3497,.6825,10.2461;-3.8799,1.178,9.4207;-5.1732,-.2072,8.3598;-5.0011,-1.3728,8.8382;-5.9894,-.0665,7.6152;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263486169487</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="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-974.70941775 22.82946139 28.09209018 34.95122721 47.85236596 58.84632628 78.20931718 82.51161302 93.53099233 113.70077725 120.63685005 131.16768561 155.79975037 185.76849846 209.56584230 222.33426625 246.01287237 248.54270713 259.13339641 273.32607776 298.94491751 303.35035733 326.13004577 353.06980340 393.97710654 432.52371848 442.31016087 468.05258514 501.45579189 521.10955353 588.59353865 622.91529090 675.22492074 753.33158108 759.74338198 774.13216397 779.74656701 817.47264520 840.31808154 852.30628384 865.06789866 890.60813952 897.89374061 911.70149987 928.38100365 942.25508050 964.61620471 1002.33804101 1006.67033316 1010.42201726 1024.92481087 1046.68952927 1068.20534100 1083.94114452 1093.65796224 1115.35993549 1119.77770803 1124.77555351 1130.73782741 1140.10199925 1143.05929261 1158.13906682 1167.68824036 1196.31305085 1222.26881847 1236.74608794 1265.90691441 1271.70596323 1275.94101667 1284.78706418 1309.13539822 1320.04884030 1332.92277958 1336.79956201 1344.70090810 1348.05741700 1366.11395283 1380.52417368 1386.70195252 1396.15582376 1399.04346320 1405.41962779 1416.49336919 1429.16371405 1430.38114091 1433.53520298 1435.59734163 1464.72284483 1472.60376479 1481.47773008 1484.94212805 1486.52748389 1487.89951562 1490.46481875 1490.70584098 1494.03868332 1495.26262284 1497.52436000 1499.96548229 1502.10005392 1503.07110214 1503.83917085 1538.19965161 1635.32781983 1685.94387042 1833.29475369 2964.83682500 3018.96505276 3028.14459495 3028.26151626 3031.68788794 3033.37165520 3033.91191696 3035.92085298 3038.84451448 3041.55122660 3043.90363009 3047.61996362 3059.47071475 3070.53867202 3082.40794089 3085.46558383 3088.57341681 3090.93523720 3101.58741092 3108.32046671 3111.85080786 3118.64926749 3119.26880147 3121.81611992 3124.34629863 3126.24507844 3127.00216927 3127.61221451 3200.48552701</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2257,3.329,-.5344;-3.1206,4.3905,-.822;-3.5911,3.2997,.5074;-4.0039,2.8819,-1.1764;-1.9001,2.5857,-.6701;-1.5711,2.6007,-1.7266;-2.0494,1.5214,-.4122;-.7955,3.1717,.2096;-1.1047,3.1368,1.2696;-.6476,4.2374,-.0431;.5511,2.4456,.072;1.3054,2.964,.6912;.8887,2.4688,-.9783;.4587,1.0229,.5525;.059,-1.4181,-.0149;.3798,-1.8141,.9646;.4063,-2.1389,-.777;-1.472,-1.3527,-.058;-1.7872,-.9112,-1.0208;-1.819,-.6636,.7342;-2.1339,-2.7168,.1329;-1.714,-3.193,1.0383;-1.8633,-3.3764,-.7148;-3.6586,-2.6623,.2662;-3.9208,-2.0753,1.1665;-4.0334,-3.6857,.4489;-4.3781,-2.0748,-.9471;-4.1016,-2.6129,-1.8722;-5.4733,-2.1466,-.8319;-4.1318,-1.0086,-1.0936;.2632,.8527,1.8197;1.0545,.0959,2.1219;.7064,-.0752,-.2735;.9082,.163,-1.3223;3.5001,-.0426,-2.2656;2.7287,-.6704,-2.7463;4.227,.2506,-3.0423;3.0104,.8798,-1.9084;4.1962,-.7911,-1.131;4.7748,-1.6303,-1.5559;4.9398,-.1234,-.6571;3.2774,-1.358,-.0476;3.8852,-1.9217,.6826;2.568,-2.0898,-.4681;2.548,-.3147,.7832;2.1257,-.6358,1.9388;2.9326,.7207,.6397;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.22569841" y3="3.32903874" z3="-0.53443608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12060612" y3="4.39052021" z3="-0.82204514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.59106113" y3="3.29969353" z3="0.50738594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.00386588" y3="2.88194921" z3="-1.17642851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90011109" y3="2.58566363" z3="-0.67014203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57111348" y3="2.60069873" z3="-1.72659235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.04943364" y3="1.52140089" z3="-0.41224369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.79547005" y3="3.17170994" z3="0.20957701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.10467103" y3="3.13679842" z3="1.26959699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.64756956" y3="4.23743284" z3="-0.0430658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.55112295" y3="2.44562994" z3="0.07197506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="1.30541585" y3="2.96399984" z3="0.69120543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.88867005" y3="2.46875631" z3="-0.97831551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.45873179" y3="1.02293505" z3="0.55247221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05901416" y3="-1.41813676" z3="-0.01492263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.37984568" y3="-1.81410193" z3="0.96455297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.40633281" y3="-2.13887919" z3="-0.77699617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.47195672" y3="-1.35271153" z3="-0.05803317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78717417" y3="-0.91123698" z3="-1.02084534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.81901621" y3="-0.66355425" z3="0.73421435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.13394927" y3="-2.71675039" z3="0.13289297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.71402515" y3="-3.193008" z3="1.03829846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.86328663" y3="-3.37637743" z3="-0.71480263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.65859472" y3="-2.6622825" z3="0.26622827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.92079186" y3="-2.07525366" z3="1.1664936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.03343194" y3="-3.68565161" z3="0.44894628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.37809022" y3="-2.07484113" z3="-0.94712717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.10163651" y3="-2.61293021" z3="-1.8721886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-5.47327462" y3="-2.14663315" z3="-0.83186091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.13181338" y3="-1.00863295" z3="-1.09362466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.26320805" y3="0.85272149" z3="1.81970238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="1.05445213" y3="0.09587538" z3="2.12185198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.70636828" y3="-0.07519516" z3="-0.27345715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.9081705" y3="0.16301842" z3="-1.32232002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.50014577" y3="-0.04261498" z3="-2.26563358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.72870759" y3="-0.67037285" z3="-2.74630617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.22704168" y3="0.25055566" z3="-3.04225291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.01039329" y3="0.8797915" z3="-1.90835859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="4.19622914" y3="-0.79109515" z3="-1.13099215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="4.77475373" y3="-1.63032362" z3="-1.55586036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.93978421" y3="-0.12335431" z3="-0.65710029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="3.27740408" y3="-1.35802483" z3="-0.04761174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="3.88524422" y3="-1.92173765" z3="0.68255255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.56803592" y3="-2.08982752" z3="-0.46805343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="2.54800389" y3="-0.31466611" z3="0.78319821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="2.12573924" y3="-0.63575534" z3="1.93883986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.93259593" y3="0.72065094" z3="0.63972183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2257,3.329,-.5344;-3.1206,4.3905,-.822;-3.5911,3.2997,.5074;-4.0039,2.8819,-1.1764;-1.9001,2.5857,-.6701;-1.5711,2.6007,-1.7266;-2.0494,1.5214,-.4122;-.7955,3.1717,.2096;-1.1047,3.1368,1.2696;-.6476,4.2374,-.0431;.5511,2.4456,.072;1.3054,2.964,.6912;.8887,2.4688,-.9783;.4587,1.0229,.5525;.059,-1.4181,-.0149;.3798,-1.8141,.9646;.4063,-2.1389,-.777;-1.472,-1.3527,-.058;-1.7872,-.9112,-1.0208;-1.819,-.6636,.7342;-2.1339,-2.7168,.1329;-1.714,-3.193,1.0383;-1.8633,-3.3764,-.7148;-3.6586,-2.6623,.2662;-3.9208,-2.0753,1.1665;-4.0334,-3.6857,.4489;-4.3781,-2.0748,-.9471;-4.1016,-2.6129,-1.8722;-5.4733,-2.1466,-.8319;-4.1318,-1.0086,-1.0936;.2632,.8527,1.8197;1.0545,.0959,2.1219;.7064,-.0752,-.2735;.9082,.163,-1.3223;3.5001,-.0426,-2.2656;2.7287,-.6704,-2.7463;4.227,.2506,-3.0423;3.0104,.8798,-1.9084;4.1962,-.7911,-1.131;4.7748,-1.6303,-1.5559;4.9398,-.1234,-.6571;3.2774,-1.358,-.0476;3.8852,-1.9217,.6826;2.568,-2.0898,-.4681;2.548,-.3147,.7832;2.1257,-.6358,1.9388;2.9326,.7207,.6397;</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">-739.263486169487</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429445470506</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834040698981</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">0.447407847776</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451184586052</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812301583435</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053960294</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000120049558</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379179397044</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884306772443</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263486169487</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429445470506</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834040698981</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">0.447407847776</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451184586052</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812301583435</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053960294</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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