<?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="-6.38437966" y3="-0.73004364" z3="2.47854418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.84809286" y3="-1.55799874" z3="3.04229617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.88716546" y3="-0.67993271" z3="1.49790692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.60591866" y3="0.20903832" z3="3.01768343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87812142" y3="-0.92363057" z3="2.31215646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48427779" y3="-0.13754636" z3="1.64365654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.68192807" y3="-1.8853719" z3="1.80221137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08932146" y3="-0.87826386" z3="3.62350464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25820372" y3="0.10163749" z3="4.10746831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.00919415" y3="-0.9293879" z3="3.39681856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44814524" y3="-1.99924123" z3="4.59489772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36425297" y3="-2.98341711" z3="4.09711801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.50536616" y3="-1.9301104" z3="4.91417606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62781015" y3="-2.09240369" z3="5.8523679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.60035881" y3="-1.42958786" z3="7.20788017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20986692" y3="-2.41947321" z3="6.90655558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.92297078" y3="-1.5559155" z3="8.25712397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.48277306" y3="-0.3936702" z3="7.09771814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87058542" y3="0.60240261" z3="7.38325449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17772811" y3="-0.31048891" z3="6.03801998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.74638304" y3="-0.71129117" z3="7.94955575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54524078" y3="0.01246699" z3="7.70183064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13808344" y3="-1.70826048" z3="7.66897423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49714237" y3="-0.67211317" z3="9.45856519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.25257199" y3="-1.43396664" z3="9.73703499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05216938" y3="0.30600188" z3="9.72437604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7661545" y3="-0.89523005" z3="10.27679584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.52441288" y3="-0.12260922" z3="10.05611052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55810635" y3="-0.86375415" z3="11.35994114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21642972" y3="-1.87808569" z3="10.04959489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85472319" y3="-3.128943" z3="6.5959568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.97512443" y3="-2.71907205" z3="7.61355017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79205524" y3="-1.08389794" z3="6.33322247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67983648" y3="-0.20515202" z3="5.69263609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.89632095" y3="2.18556224" z3="6.63074043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13106183" y3="1.40722325" z3="5.88413565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.80277798" y3="3.14186925" z3="6.08832916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76316756" y3="2.26796958" z3="7.31072291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.615544" y3="1.87045934" z3="7.4030519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.78098257" y3="1.744094" z3="6.69153279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34609715" y3="2.74514714" z3="8.02153496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.70674082" y3="0.66024201" z3="8.33526946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42692769" y3="0.88760808" z3="9.14600424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.74308249" y3="0.47895509" z3="8.84098244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21748203" y3="-0.65127046" z3="7.76318865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1876332" y3="-1.6867627" z3="8.5022421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.09301601" y3="-0.52444746" z3="7.08811376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.3844,-.73,2.4785;-6.8481,-1.558,3.0423;-6.8872,-.6799,1.4979;-6.6059,.209,3.0177;-4.8781,-.9236,2.3122;-4.4843,-.1375,1.6437;-4.6819,-1.8854,1.8022;-4.0893,-.8783,3.6235;-4.2582,.1016,4.1075;-3.0092,-.9294,3.3968;-4.4481,-1.9992,4.5949;-4.3643,-2.9834,4.0971;-5.5054,-1.9301,4.9142;-3.6278,-2.0924,5.8524;-1.6004,-1.4296,7.2079;-1.2099,-2.4195,6.9066;-1.923,-1.5559,8.2571;-.4828,-.3937,7.0977;-.8706,.6024,7.3833;-.1777,-.3105,6.038;.7464,-.7113,7.9496;1.5452,.0125,7.7018;1.1381,-1.7083,7.669;.4971,-.6721,9.4586;-.2526,-1.434,9.737;.0522,.306,9.7244;1.7662,-.8952,10.2768;2.5244,-.1226,10.0561;1.5581,-.8638,11.3599;2.2164,-1.8781,10.0496;-3.8547,-3.1289,6.596;-3.9751,-2.7191,7.6136;-2.7921,-1.0839,6.3332;-2.6798,-.2052,5.6926;-4.8963,2.1856,6.6307;-5.1311,1.4072,5.8841;-4.8028,3.1419,6.0883;-5.7632,2.268,7.3107;-3.6155,1.8705,7.4031;-2.781,1.7441,6.6915;-3.3461,2.7451,8.0215;-3.7067,.6602,8.3353;-4.4269,.8876,9.146;-2.7431,.479,8.841;-4.2175,-.6513,7.7632;-4.1876,-1.6868,8.5022;-5.093,-.5244,7.0881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263528014985</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001908518883 0.000390554790 0.031097495460 0.008421785682</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112022314 0.000046450 0.000106743 0.000166927 0.000288827 0.000357054 0.000547829 0.000717201 0.001117026 0.001217716 0.001601238 0.002093299 0.002666205 0.002879124 0.003330751 0.004144862 0.005157402 0.006279964 0.006736710 0.006967734 0.009439474 0.011099898 0.012494109 0.013761646 0.017322892 0.020990417 0.021239011 0.024292121 0.028976860 0.030186372 0.031780676 0.032990554 0.035412558 0.037640826 0.039746815 0.040970867 0.041856414 0.042880239 0.045730516 0.047251688 0.050257735 0.051006128 0.052478736 0.053272552 0.053897053 0.054967176 0.056320517 0.057658066 0.058479333 0.064287872 0.066721706 0.069709438 0.071412261 0.073697795 0.075723442 0.076751951 0.079033618 0.080978266 0.081239928 0.082574906 0.092310101 0.092415547 0.099680704 0.107236547 0.108750392 0.111205419 0.111768936 0.113040244 0.115795592 0.117198076 0.121855876 0.128010580 0.131084465 0.134957560 0.138304776 0.142240958 0.142972295 0.149740364 0.158939484 0.164402089 0.169798116 0.179423649 0.182223670 0.185756794 0.198554236 0.203791235 0.206702694 0.216163663 0.221885396 0.240021066 0.248704672 0.274832854 0.304034071 0.312285915 0.352054371 0.367878828 0.398753724 0.432901904 0.475105599 0.526101902 0.536617132 0.591332923 0.609150493 0.622048617 0.631977103 0.704947049 0.754232581 0.764642621 0.767672017 0.769353568 0.775786647 0.777987476 0.779661875 0.796172601 0.796665091 0.798098618 0.810675627 0.812005863 0.824961424 0.826382343 0.847825220 0.856724302 0.860665877 0.862725551 0.878123856 0.902367339 0.907054065 0.910786423 0.912263036 0.918979747 0.922287593 0.935592435 1.054317852 1.104230081 1.278424700</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="-6.39347267" y3="-0.73071474" z3="2.47782793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.85654788" y3="-1.55704346" z3="3.0444754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.89793623" y3="-0.68259857" z3="1.49788034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.61346096" y3="0.20990156" z3="3.01496079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88769571" y3="-0.92585701" z3="2.30929309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49459186" y3="-0.14204375" z3="1.63761019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.69340332" y3="-1.88923824" z3="1.80170523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09533845" y3="-0.87760176" z3="3.61849315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26062398" y3="0.10440913" z3="4.09974764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.01628144" y3="-0.93143749" z3="3.38770585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45127871" y3="-1.99480816" z3="4.59523318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37535874" y3="-2.98009849" z3="4.098521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.50602055" y3="-1.92094151" z3="4.92194211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62174515" y3="-2.09141168" z3="5.84830006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.58801676" y3="-1.42728863" z3="7.20076423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19393101" y3="-2.41989932" z3="6.91228097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.92054495" y3="-1.54656319" z3="8.24773932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.46851136" y3="-0.39164816" z3="7.0973972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8578725" y3="0.60472837" z3="7.38047466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15635287" y3="-0.30827517" z3="6.03971314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75689325" y3="-0.70864824" z3="7.95545749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55625196" y3="0.01647688" z3="7.71286654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.15166652" y3="-1.70456184" z3="7.6754037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50111122" y3="-0.67220833" z3="9.46338493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.24933508" y3="-1.43513992" z3="9.73705158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05468151" y3="0.30530673" z3="9.72909151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.76708178" y3="-0.89618449" z3="10.28625636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.52600755" y3="-0.12312504" z3="10.06934346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5552913" y3="-0.86630628" z3="11.36874099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21842406" y3="-1.87857964" z3="10.05920195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85534075" y3="-3.11927788" z3="6.59947222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.99824079" y3="-2.68797455" z3="7.62207836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77073865" y3="-1.08791197" z3="6.31310827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.64932665" y3="-0.21674791" z3="5.6633228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.89889238" y3="2.18242521" z3="6.63337741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13550411" y3="1.40420642" z3="5.88720069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.8010745" y3="3.13746113" z3="6.08976645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76626142" y3="2.26911285" z3="7.31230142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6193967" y3="1.86422821" z3="7.40646338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.78622367" y3="1.72882759" z3="6.69535622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34519093" y3="2.73845835" z3="8.02308296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.71559478" y3="0.65591064" z3="8.33901426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43312045" y3="0.88537119" z3="9.15192031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.75260546" y3="0.46632586" z3="8.84297758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.22789558" y3="-0.64705296" z3="7.76002503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19522452" y3="-1.68765393" z3="8.49086217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.09594169" y3="-0.52497052" z3="7.07615834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="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 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.3935,-.7307,2.4778;-6.8565,-1.557,3.0445;-6.8979,-.6826,1.4979;-6.6135,.2099,3.015;-4.8877,-.9259,2.3093;-4.4946,-.142,1.6376;-4.6934,-1.8892,1.8017;-4.0953,-.8776,3.6185;-4.2606,.1044,4.0997;-3.0163,-.9314,3.3877;-4.4513,-1.9948,4.5952;-4.3754,-2.9801,4.0985;-5.506,-1.9209,4.9219;-3.6217,-2.0914,5.8483;-1.588,-1.4273,7.2008;-1.1939,-2.4199,6.9123;-1.9205,-1.5466,8.2477;-.4685,-.3916,7.0974;-.8579,.6047,7.3805;-.1564,-.3083,6.0397;.7569,-.7086,7.9555;1.5563,.0165,7.7129;1.1517,-1.7046,7.6754;.5011,-.6722,9.4634;-.2493,-1.4351,9.7371;.0547,.3053,9.7291;1.7671,-.8962,10.2863;2.526,-.1231,10.0693;1.5553,-.8663,11.3687;2.2184,-1.8786,10.0592;-3.8553,-3.1193,6.5995;-3.9982,-2.688,7.6221;-2.7707,-1.0879,6.3131;-2.6493,-.2167,5.6633;-4.8989,2.1824,6.6334;-5.1355,1.4042,5.8872;-4.8011,3.1375,6.0898;-5.7663,2.2691,7.3123;-3.6194,1.8642,7.4065;-2.7862,1.7288,6.6954;-3.3452,2.7385,8.0231;-3.7156,.6559,8.339;-4.4331,.8854,9.1519;-2.7526,.4663,8.843;-4.2279,-.6471,7.76;-4.1952,-1.6877,8.4909;-5.0959,-.525,7.0762;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263734412475</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001354375556 0.000214960276 0.024243528336 0.008420294530</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111989197 0.000037605 0.000106079 0.000148710 0.000293770 0.000359437 0.000550293 0.000717048 0.001117001 0.001215299 0.001593854 0.002078188 0.002651875 0.002880231 0.003307022 0.004194454 0.005142907 0.006269400 0.006696514 0.007004900 0.009321288 0.011156285 0.012539607 0.013774160 0.017339219 0.020977877 0.021335785 0.024331235 0.028979667 0.030184090 0.031795970 0.032990475 0.035417505 0.037628156 0.039765068 0.041008097 0.041877513 0.042883238 0.045747400 0.047253430 0.050259993 0.051012273 0.052478947 0.053280865 0.053897124 0.054969697 0.056314172 0.057657922 0.058478482 0.064287695 0.066722119 0.069709327 0.071413753 0.073702662 0.075723600 0.076752873 0.079036863 0.080978124 0.081243426 0.082574868 0.092314778 0.092421039 0.099681248 0.107238832 0.108766395 0.111208734 0.111770029 0.113048506 0.115795604 0.117206750 0.121862874 0.128013399 0.131085351 0.134958112 0.138307144 0.142241271 0.142990781 0.149739994 0.158939157 0.164401941 0.169798393 0.179423555 0.182223856 0.185756823 0.198553581 0.203791098 0.206706229 0.216168470 0.221888163 0.240020294 0.248741156 0.274856371 0.304033998 0.312286069 0.352056344 0.367928252 0.398753469 0.432929920 0.475106667 0.526101631 0.536618244 0.591334248 0.609150778 0.622048672 0.631976865 0.704955218 0.754232610 0.764642625 0.767678356 0.769355509 0.775787068 0.777987515 0.779661947 0.796172713 0.796665376 0.798099749 0.810679212 0.812005824 0.824961407 0.826385257 0.847825215 0.856725578 0.860667004 0.862725796 0.878124197 0.902367341 0.907055212 0.910787767 0.912263936 0.918983206 0.922287579 0.935598424 1.054418721 1.104242723 1.278423891</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="-6.40860372" y3="-0.72967534" z3="2.48984948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.86811309" y3="-1.5530982" z3="3.0637052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.92082199" y3="-0.68550132" z3="1.51363188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.62363631" y3="0.21356176" z3="3.0244242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9043011" y3="-0.92699077" z3="2.30977124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51606434" y3="-0.14576865" z3="1.63220314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.71572494" y3="-1.89215212" z3="1.80333199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10010428" y3="-0.87645678" z3="3.61209271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25987086" y3="0.10670335" z3="4.09300752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.02323494" y3="-0.93208543" z3="3.37139443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44918189" y3="-1.99182709" z3="4.59336874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3818772" y3="-2.97764562" z3="4.09651028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.50079147" y3="-1.91402883" z3="4.92975851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61089035" y3="-2.09221111" z3="5.84100121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.57600691" y3="-1.42741306" z3="7.19328729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17925678" y3="-2.41877207" z3="6.90511378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.9125261" y3="-1.54900642" z3="8.23853884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.45648693" y3="-0.39044454" z3="7.09776233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84814476" y3="0.60587742" z3="7.37788855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.13627727" y3="-0.30676687" z3="6.04243677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76375701" y3="-0.70620482" z3="7.96448036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56302304" y3="0.02152158" z3="7.72907731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.163461" y3="-1.70042005" z3="7.68527513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49785698" y3="-0.6736412" z3="9.47092488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.25274561" y3="-1.4388161" z3="9.73785976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04764804" y3="0.30231877" z3="9.73600579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.75852542" y3="-0.89698886" z3="10.30241682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51745233" y3="-0.12163165" z3="10.09358699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53857369" y3="-0.87066801" z3="11.38345746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21386051" y3="-1.87775125" z3="10.07617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84297826" y3="-3.11997587" z3="6.59098332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.99315172" y3="-2.68650616" z3="7.61702484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.75737114" y3="-1.08952205" z3="6.30325273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.63310238" y3="-0.22108461" z3="5.64949232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.89802491" y3="2.18385799" z3="6.63060126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13853815" y3="1.40554177" z3="5.88571415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.79914251" y3="3.13809263" z3="6.08589343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.76347241" y3="2.27336465" z3="7.31163832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61753774" y3="1.86302732" z3="7.40098287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.78610142" y3="1.72500708" z3="6.68850267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.34022519" y3="2.73630262" z3="8.01749389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.71525347" y3="0.65446159" z3="8.33234536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43591721" y3="0.88152935" z3="9.14315581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.75412841" y3="0.46441236" z3="8.83941598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.22273945" y3="-0.64774237" z3="7.74854766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19117772" y3="-1.68839195" z3="8.4805608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.08811916" y3="-0.52705373" z3="7.06141384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4086,-.7297,2.4898;-6.8681,-1.5531,3.0637;-6.9208,-.6855,1.5136;-6.6236,.2136,3.0244;-4.9043,-.927,2.3098;-4.5161,-.1458,1.6322;-4.7157,-1.8922,1.8033;-4.1001,-.8765,3.6121;-4.2599,.1067,4.093;-3.0232,-.9321,3.3714;-4.4492,-1.9918,4.5934;-4.3819,-2.9776,4.0965;-5.5008,-1.914,4.9298;-3.6109,-2.0922,5.841;-1.576,-1.4274,7.1933;-1.1793,-2.4188,6.9051;-1.9125,-1.549,8.2385;-.4565,-.3904,7.0978;-.8481,.6059,7.3779;-.1363,-.3068,6.0424;.7638,-.7062,7.9645;1.563,.0215,7.7291;1.1635,-1.7004,7.6853;.4979,-.6736,9.4709;-.2527,-1.4388,9.7379;.0476,.3023,9.736;1.7585,-.897,10.3024;2.5175,-.1216,10.0936;1.5386,-.8707,11.3835;2.2139,-1.8778,10.0762;-3.843,-3.12,6.591;-3.9932,-2.6865,7.617;-2.7574,-1.0895,6.3033;-2.6331,-.2211,5.6495;-4.898,2.1839,6.6306;-5.1385,1.4055,5.8857;-4.7991,3.1381,6.0859;-5.7635,2.2734,7.3116;-3.6175,1.863,7.401;-2.7861,1.725,6.6885;-3.3402,2.7363,8.0175;-3.7153,.6545,8.3323;-4.4359,.8815,9.1432;-2.7541,.4644,8.8394;-4.2227,-.6477,7.7485;-4.1912,-1.6884,8.4806;-5.0881,-.5271,7.0614;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263766296855</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000657252408 0.000102584022 0.022734482955 0.008421742018</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111968295 0.000010167 0.000108206 0.000135136 0.000300775 0.000377964 0.000559559 0.000718384 0.001116891 0.001222508 0.001654053 0.002083271 0.002647896 0.002880262 0.003319873 0.004197478 0.005150824 0.006272291 0.006720153 0.007001363 0.009319550 0.011150988 0.012529744 0.013774128 0.017337302 0.020977030 0.021340284 0.024334379 0.028982185 0.030185547 0.031797633 0.032990535 0.035421353 0.037628506 0.039767736 0.041014929 0.041880624 0.042884615 0.045755316 0.047253996 0.050261188 0.051017140 0.052479690 0.053284421 0.053897196 0.054971092 0.056314587 0.057657872 0.058478766 0.064287936 0.066721845 0.069709358 0.071415522 0.073704506 0.075723494 0.076752745 0.079038453 0.080978081 0.081243715 0.082574642 0.092318161 0.092427682 0.099681871 0.107244546 0.108774248 0.111209779 0.111771563 0.113051037 0.115798636 0.117216063 0.121880902 0.128016762 0.131091654 0.134958784 0.138307047 0.142244085 0.143011707 0.149743689 0.158939667 0.164402269 0.169798328 0.179423781 0.182223744 0.185757179 0.198554802 0.203791366 0.206707479 0.216185725 0.221888014 0.240019088 0.248748095 0.274864148 0.304035446 0.312287573 0.352057808 0.367940861 0.398754609 0.432943542 0.475106501 0.526101594 0.536621747 0.591334434 0.609150921 0.622052365 0.631978763 0.704961932 0.754233536 0.764642857 0.767678680 0.769355838 0.775789260 0.777987507 0.779662224 0.796173526 0.796665416 0.798099737 0.810683533 0.812006304 0.824961541 0.826387025 0.847826147 0.856728302 0.860667159 0.862725817 0.878124394 0.902369710 0.907055248 0.910791365 0.912265842 0.918992138 0.922287534 0.935605639 1.054512532 1.104242932 1.278433616</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="-6.42163135" y3="-0.7244979" z3="2.50790946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.87670727" y3="-1.54846064" z3="3.08439232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.94250326" y3="-0.67827655" z3="1.53636636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.63127402" y3="0.21793994" z3="3.04599228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91900359" y3="-0.92257864" z3="2.31430274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53613194" y3="-0.13989619" z3="1.63545811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.73551048" y3="-1.88653389" z3="1.80376669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10392146" y3="-0.87616431" z3="3.61004827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26113668" y3="0.10487446" z3="4.09600277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.02892243" y3="-0.92949041" z3="3.36061906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4438725" y3="-1.9957609" z3="4.58953859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37321146" y3="-2.97972517" z3="4.08981074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.49462366" y3="-1.92425544" z3="4.92920317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60149866" y3="-2.0956935" z3="5.83431622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.56756279" y3="-1.42966172" z3="7.18666552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1679842" y3="-2.4202097" z3="6.89891821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.90775902" y3="-1.55299698" z3="8.23065794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44957531" y3="-0.39065696" z3="7.09728288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84473963" y3="0.60503018" z3="7.37475336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12321525" y3="-0.30667002" z3="6.04391546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76573925" y3="-0.70410665" z3="7.97175921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56477154" y3="0.02569467" z3="7.74220687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.16963422" y3="-1.69716743" z3="7.69451386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48973749" y3="-0.67341277" z3="9.47647332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.260312" y3="-1.44096042" z3="9.73794262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.03488517" y3="0.30102068" z3="9.73934025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.74533761" y3="-0.89388784" z3="10.31635612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50330496" y3="-0.11594171" z3="10.11387907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51772" y3="-0.86969944" z3="11.39586328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20523808" y3="-1.87297193" z3="10.09201902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83204085" y3="-3.12295615" z3="6.58630156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.98542791" y3="-2.68638834" z3="7.61193955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.74618781" y3="-1.09318551" z3="6.29282593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62294643" y3="-0.22432162" z3="5.63976675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.89361575" y3="2.18401615" z3="6.62446054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13796861" y3="1.40634675" z3="5.88014435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.79435889" y3="3.13809262" z3="6.07953552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.75687409" y3="2.27531742" z3="7.30802941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61156537" y3="1.86062103" z3="7.3912108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.78218081" y3="1.72153817" z3="6.67653757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.33126052" y3="2.7332086" z3="8.00735654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.70882372" y3="0.65199464" z3="8.32262497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4290525" y3="0.87952755" z3="9.13391575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.74729177" y3="0.46183524" z3="8.82910181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21720798" y3="-0.65006102" z3="7.73977108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18530528" y3="-1.69066405" z3="8.47122136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.08064709" y3="-0.53046704" z3="7.05033457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4216,-.7245,2.5079;-6.8767,-1.5485,3.0844;-6.9425,-.6783,1.5364;-6.6313,.2179,3.046;-4.919,-.9226,2.3143;-4.5361,-.1399,1.6355;-4.7355,-1.8865,1.8038;-4.1039,-.8762,3.61;-4.2611,.1049,4.096;-3.0289,-.9295,3.3606;-4.4439,-1.9958,4.5895;-4.3732,-2.9797,4.0898;-5.4946,-1.9243,4.9292;-3.6015,-2.0957,5.8343;-1.5676,-1.4297,7.1867;-1.168,-2.4202,6.8989;-1.9078,-1.553,8.2307;-.4496,-.3907,7.0973;-.8447,.605,7.3748;-.1232,-.3067,6.0439;.7657,-.7041,7.9718;1.5648,.0257,7.7422;1.1696,-1.6972,7.6945;.4897,-.6734,9.4765;-.2603,-1.441,9.7379;.0349,.301,9.7393;1.7453,-.8939,10.3164;2.5033,-.1159,10.1139;1.5177,-.8697,11.3959;2.2052,-1.873,10.092;-3.832,-3.123,6.5863;-3.9854,-2.6864,7.6119;-2.7462,-1.0932,6.2928;-2.6229,-.2243,5.6398;-4.8936,2.184,6.6245;-5.138,1.4063,5.8801;-4.7944,3.1381,6.0795;-5.7569,2.2753,7.308;-3.6116,1.8606,7.3912;-2.7822,1.7215,6.6765;-3.3313,2.7332,8.0074;-3.7088,.652,8.3226;-4.4291,.8795,9.1339;-2.7473,.4618,8.8291;-4.2172,-.6501,7.7398;-4.1853,-1.6907,8.4712;-5.0806,-.5305,7.0503;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263781040200</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000320397220 0.000071079442 0.021404981311 0.008421421729</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111971640 0.000048389 0.000107630 0.000153125 0.000296157 0.000370426 0.000554488 0.000718776 0.001119679 0.001223227 0.001650779 0.002083459 0.002649342 0.002880474 0.003319720 0.004197717 0.005151396 0.006272280 0.006719789 0.007001894 0.009321268 0.011153815 0.012533889 0.013774250 0.017337730 0.020977474 0.021349908 0.024341458 0.028983095 0.030185845 0.031799303 0.032990501 0.035423212 0.037628456 0.039768685 0.041018066 0.041880842 0.042884704 0.045758809 0.047253891 0.050263481 0.051020563 0.052479437 0.053285627 0.053897818 0.054971339 0.056318901 0.057658569 0.058478440 0.064289187 0.066721616 0.069709533 0.071415655 0.073704866 0.075723649 0.076752711 0.079038444 0.080978738 0.081243767 0.082574597 0.092319388 0.092431822 0.099681980 0.107248081 0.108777224 0.111211459 0.111772625 0.113051025 0.115801599 0.117219677 0.121890930 0.128021980 0.131096178 0.134958834 0.138307040 0.142244977 0.143030084 0.149744732 0.158940068 0.164402745 0.169798276 0.179424201 0.182223862 0.185758310 0.198555327 0.203791702 0.206708792 0.216186136 0.221892188 0.240023113 0.248750255 0.274864248 0.304036179 0.312288250 0.352058080 0.367941014 0.398754618 0.432945377 0.475106844 0.526101655 0.536621732 0.591334408 0.609151754 0.622053116 0.631981184 0.704965255 0.754233922 0.764643114 0.767678624 0.769356398 0.775791783 0.777987685 0.779662515 0.796173858 0.796665710 0.798099817 0.810686244 0.812006628 0.824961646 0.826387348 0.847826198 0.856730532 0.860667435 0.862726268 0.878124909 0.902377004 0.907056739 0.910791428 0.912266410 0.918992372 0.922288853 0.935611626 1.054534684 1.104247787 1.278433575</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="-6.43376935" y3="-0.71839367" z3="2.52462645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.88580688" y3="-1.54328109" z3="3.10213883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.96252155" y3="-0.66806992" z3="1.55755822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.63720991" y3="0.2227786" z3="3.06739726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93312025" y3="-0.91866231" z3="2.31795989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55467968" y3="-0.13474707" z3="1.63803998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.75561148" y3="-1.88156624" z3="1.80325705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10715368" y3="-0.8769408" z3="3.60707241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26057306" y3="0.10241985" z3="4.09769112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.03419735" y3="-0.92926033" z3="3.34869082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43937084" y3="-2.00007247" z3="4.58511684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36799816" y3="-2.98266446" z3="4.08250357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.48900496" y3="-1.93257692" z3="4.92949242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59331203" y3="-2.10040577" z3="5.82738012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.55938965" y3="-1.4339138" z3="7.17919828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44332176" y3="-0.39215897" z3="7.0964555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1102855" y3="-0.30768313" z3="6.04519602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76703097" y3="-0.70252696" z3="7.97911364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56607723" y3="0.02863767" z3="7.75413564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17479451" y3="-1.69502631" z3="7.70553885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48119884" y3="-0.6708943" z3="9.4820004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.26886113" y3="-1.43970189" z3="9.73945566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.02259079" y3="0.30284286" z3="9.74086158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73157899" y3="-0.88793214" z3="10.33056072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.48916305" y3="-0.10846905" z3="10.13278213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4964652" y3="-0.86347559" z3="11.40843779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19520842" y3="-1.86615698" z3="10.11021373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82230989" y3="-3.12759086" z3="6.57947142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.97732484" y3="-2.69031245" z3="7.60495813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.73795595" y3="-1.09748209" z3="6.28545923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61404975" y3="-0.22949084" z3="5.6311596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.88968793" y3="2.18560636" z3="6.62171318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14106296" y3="1.40838867" z3="5.87923474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.78971074" y3="3.13895038" z3="6.07561835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.74900322" y3="2.28060602" z3="7.30979678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.60483288" y3="1.85807674" z3="7.38209518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.77915434" y3="1.71711861" z3="6.66343421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.31925172" y3="2.72955653" z3="7.99744059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.70113912" y3="0.64922762" z3="8.31318441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42111068" y3="0.87608341" z3="9.12477101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.7395047" y3="0.45920807" z3="8.81940345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.20855166" y3="-0.65297313" z3="7.72981489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17809917" y3="-1.69284299" z3="8.46304145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.0718607" y3="-0.53345736" z3="7.04023527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4338,-.7184,2.5246;-6.8858,-1.5433,3.1021;-6.9625,-.6681,1.5576;-6.6372,.2228,3.0674;-4.9331,-.9187,2.318;-4.5547,-.1347,1.638;-4.7556,-1.8816,1.8033;-4.1072,-.8769,3.6071;-4.2606,.1024,4.0977;-3.0342,-.9293,3.3487;-4.4394,-2.0001,4.5851;-4.368,-2.9827,4.0825;-5.489,-1.9326,4.9295;-3.5933,-2.1004,5.8274;-1.5594,-1.4339,7.1792;-1.1569,-2.4224,6.8888;-1.9017,-1.5618,8.2218;-.4433,-.3922,7.0965;-.8423,.6028,7.3711;-.1103,-.3077,6.0452;.767,-.7025,7.9791;1.5661,.0286,7.7541;1.1748,-1.695,7.7055;.4812,-.6709,9.482;-.2689,-1.4397,9.7395;.0226,.3028,9.7409;1.7316,-.8879,10.3306;2.4892,-.1085,10.1328;1.4965,-.8635,11.4084;2.1952,-1.8662,10.1102;-3.8223,-3.1276,6.5795;-3.9773,-2.6903,7.605;-2.738,-1.0975,6.2855;-2.614,-.2295,5.6312;-4.8897,2.1856,6.6217;-5.1411,1.4084,5.8792;-4.7897,3.139,6.0756;-5.749,2.2806,7.3098;-3.6048,1.8581,7.3821;-2.7792,1.7171,6.6634;-3.3193,2.7296,7.9974;-3.7011,.6492,8.3132;-4.4211,.8761,9.1248;-2.7395,.4592,8.8194;-4.2086,-.653,7.7298;-4.1781,-1.6928,8.463;-5.0719,-.5335,7.0402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263791600425</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000197399899 0.000051369173 0.023304939952 0.008425212525</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002279636425 0.001519757616</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111971875 0.000049025 0.000108697 0.000147139 0.000299636 0.000374192 0.000558986 0.000718775 0.001121177 0.001223051 0.001654981 0.002083492 0.002650093 0.002880621 0.003320114 0.004197763 0.005151843 0.006272244 0.006719972 0.007002460 0.009322155 0.011153842 0.012535560 0.013774205 0.017337605 0.020977655 0.021353200 0.024343298 0.028983494 0.030186082 0.031799829 0.032990473 0.035423397 0.037628465 0.039769245 0.041019982 0.041881088 0.042884842 0.045759857 0.047253891 0.050263577 0.051022119 0.052479321 0.053286252 0.053897523 0.054971389 0.056319325 0.057658474 0.058478923 0.064289611 0.066721487 0.069709997 0.071416203 0.073705197 0.075723381 0.076752779 0.079038842 0.080978548 0.081244045 0.082574495 0.092320287 0.092433089 0.099682174 0.107248821 0.108778608 0.111211668 0.111772946 0.113051611 0.115802074 0.117220992 0.121895011 0.128022742 0.131098776 0.134959087 0.138307021 0.142244883 0.143035000 0.149745532 0.158941356 0.164402799 0.169798199 0.179424188 0.182223872 0.185758474 0.198555639 0.203791711 0.206709142 0.216189213 0.221892449 0.240021599 0.248750204 0.274866231 0.304037813 0.312288363 0.352058726 0.367943162 0.398755770 0.432950115 0.475106890 0.526102577 0.536622523 0.591334473 0.609151974 0.622053322 0.631981036 0.704965759 0.754234006 0.764643127 0.767679533 0.769356400 0.775792390 0.777988001 0.779662523 0.796173838 0.796666541 0.798099812 0.810687127 0.812006705 0.824961605 0.826387991 0.847826226 0.856731018 0.860667909 0.862726260 0.878124897 0.902376917 0.907058011 0.910792124 0.912266198 0.918995408 0.922288672 0.935616307 1.054538059 1.104254487 1.278433869</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="-6.44479521" y3="-0.71115857" z3="2.54183846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.89309982" y3="-1.53864011" z3="3.11856008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.98056477" y3="-0.65575159" z3="1.57892127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.64379461" y3="0.22741215" z3="3.0907022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94578993" y3="-0.91102715" z3="2.32331421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57212555" y3="-0.12381421" z3="1.64458172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.7722993" y3="-1.87139461" z3="1.80260288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11073908" y3="-0.87586307" z3="3.60672839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.2627004" y3="0.10014628" z3="4.10439346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.03953847" y3="-0.92451586" z3="3.34063831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4341188" y3="-2.00552074" z3="4.58016247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-5.48354086" y3="-1.94644938" z3="4.92630674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5859397" y3="-2.10619221" z3="5.82095343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.55261853" y3="-1.43944425" z3="7.17371231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1483312" y3="-2.4274648" z3="6.88384217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89733971" y3="-1.56821521" z3="8.21549204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.43749673" y3="-0.39655196" z3="7.09441234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83927118" y3="0.5986576" z3="7.36383816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0985717" y3="-0.31455633" z3="6.04488052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7679107" y3="-0.70283502" z3="7.98525627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56752615" y3="0.0283596" z3="7.76263877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17829806" y3="-1.69585484" z3="7.71756822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47289837" y3="-0.66634507" z3="9.48629195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.27770587" y3="-1.43518184" z3="9.74189734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.01146335" y3="0.30771122" z3="9.73893856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.71821622" y3="-0.87887037" z3="10.34339027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.47583805" y3="-0.09889367" z3="10.14801868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.47619269" y3="-0.85143058" z3="11.41965993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18468064" y3="-1.85709411" z3="10.12906333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81489434" y3="-3.1326544" z3="6.57422186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.97222176" y3="-2.69295614" z3="7.59917764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.72936358" y3="-1.10366399" z3="6.27729213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.60487973" y3="-0.23595027" z3="5.62283855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.88497498" y3="2.18574851" z3="6.61803724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14214154" y3="1.40948189" z3="5.87659962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.78451392" y3="3.13882944" z3="6.07159294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.74084304" y3="2.28334135" z3="7.30996802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59781457" y3="1.85423622" z3="7.37277729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.77548768" y3="1.71161133" z3="6.65065096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.30745651" y3="2.72457458" z3="7.98745306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.69358824" y3="0.64520851" z3="8.30370011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.41254412" y3="0.87239066" z3="9.11610833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.73154037" y3="0.45461771" z3="8.80891293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.20242658" y3="-0.65655911" z3="7.72071494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.17372525" y3="-1.69619284" z3="8.45416692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.06456309" y3="-0.53664931" z3="7.02964156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4448,-.7112,2.5418;-6.8931,-1.5386,3.1186;-6.9806,-.6558,1.5789;-6.6438,.2274,3.0907;-4.9458,-.911,2.3233;-4.5721,-.1238,1.6446;-4.7723,-1.8714,1.8026;-4.1107,-.8759,3.6067;-4.2627,.1001,4.1044;-3.0395,-.9245,3.3406;-4.4341,-2.0055,4.5802;-4.3571,-2.9853,4.0729;-5.4835,-1.9464,4.9263;-3.5859,-2.1062,5.821;-1.5526,-1.4394,7.1737;-1.1483,-2.4275,6.8838;-1.8973,-1.5682,8.2155;-.4375,-.3966,7.0944;-.8393,.5987,7.3638;-.0986,-.3146,6.0449;.7679,-.7028,7.9853;1.5675,.0284,7.7626;1.1783,-1.6959,7.7176;.4729,-.6663,9.4863;-.2777,-1.4352,9.7419;.0115,.3077,9.7389;1.7182,-.8789,10.3434;2.4758,-.0989,10.148;1.4762,-.8514,11.4197;2.1847,-1.8571,10.1291;-3.8149,-3.1327,6.5742;-3.9722,-2.693,7.5992;-2.7294,-1.1037,6.2773;-2.6049,-.236,5.6228;-4.885,2.1857,6.618;-5.1421,1.4095,5.8766;-4.7845,3.1388,6.0716;-5.7408,2.2833,7.31;-3.5978,1.8542,7.3728;-2.7755,1.7116,6.6507;-3.3075,2.7246,7.9875;-3.6936,.6452,8.3037;-4.4125,.8724,9.1161;-2.7315,.4546,8.8089;-4.2024,-.6566,7.7207;-4.1737,-1.6962,8.4542;-5.0646,-.5366,7.0296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263798810987</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000206775577 0.000045922936 0.021701153941 0.008427756180</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002176272489 0.001450848326</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111971909 0.000051386 0.000108412 0.000151557 0.000299326 0.000373426 0.000559766 0.000718776 0.001122779 0.001223350 0.001655577 0.002083518 0.002650601 0.002880639 0.003320002 0.004198292 0.005152211 0.006272279 0.006719950 0.007003144 0.009322238 0.011153660 0.012535767 0.013774203 0.017337473 0.020977565 0.021353634 0.024344529 0.028983853 0.030186433 0.031800116 0.032990394 0.035423544 0.037628494 0.039769248 0.041020273 0.041881206 0.042884866 0.045760339 0.047253772 0.050263712 0.051022389 0.052478994 0.053286444 0.053897455 0.054971503 0.056320271 0.057658410 0.058478406 0.064289608 0.066721510 0.069709700 0.071416650 0.073705234 0.075723149 0.076752800 0.079038617 0.080978441 0.081244039 0.082574441 0.092320818 0.092433529 0.099682188 0.107249068 0.108779062 0.111211753 0.111773030 0.113051396 0.115802361 0.117221278 0.121896568 0.128023029 0.131099116 0.134959023 0.138307028 0.142244776 0.143038216 0.149746220 0.158941220 0.164402798 0.169798123 0.179424117 0.182224024 0.185758498 0.198556185 0.203791699 0.206708949 0.216188772 0.221893300 0.240020216 0.248753473 0.274865967 0.304037707 0.312288483 0.352058749 0.367945130 0.398755766 0.432951906 0.475106895 0.526102892 0.536622484 0.591334341 0.609152216 0.622053365 0.631980756 0.704965447 0.754234978 0.764643177 0.767679869 0.769356420 0.775792608 0.777988182 0.779662523 0.796173784 0.796666565 0.798099808 0.810688373 0.812006784 0.824961985 0.826388444 0.847826168 0.856731148 0.860667917 0.862726663 0.878125829 0.902378133 0.907058552 0.910792215 0.912267237 0.918996065 0.922288431 0.935616307 1.054543063 1.104258094 1.278434165</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="-6.45391451" y3="-0.70169621" z3="2.55774393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.90035079" y3="-1.53070005" z3="3.13369665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.99632581" y3="-0.64052545" z3="1.59889022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.64666578" y3="0.23485735" z3="3.11240336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95691024" y3="-0.90416198" z3="2.32771026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58625186" y3="-0.11490463" z3="1.64973055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.78938348" y3="-1.86273029" z3="1.80163741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11276679" y3="-0.87603566" z3="3.60541726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26061682" y3="0.09760087" z3="4.10905241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04341677" y3="-0.92394728" z3="3.33176962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43036773" y3="-2.01017238" z3="4.57536345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35175092" y3="-2.98784026" z3="4.06419712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.47912632" y3="-1.95551084" z3="4.92424236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57987583" y3="-2.11234308" z3="5.81452181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.54584309" y3="-1.44655119" z3="7.16672587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14012469" y3="-2.43344761" z3="6.87548183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89196568" y3="-1.57774764" z3="8.2076594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.43170336" y3="-0.40215765" z3="7.09115439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83649788" y3="0.59331343" z3="7.35497646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08637665" y3="-0.32288464" z3="6.04346146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76845481" y3="-0.7037148" z3="7.99079302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56953868" y3="0.02606406" z3="7.76884891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1802773" y3="-1.69833979" z3="7.73128098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46441437" y3="-0.65843431" z3="9.48987223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2885521" y3="-1.42496418" z3="9.74540918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.00254231" y3="0.31756947" z3="9.73408055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.70416885" y3="-0.8673119" z3="10.35591829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.46374049" y3="-0.08920552" z3="10.16079672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45542985" y3="-0.83346251" z3="11.4305047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17099171" y3="-1.84721751" z3="10.15020759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80860696" y3="-3.13867664" z3="6.567805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.96660814" y3="-2.69827982" z3="7.59279156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.72210624" y3="-1.11044485" z3="6.27019969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.59678235" y3="-0.24325142" z3="5.61518105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.88169018" y3="2.18543544" z3="6.61739314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14634963" y3="1.40985853" z3="5.87780261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.78076822" y3="3.13789906" z3="6.06993771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.73310815" y3="2.28664485" z3="7.31436617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59136773" y3="1.84948081" z3="7.36485393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.77334063" y3="1.70485878" z3="6.63818422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.29511515" y3="2.7185924" z3="7.97851724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68576969" y3="0.64021061" z3="8.29552196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40340536" y3="0.86715963" z3="9.10914432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.72300648" y3="0.44934208" z3="8.79922942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19527648" y3="-0.66128724" z3="7.71255185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16777563" y3="-1.70056875" z3="8.446924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.05717827" y3="-0.54103399" z3="7.02139997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4539,-.7017,2.5577;-6.9004,-1.5307,3.1337;-6.9963,-.6405,1.5989;-6.6467,.2349,3.1124;-4.9569,-.9042,2.3277;-4.5863,-.1149,1.6497;-4.7894,-1.8627,1.8016;-4.1128,-.876,3.6054;-4.2606,.0976,4.1091;-3.0434,-.9239,3.3318;-4.4304,-2.0102,4.5754;-4.3518,-2.9878,4.0642;-5.4791,-1.9555,4.9242;-3.5799,-2.1123,5.8145;-1.5458,-1.4466,7.1667;-1.1401,-2.4334,6.8755;-1.892,-1.5777,8.2077;-.4317,-.4022,7.0912;-.8365,.5933,7.355;-.0864,-.3229,6.0435;.7685,-.7037,7.9908;1.5695,.0261,7.7688;1.1803,-1.6983,7.7313;.4644,-.6584,9.4899;-.2886,-1.425,9.7454;.0025,.3176,9.7341;1.7042,-.8673,10.3559;2.4637,-.0892,10.1608;1.4554,-.8335,11.4305;2.171,-1.8472,10.1502;-3.8086,-3.1387,6.5678;-3.9666,-2.6983,7.5928;-2.7221,-1.1104,6.2702;-2.5968,-.2433,5.6152;-4.8817,2.1854,6.6174;-5.1463,1.4099,5.8778;-4.7808,3.1379,6.0699;-5.7331,2.2866,7.3144;-3.5914,1.8495,7.3649;-2.7733,1.7049,6.6382;-3.2951,2.7186,7.9785;-3.6858,.6402,8.2955;-4.4034,.8672,9.1091;-2.723,.4493,8.7992;-4.1953,-.6613,7.7126;-4.1678,-1.7006,8.4469;-5.0572,-.541,7.0214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263803505351</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000222626560 0.000048145766 0.023148237907 0.008401993699</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002021322160 0.001347548107</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111971960 0.000050386 0.000110331 0.000152366 0.000300671 0.000373351 0.000561215 0.000718806 0.001124366 0.001223234 0.001656104 0.002083455 0.002650928 0.002880659 0.003319847 0.004198250 0.005152304 0.006272169 0.006720018 0.007003259 0.009322538 0.011153341 0.012536334 0.013774239 0.017337292 0.020977465 0.021354014 0.024345181 0.028983975 0.030186575 0.031800166 0.032990301 0.035423464 0.037628566 0.039769293 0.041020327 0.041881176 0.042884851 0.045760642 0.047253673 0.050263553 0.051022580 0.052478681 0.053286490 0.053896914 0.054970751 0.056320224 0.057658281 0.058478362 0.064289687 0.066721607 0.069709487 0.071416928 0.073705370 0.075722934 0.076752610 0.079038587 0.080978227 0.081243867 0.082574410 0.092321318 0.092433656 0.099682199 0.107249245 0.108778920 0.111211796 0.111772976 0.113051388 0.115802336 0.117221676 0.121898147 0.128023039 0.131100056 0.134958978 0.138306994 0.142244507 0.143038743 0.149746152 0.158942028 0.164402807 0.169798091 0.179424005 0.182223972 0.185758475 0.198556280 0.203791747 0.206708869 0.216189712 0.221893583 0.240018266 0.248752917 0.274866044 0.304038743 0.312288519 0.352058939 0.367945447 0.398756177 0.432953097 0.475106929 0.526103038 0.536622642 0.591334129 0.609152242 0.622053570 0.631980711 0.704965381 0.754235055 0.764643313 0.767680177 0.769356425 0.775792727 0.777988335 0.779662567 0.796173721 0.796667056 0.798099740 0.810688443 0.812006785 0.824962065 0.826388550 0.847826241 0.856731234 0.860668196 0.862726699 0.878125905 0.902378130 0.907058940 0.910792221 0.912267329 0.918996474 0.922288627 0.935619422 1.054543753 1.104261936 1.278434290</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.46244026" y3="-0.69425145" z3="2.57155941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.90556218" y3="-1.52645751" z3="3.14552012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.00997446" y3="-0.62798283" z3="1.61603964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.65244699" y3="0.2391921" z3="3.13215962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9667367" y3="-0.89495763" z3="2.33242475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60010166" y3="-0.10172274" z3="1.65683447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.80161552" y3="-1.85046229" z3="1.80027401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1160402" y3="-0.8735559" z3="3.60577273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26338617" y3="0.0964869" z3="4.11629295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04807558" y3="-0.91746787" z3="3.32635955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42640635" y3="-2.01449861" z3="4.5702027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34277494" y3="-2.98910732" z3="4.05390005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.4751101" y3="-1.96753409" z3="4.92025762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5745976" y3="-2.11835718" z3="5.8083185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.54017799" y3="-1.45428432" z3="7.16124452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13429736" y3="-2.44138197" z3="6.87072146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88774668" y3="-1.5853252" z3="8.20174099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42582701" y3="-0.41011251" z3="7.08691746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83236322" y3="0.58664506" z3="7.34321206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0745788" y3="-0.33608088" z3="6.04083047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76890032" y3="-0.70676286" z3="7.99538961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.57276767" y3="0.01938209" z3="7.77167638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17991852" y3="-1.7044911" z3="7.74656427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45672203" y3="-0.6479521" z3="9.49241664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30063806" y3="-1.40940607" z3="9.75023376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00266312" y3="0.33191491" z3="9.72585627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69071973" y3="-0.8543299" z3="10.36720919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45441117" y3="-0.08085062" z3="10.16971371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.43600846" y3="-0.81031427" z3="11.4400797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15483203" y3="-1.83783494" z3="10.17256626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80417353" y3="-3.14436805" z3="6.5618386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.96303735" y3="-2.70276278" z3="7.58691995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.71517491" y3="-1.11766322" z3="6.26323384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.58876212" y3="-0.25059458" z3="5.60831527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87770276" y3="2.18475201" z3="6.61753591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14868514" y3="1.41045679" z3="5.87898944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77654066" y3="3.13713577" z3="6.07000422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72514198" y3="2.28836967" z3="7.31887621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58474098" y3="1.84432287" z3="7.35835691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.77061123" y3="1.69822466" z3="6.62767034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.28319891" y3="2.7119629" z3="7.97146762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.67812093" y3="0.6344271" z3="8.28831894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.39412945" y3="0.86127126" z3="9.1033882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.7145683" y3="0.44267373" z3="8.79018513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.1894311" y3="-0.66629012" z3="7.70523179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.16357348" y3="-1.70567076" z3="8.43945814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.05061018" y3="-0.54504888" z3="7.01327248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4624,-.6943,2.5716;-6.9056,-1.5265,3.1455;-7.01,-.628,1.616;-6.6524,.2392,3.1322;-4.9667,-.895,2.3324;-4.6001,-.1017,1.6568;-4.8016,-1.8505,1.8003;-4.116,-.8736,3.6058;-4.2634,.0965,4.1163;-3.0481,-.9175,3.3264;-4.4264,-2.0145,4.5702;-4.3428,-2.9891,4.0539;-5.4751,-1.9675,4.9203;-3.5746,-2.1184,5.8083;-1.5402,-1.4543,7.1612;-1.1343,-2.4414,6.8707;-1.8877,-1.5853,8.2017;-.4258,-.4101,7.0869;-.8324,.5866,7.3432;-.0746,-.3361,6.0408;.7689,-.7068,7.9954;1.5728,.0194,7.7717;1.1799,-1.7045,7.7466;.4567,-.648,9.4924;-.3006,-1.4094,9.7502;-.0027,.3319,9.7259;1.6907,-.8543,10.3672;2.4544,-.0809,10.1697;1.436,-.8103,11.4401;2.1548,-1.8378,10.1726;-3.8042,-3.1444,6.5618;-3.963,-2.7028,7.5869;-2.7152,-1.1177,6.2632;-2.5888,-.2506,5.6083;-4.8777,2.1848,6.6175;-5.1487,1.4105,5.879;-4.7765,3.1371,6.07;-5.7251,2.2884,7.3189;-3.5847,1.8443,7.3584;-2.7706,1.6982,6.6277;-3.2832,2.712,7.9715;-3.6781,.6344,8.2883;-4.3941,.8613,9.1034;-2.7146,.4427,8.7902;-4.1894,-.6663,7.7052;-4.1636,-1.7057,8.4395;-5.0506,-.545,7.0133;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263806087128</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000171366109 0.000042114783 0.022523045227 0.007416984188</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002625956798 0.001750637865</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111972005 0.000051113 0.000114368 0.000153104 0.000300624 0.000373876 0.000561396 0.000718820 0.001125374 0.001223138 0.001656489 0.002083607 0.002651097 0.002880688 0.003319777 0.004198384 0.005152287 0.006272093 0.006719988 0.007003626 0.009322441 0.011153032 0.012536365 0.013774229 0.017336937 0.020977368 0.021354047 0.024345687 0.028984036 0.030186741 0.031800237 0.032990190 0.035423450 0.037628491 0.039769280 0.041020149 0.041881130 0.042884827 0.045760684 0.047253543 0.050263388 0.051022564 0.052478090 0.053286430 0.053896648 0.054970615 0.056320673 0.057658201 0.058478646 0.064289666 0.066721801 0.069709119 0.071417055 0.073704891 0.075722527 0.076752999 0.079038399 0.080978301 0.081243675 0.082574270 0.092321284 0.092434015 0.099682198 0.107249333 0.108778811 0.111211815 0.111772991 0.113051040 0.115802402 0.117221799 0.121898423 0.128022786 0.131100039 0.134958921 0.138306959 0.142244352 0.143039788 0.149746502 0.158941660 0.164402781 0.169797988 0.179423708 0.182224051 0.185758423 0.198556336 0.203791582 0.206709062 0.216189505 0.221893565 0.240016125 0.248752846 0.274866195 0.304038586 0.312288928 0.352058986 0.367946200 0.398756089 0.432953273 0.475107001 0.526103078 0.536622645 0.591333770 0.609152257 0.622053581 0.631980487 0.704966165 0.754235207 0.764643381 0.767680163 0.769356429 0.775792933 0.777988377 0.779662910 0.796173710 0.796667153 0.798099573 0.810688751 0.812006773 0.824962169 0.826388569 0.847826332 0.856731237 0.860668262 0.862726765 0.878126290 0.902377797 0.907058948 0.910792355 0.912268806 0.918997128 0.922288617 0.935619870 1.054544423 1.104262361 1.278434394</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.46765868" y3="-0.68162341" z3="2.58424955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.91169314" y3="-1.51284112" z3="3.15877326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.02078201" y3="-0.61046217" z3="1.63217697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.64942369" y3="0.25154296" z3="3.14844764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97418005" y3="-0.88921597" z3="2.33566994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60758521" y3="-0.09631052" z3="1.65986335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.81699884" y3="-1.84438664" z3="1.80016483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1159247" y3="-0.87433781" z3="3.60427914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25772338" y3="0.09452372" z3="4.1187586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04953386" y3="-0.92029322" z3="3.31898096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42436994" y3="-2.01725135" z3="4.56658192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34202146" y3="-2.99053909" z3="4.04779142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.47225817" y3="-1.97089653" z3="4.91876948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57056366" y3="-2.12353365" z3="5.80321483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53521757" y3="-1.46099991" z3="7.15586432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12899954" y3="-2.44763405" z3="6.86447977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88327112" y3="-1.59326016" z3="8.19600913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42108536" y3="-0.41629696" z3="7.08306762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82937142" y3="0.58123322" z3="7.33335329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06476794" y3="-0.34621242" z3="6.03844675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76912407" y3="-0.70840555" z3="7.99888933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.57579745" y3="0.01397298" z3="7.77288064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17871201" y3="-1.70914087" z3="7.75994517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45054949" y3="-0.63639609" z3="9.49402107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31203105" y3="-1.3918494" z3="9.75442774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00460573" y3="0.34770927" z3="9.71769838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67944309" y3="-0.84216834" z3="10.37602928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44826378" y3="-0.07445473" z3="10.17554262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42011284" y3="-0.78779123" z3="11.44733858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13900971" y3="-1.82979992" z3="10.19169516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79993931" y3="-3.15002971" z3="6.55599045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95861922" y3="-2.70870498" z3="7.58162113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.71004739" y3="-1.12377548" z3="6.25815827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.58328291" y3="-0.25649445" z3="5.60359811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87578268" y3="2.18059762" z3="6.61715644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15037864" y3="1.40665017" z3="5.8796594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77497611" y3="3.13273465" z3="6.06912273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72071423" y3="2.28556994" z3="7.32125021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58102225" y3="1.83846209" z3="7.35388304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.76928566" y3="1.69190797" z3="6.62070248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27679224" y3="2.70546981" z3="7.9664368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.67286016" y3="0.62821891" z3="8.28351809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38797548" y3="0.85443797" z3="9.09952297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70870584" y3="0.43659739" z3="8.7841977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18419589" y3="-0.6723121" z3="7.70019817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15835365" y3="-1.71186394" z3="8.43440983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.04549829" y3="-0.55100963" z3="7.00851531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4677,-.6816,2.5842;-6.9117,-1.5128,3.1588;-7.0208,-.6105,1.6322;-6.6494,.2515,3.1484;-4.9742,-.8892,2.3357;-4.6076,-.0963,1.6599;-4.817,-1.8444,1.8002;-4.1159,-.8743,3.6043;-4.2577,.0945,4.1188;-3.0495,-.9203,3.319;-4.4244,-2.0173,4.5666;-4.342,-2.9905,4.0478;-5.4723,-1.9709,4.9188;-3.5706,-2.1235,5.8032;-1.5352,-1.461,7.1559;-1.129,-2.4476,6.8645;-1.8833,-1.5933,8.196;-.4211,-.4163,7.0831;-.8294,.5812,7.3334;-.0648,-.3462,6.0384;.7691,-.7084,7.9989;1.5758,.014,7.7729;1.1787,-1.7091,7.7599;.4505,-.6364,9.494;-.312,-1.3918,9.7544;-.0046,.3477,9.7177;1.6794,-.8422,10.376;2.4483,-.0745,10.1755;1.4201,-.7878,11.4473;2.139,-1.8298,10.1917;-3.7999,-3.15,6.556;-3.9586,-2.7087,7.5816;-2.71,-1.1238,6.2582;-2.5833,-.2565,5.6036;-4.8758,2.1806,6.6172;-5.1504,1.4067,5.8797;-4.775,3.1327,6.0691;-5.7207,2.2856,7.3213;-3.581,1.8385,7.3539;-2.7693,1.6919,6.6207;-3.2768,2.7055,7.9664;-3.6729,.6282,8.2835;-4.388,.8544,9.0995;-2.7087,.4366,8.7842;-4.1842,-.6723,7.7002;-4.1584,-1.7119,8.4344;-5.0455,-.551,7.0085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263806654700</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000242619256 0.000061374106 0.023546008154 0.008050929217</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001854757972 0.001236505315</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111972022 0.000021755 0.000144050 0.000159005 0.000300881 0.000375230 0.000561411 0.000718825 0.001129578 0.001222976 0.001656924 0.002083303 0.002651442 0.002880737 0.003319814 0.004198301 0.005152296 0.006271898 0.006719964 0.007003722 0.009322495 0.011152740 0.012536478 0.013774143 0.017336696 0.020977168 0.021354056 0.024345898 0.028984195 0.030186917 0.031800289 0.032990081 0.035423278 0.037628418 0.039769209 0.041020220 0.041881141 0.042884806 0.045760701 0.047253448 0.050263304 0.051022433 0.052477505 0.053286382 0.053896331 0.054969026 0.056320427 0.057659556 0.058481767 0.064289709 0.066722020 0.069710011 0.071417411 0.073704761 0.075722297 0.076753607 0.079038277 0.080978361 0.081243620 0.082574168 0.092321576 0.092433870 0.099682257 0.107249377 0.108778735 0.111211788 0.111772825 0.113050993 0.115802405 0.117221783 0.121899397 0.128022765 0.131100482 0.134958846 0.138307052 0.142246341 0.143039782 0.149746435 0.158941463 0.164402803 0.169797966 0.179423448 0.182223979 0.185758390 0.198556421 0.203791605 0.206709010 0.216194929 0.221892347 0.240012804 0.248752698 0.274867110 0.304038813 0.312289448 0.352059696 0.367947903 0.398755935 0.432953268 0.475107013 0.526103086 0.536622713 0.591333927 0.609152281 0.622054135 0.631980764 0.704967496 0.754235548 0.764643882 0.767680178 0.769356365 0.775792951 0.777988735 0.779663456 0.796173761 0.796667416 0.798099364 0.810688723 0.812006834 0.824962827 0.826388739 0.847827370 0.856731178 0.860668750 0.862726720 0.878126309 0.902378179 0.907061890 0.910792640 0.912268564 0.918996928 0.922292629 0.935621710 1.054545930 1.104263653 1.278434527</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.47410875" y3="-0.68625473" z3="2.58778498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.91132788" y3="-1.52449824" z3="3.15771415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.02710242" y3="-0.61367213" z3="1.63621537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.66368717" y3="0.24186283" z3="3.15666251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97960503" y3="-0.88032242" z3="2.33835206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.61939067" y3="-0.07987206" z3="1.6675615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.81460446" y3="-1.83044384" z3="1.79720059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12207931" y3="-0.86767605" z3="3.60676827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.27125754" y3="0.09655464" z3="4.12740832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.05566912" y3="-0.90364084" z3="3.3208588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42181133" y3="-2.01957169" z3="4.56185133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33080744" y3="-2.98910201" z3="4.03693202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.47045437" y3="-1.98437237" z3="4.91371356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56810663" y3="-2.12716769" z3="5.79835516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53192977" y3="-1.46787651" z3="7.15144735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12762354" y3="-2.45560685" z3="6.86113849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88040281" y3="-1.59863367" z3="8.19165643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41577246" y3="-0.42545263" z3="7.07768448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82365723" y3="0.57433419" z3="7.31985465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05447856" y3="-0.36227814" z3="6.03424719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76941763" y3="-0.71405119" z3="8.00130094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.58055059" y3="0.00210681" z3="7.77136245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17520006" y3="-1.71923017" z3="7.77426752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44479552" y3="-0.62512623" z3="9.49444507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3248708" y3="-1.37205805" z3="9.75892974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00368409" y3="0.36479082" z3="9.70642003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66816003" y3="-0.83180933" z3="10.38406307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44407357" y3="-0.07237303" z3="10.17899852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40446612" y3="-0.76424522" z3="11.4537193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12061309" y3="-1.82510572" z3="10.21201844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79881932" y3="-3.15353958" z3="6.55094671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95767456" y3="-2.71177919" z3="7.57674342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.70590132" y3="-1.12881845" z3="6.25326256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.57777678" y3="-0.26154389" z3="5.59897043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.8721915" y3="2.18540208" z3="6.62458116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15642258" y3="1.41364429" z3="5.88796743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77018681" y3="3.13769746" z3="6.07701296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71167533" y3="2.29424317" z3="7.33500505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.57369676" y3="1.8355525" z3="7.35183799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.76733502" y3="1.68664169" z3="6.61284518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.26126339" y3="2.7000309" z3="7.96436521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.66508463" y3="0.62390217" z3="8.27963462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37789104" y3="0.84996625" z3="9.09774508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.69999052" y3="0.43011347" z3="8.77778082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17970146" y3="-0.6750439" z3="7.69536521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15624608" y3="-1.71502159" z3="8.4289765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.04047215" y3="-0.55131855" z3="7.00337922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4741,-.6863,2.5878;-6.9113,-1.5245,3.1577;-7.0271,-.6137,1.6362;-6.6637,.2419,3.1567;-4.9796,-.8803,2.3384;-4.6194,-.0799,1.6676;-4.8146,-1.8304,1.7972;-4.1221,-.8677,3.6068;-4.2713,.0966,4.1274;-3.0557,-.9036,3.3209;-4.4218,-2.0196,4.5619;-4.3308,-2.9891,4.0369;-5.4705,-1.9844,4.9137;-3.5681,-2.1272,5.7984;-1.5319,-1.4679,7.1514;-1.1276,-2.4556,6.8611;-1.8804,-1.5986,8.1917;-.4158,-.4255,7.0777;-.8237,.5743,7.3199;-.0545,-.3623,6.0342;.7694,-.7141,8.0013;1.5806,.0021,7.7714;1.1752,-1.7192,7.7743;.4448,-.6251,9.4944;-.3249,-1.3721,9.7589;-.0037,.3648,9.7064;1.6682,-.8318,10.3841;2.4441,-.0724,10.179;1.4045,-.7642,11.4537;2.1206,-1.8251,10.212;-3.7988,-3.1535,6.5509;-3.9577,-2.7118,7.5767;-2.7059,-1.1288,6.2533;-2.5778,-.2615,5.599;-4.8722,2.1854,6.6246;-5.1564,1.4136,5.888;-4.7702,3.1377,6.077;-5.7117,2.2942,7.335;-3.5737,1.8356,7.3518;-2.7673,1.6866,6.6128;-3.2613,2.7,7.9644;-3.6651,.6239,8.2796;-4.3779,.85,9.0977;-2.7,.4301,8.7778;-4.1797,-.675,7.6954;-4.1562,-1.715,8.429;-5.0405,-.5513,7.0034;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263805001796</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000527634708 0.000140465129 0.026639517933 0.008982257691</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111972121 -0.000007870 0.000148628 0.000193834 0.000302744 0.000386490 0.000568530 0.000719656 0.001144575 0.001227000 0.001656869 0.002083524 0.002651862 0.002881043 0.003320180 0.004198296 0.005152388 0.006271912 0.006719990 0.007003722 0.009322398 0.011152782 0.012536241 0.013774371 0.017336186 0.020976995 0.021354011 0.024345904 0.028984405 0.030187803 0.031800451 0.032990008 0.035423157 0.037628512 0.039769982 0.041021650 0.041881068 0.042884923 0.045760654 0.047253285 0.050262969 0.051022295 0.052477067 0.053286402 0.053896690 0.054970400 0.056320711 0.057671387 0.058498804 0.064290272 0.066722069 0.069713781 0.071417322 0.073703985 0.075722038 0.076761905 0.079038863 0.080983259 0.081243629 0.082573794 0.092321467 0.092434105 0.099682356 0.107249395 0.108778956 0.111211813 0.111773360 0.113050471 0.115802589 0.117222135 0.121899301 0.128027448 0.131100422 0.134958790 0.138307792 0.142262598 0.143040241 0.149746897 0.158940736 0.164402790 0.169797886 0.179424380 0.182223983 0.185758383 0.198557807 0.203799643 0.206716658 0.216199681 0.221906474 0.240017830 0.248756072 0.274869153 0.304043772 0.312289683 0.352070899 0.367951342 0.398760082 0.432954628 0.475107366 0.526103522 0.536625349 0.591333541 0.609152427 0.622055730 0.631981164 0.704977206 0.754235573 0.764646068 0.767680362 0.769357366 0.775793554 0.777989077 0.779665985 0.796173693 0.796667409 0.798101807 0.810688935 0.812007930 0.824965224 0.826388890 0.847832736 0.856731122 0.860681358 0.862726745 0.878126310 0.902378218 0.907083071 0.910797020 0.912271418 0.918997695 0.922314191 0.935622256 1.054548361 1.104263583 1.278435860</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.48271428" y3="-0.67455824" z3="2.60514226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.91897056" y3="-1.51479228" z3="3.17242101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.0442164" y3="-0.59287411" z3="1.65844586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.66325289" y3="0.2505915" z3="3.18330202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.99031589" y3="-0.8736738" z3="2.34166198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63250241" y3="-0.07199077" z3="1.67150992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.83392729" y3="-1.82231629" z3="1.79420657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1214565" y3="-0.86896898" z3="3.60356325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26243231" y3="0.09415895" z3="4.12906259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.0571401" y3="-0.90840641" z3="3.30931394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41896147" y3="-2.02204121" z3="4.55685764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33048356" y3="-2.99020612" z3="4.02965015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.46628163" y3="-1.98649089" z3="4.9113814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56264913" y3="-2.13207291" z3="5.79146926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.52596275" y3="-1.47458202" z3="7.14471685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12094538" y3="-2.46160977" z3="6.85305585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87534393" y3="-1.60735989" z3="8.18437297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41014854" y3="-0.43137384" z3="7.07382169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81999509" y3="0.5689724" z3="7.30959043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04272741" y3="-0.37206884" z3="6.03247026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76923955" y3="-0.71516735" z3="8.00605961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.58402116" y3="-0.00365685" z3="7.77450293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17283089" y3="-1.72348502" z3="7.7901481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43662639" y3="-0.61163297" z3="9.49629813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.33977013" y3="-1.3510602" z3="9.76230353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00615835" y3="0.38290016" z3="9.69739044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65328054" y3="-0.81869823" z3="10.39475235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.43562925" y3="-0.06637266" z3="10.18781477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38396097" y3="-0.73998077" z3="11.46204498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09969187" y3="-1.81634633" z3="10.23386263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7927735" y3="-3.15913137" z3="6.54327098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95203839" y3="-2.71762508" z3="7.56958338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.69948419" y3="-1.13475741" z3="6.24641451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.57124068" y3="-0.26682402" z3="5.59303075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.86562861" y3="2.17959952" z3="6.62155279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14875166" y3="1.4091683" z3="5.88418319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.76431003" y3="3.13271125" z3="6.07534728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.70488302" y3="2.28637373" z3="7.33154232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56782481" y3="1.82947296" z3="7.34841032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.76178975" y3="1.68190348" z3="6.60956956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.2560132" y3="2.69308674" z3="7.96146101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.65875128" y3="0.61676978" z3="8.27489566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37107243" y3="0.84183218" z3="9.09360375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.69350095" y3="0.42240815" z3="8.77231893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17365672" y3="-0.68134509" z3="7.68943229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15035355" y3="-1.72211537" z3="8.42205536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.03433584" y3="-0.55702674" z3="6.99748638">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4827,-.6746,2.6051;-6.919,-1.5148,3.1724;-7.0442,-.5929,1.6584;-6.6633,.2506,3.1833;-4.9903,-.8737,2.3417;-4.6325,-.072,1.6715;-4.8339,-1.8223,1.7942;-4.1215,-.869,3.6036;-4.2624,.0942,4.1291;-3.0571,-.9084,3.3093;-4.419,-2.022,4.5569;-4.3305,-2.9902,4.0297;-5.4663,-1.9865,4.9114;-3.5626,-2.1321,5.7915;-1.526,-1.4746,7.1447;-1.1209,-2.4616,6.8531;-1.8753,-1.6074,8.1844;-.4101,-.4314,7.0738;-.82,.569,7.3096;-.0427,-.3721,6.0325;.7692,-.7152,8.0061;1.584,-.0037,7.7745;1.1728,-1.7235,7.7901;.4366,-.6116,9.4963;-.3398,-1.3511,9.7623;-.0062,.3829,9.6974;1.6533,-.8187,10.3948;2.4356,-.0664,10.1878;1.384,-.74,11.462;2.0997,-1.8163,10.2339;-3.7928,-3.1591,6.5433;-3.952,-2.7176,7.5696;-2.6995,-1.1348,6.2464;-2.5712,-.2668,5.593;-4.8656,2.1796,6.6216;-5.1488,1.4092,5.8842;-4.7643,3.1327,6.0753;-5.7049,2.2864,7.3315;-3.5678,1.8295,7.3484;-2.7618,1.6819,6.6096;-3.256,2.6931,7.9615;-3.6588,.6168,8.2749;-4.3711,.8418,9.0936;-2.6935,.4224,8.7723;-4.1737,-.6813,7.6894;-4.1504,-1.7221,8.4221;-5.0343,-.557,6.9975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263802998106</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000580879085 0.000142091192 0.025588667450 0.008426039520</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111972196 -0.000044080 0.000149761 0.000188846 0.000302168 0.000391425 0.000600960 0.000722867 0.001164955 0.001261084 0.001658121 0.002085547 0.002652777 0.002882482 0.003321373 0.004198747 0.005153076 0.006272041 0.006720013 0.007003732 0.009322383 0.011152414 0.012536055 0.013774086 0.017335770 0.020976804 0.021353979 0.024345901 0.028984684 0.030188488 0.031800741 0.032990471 0.035422972 0.037628504 0.039770204 0.041023527 0.041881155 0.042885031 0.045760611 0.047253580 0.050262691 0.051022100 0.052476347 0.053286501 0.053895776 0.054969675 0.056320513 0.057690661 0.058515151 0.064290187 0.066722160 0.069716977 0.071417413 0.073703203 0.075723759 0.076765316 0.079038643 0.080986274 0.081243158 0.082573842 0.092321450 0.092433932 0.099682506 0.107249370 0.108778907 0.111212455 0.111773685 0.113050866 0.115802729 0.117224081 0.121899247 0.128034713 0.131100541 0.134958686 0.138310558 0.142282239 0.143040125 0.149747108 0.158940155 0.164402906 0.169797936 0.179426653 0.182224477 0.185758447 0.198557507 0.203815764 0.206719152 0.216243627 0.221912650 0.240009955 0.248770458 0.274877943 0.304045986 0.312296606 0.352085838 0.367964689 0.398773741 0.432957685 0.475107820 0.526103538 0.536625747 0.591333376 0.609155148 0.622059140 0.631981909 0.704984169 0.754235841 0.764651376 0.767680911 0.769357550 0.775793943 0.777990800 0.779665897 0.796178783 0.796668223 0.798101595 0.810688932 0.812007966 0.824965469 0.826388867 0.847837852 0.856731328 0.860710263 0.862727279 0.878127957 0.902377911 0.907109273 0.910805369 0.912272884 0.918997528 0.922332760 0.935622200 1.054550984 1.104263501 1.278438428</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.47450361" y3="-0.68197594" z3="2.59140176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.91358496" y3="-1.51863425" z3="3.16186679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.0299748" y3="-0.60727464" z3="1.64103701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.6591235" y3="0.24683326" z3="3.16159271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.98082994" y3="-0.88157883" z3="2.33830103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.61930566" y3="-0.0832068" z3="1.66612449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.82067193" y3="-1.83290215" z3="1.79714016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11982796" y3="-0.87023441" z3="3.60496748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26419434" y3="0.09527719" z3="4.12483987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.0539997" y3="-0.910549" z3="3.31695278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42192089" y3="-2.01926866" z3="4.56202869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33469461" y3="-2.98967581" z3="4.03859331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.469881" y3="-1.98006561" z3="4.91474306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56740759" y3="-2.12709354" z3="5.79801506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53133759" y3="-1.46729137" z3="7.15094715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12621139" y3="-2.45443981" z3="6.85978245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87988111" y3="-1.59921665" z3="8.19098787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41592067" y3="-0.42389747" z3="7.07840397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82439157" y3="0.5752561" z3="7.32153288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05455007" y3="-0.35945004" z3="6.03523863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76920409" y3="-0.71238676" z3="8.00180927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.58000347" y3="0.00442388" z3="7.77290795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17543384" y3="-1.71689258" z3="7.77389342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44429724" y3="-0.62504632" z3="9.49459725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32512601" y3="-1.37249589" z3="9.75782717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00449948" y3="0.36418394" z3="9.70749289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66743315" y3="-0.8318068" z3="10.38423168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44299368" y3="-0.07181507" z3="10.18048041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40359449" y3="-0.76556944" z3="11.45361649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12024059" y3="-1.82437728" z3="10.21110711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79744113" y3="-3.15374298" z3="6.55042364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95631672" y3="-2.71224829" z3="7.57632866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.70551017" y3="-1.12857116" z3="6.2529488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.57787614" y3="-0.26104285" z3="5.59889794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87112176" y3="2.18210664" z3="6.621257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15134834" y3="1.41007761" z3="5.88398716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.76974462" y3="3.13467315" z3="6.07407963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71257263" y3="2.2887364" z3="7.32912761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.57433769" y3="1.8349244" z3="7.35192413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.76607782" y3="1.68737219" z3="6.6151818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.2651586" y3="2.69998046" z3="7.96469539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.66584817" y3="0.6233795" z3="8.27987004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37932203" y3="0.84916951" z3="9.09741773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70107065" y3="0.43008557" z3="8.77869507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17947265" y3="-0.67579642" z3="7.69549501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1551962" y3="-1.71593374" z3="8.42889502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.04043088" y3="-0.55266195" z3="7.00366643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4745,-.682,2.5914;-6.9136,-1.5186,3.1619;-7.03,-.6073,1.641;-6.6591,.2468,3.1616;-4.9808,-.8816,2.3383;-4.6193,-.0832,1.6661;-4.8207,-1.8329,1.7971;-4.1198,-.8702,3.605;-4.2642,.0953,4.1248;-3.054,-.9105,3.317;-4.4219,-2.0193,4.562;-4.3347,-2.9897,4.0386;-5.4699,-1.9801,4.9147;-3.5674,-2.1271,5.798;-1.5313,-1.4673,7.1509;-1.1262,-2.4544,6.8598;-1.8799,-1.5992,8.191;-.4159,-.4239,7.0784;-.8244,.5753,7.3215;-.0546,-.3595,6.0352;.7692,-.7124,8.0018;1.58,.0044,7.7729;1.1754,-1.7169,7.7739;.4443,-.625,9.4946;-.3251,-1.3725,9.7578;-.0045,.3642,9.7075;1.6674,-.8318,10.3842;2.443,-.0718,10.1805;1.4036,-.7656,11.4536;2.1202,-1.8244,10.2111;-3.7974,-3.1537,6.5504;-3.9563,-2.7122,7.5763;-2.7055,-1.1286,6.2529;-2.5779,-.261,5.5989;-4.8711,2.1821,6.6213;-5.1513,1.4101,5.884;-4.7697,3.1347,6.0741;-5.7126,2.2887,7.3291;-3.5743,1.8349,7.3519;-2.7661,1.6874,6.6152;-3.2652,2.7,7.9647;-3.6658,.6234,8.2799;-4.3793,.8492,9.0974;-2.7011,.4301,8.7787;-4.1795,-.6758,7.6955;-4.1552,-1.7159,8.4289;-5.0404,-.5527,7.0037;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263806541034</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000133684087 0.000030894089 0.040335475708 0.008307217854</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003366144853 0.002244096569</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111972577 -0.000110932 0.000031448 0.000178730 0.000311595 0.000364047 0.000620217 0.000721776 0.001170245 0.001290105 0.001658414 0.002093666 0.002652291 0.002888910 0.003326959 0.004199084 0.005154162 0.006272625 0.006720297 0.007003758 0.009322545 0.011154429 0.012537167 0.013773730 0.017336246 0.020976949 0.021354365 0.024345734 0.028984908 0.030191031 0.031801508 0.032991198 0.035423251 0.037629680 0.039771323 0.041029261 0.041881403 0.042885580 0.045760673 0.047253883 0.050263282 0.051022370 0.052477244 0.053287198 0.053896360 0.054978046 0.056320755 0.057724668 0.058544151 0.064289465 0.066721884 0.069726339 0.071417987 0.073705135 0.075727663 0.076777695 0.079040411 0.080995666 0.081243530 0.082574781 0.092321649 0.092433820 0.099682313 0.107249405 0.108779295 0.111213251 0.111775348 0.113051361 0.115803873 0.117227657 0.121900097 0.128048014 0.131100766 0.134958837 0.138314635 0.142318135 0.143040076 0.149749555 0.158943392 0.164403114 0.169798576 0.179433250 0.182225485 0.185758978 0.198562272 0.203850170 0.206726926 0.216272666 0.221990504 0.240036198 0.248781958 0.274888661 0.304066483 0.312301015 0.352109300 0.367977390 0.398800994 0.432961787 0.475108415 0.526103684 0.536629980 0.591334296 0.609156814 0.622063593 0.631983634 0.704998728 0.754236083 0.764657797 0.767681157 0.769359874 0.775794024 0.777992639 0.779671235 0.796181259 0.796669140 0.798108830 0.810690350 0.812008376 0.824972773 0.826389421 0.847846606 0.856731697 0.860756998 0.862727969 0.878129114 0.902381168 0.907137709 0.910818479 0.912276808 0.918999915 0.922352827 0.935627530 1.054556047 1.104263627 1.278442986</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.46868689" y3="-0.65734142" z3="2.59563702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.9206193" y3="-1.47829877" z3="3.17899226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.02633803" y3="-0.58621808" z3="1.64686962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.63423907" y3="0.2823338" z3="3.15356785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97973471" y3="-0.88587262" z3="2.33930726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60658079" y3="-0.10031783" z3="1.65855297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.83845843" y3="-1.84516079" z3="1.80677401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11442212" y3="-0.87731663" z3="3.60255536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.24682443" y3="0.09242766" z3="4.11758567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04999338" y3="-0.93044281" z3="3.31149005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42464543" y3="-2.01902665" z3="4.56608606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34831428" y3="-2.99277113" z3="4.0470856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.47125382" y3="-1.96821881" z3="4.92225736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5669013" y3="-2.12871329" z3="5.79979434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.52939577" y3="-1.4667053" z3="7.15036159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12287737" y3="-2.45297455" z3="6.8580801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87653455" y3="-1.59984409" z3="8.19065825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41590394" y3="-0.42138693" z3="7.07737215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82607569" y3="0.57706916" z3="7.32120504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05511893" y3="-0.35581396" z3="6.03401922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.770142" y3="-0.708458" z3="8.00029861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.57966671" y3="0.00977498" z3="7.77150053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17804527" y3="-1.71239911" z3="7.77201845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44514615" y3="-0.6220672" z3="9.49326861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32458002" y3="-1.36940762" z3="9.75594923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00351441" y3="0.36738374" z3="9.70644316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66784975" y3="-0.83003728" z3="10.38337401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.44463414" y3="-0.07143088" z3="10.17898259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40337063" y3="-0.76217624" z3="11.45276831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11941669" y3="-1.8238146" z3="10.2117679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79464984" y3="-3.15633895" z3="6.55142965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.9515566" y3="-2.71615179" z3="7.5784719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.705329" y3="-1.12949685" z3="6.25426408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.57986292" y3="-0.26142247" z3="5.60055212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87761679" y3="2.16847538" z3="6.61485173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15209535" y3="1.39277165" z3="5.87861658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77919843" y3="3.11998016" z3="6.06525677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72201006" y3="2.27308514" z3="7.32019685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58089337" y3="1.83006977" z3="7.35045628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.76954284" y3="1.68487051" z3="6.61621475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27786522" y3="2.69836315" z3="7.96219146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.66873676" y3="0.62019377" z3="8.28097854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38314863" y3="0.8452491" z3="9.09798504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70337323" y3="0.43070733" z3="8.78017733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.178327" y3="-0.68127096" z3="7.69843482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.14941433" y3="-1.72112466" z3="8.43220286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.04112234" y3="-0.56139774" z3="7.00844791">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4687,-.6573,2.5956;-6.9206,-1.4783,3.179;-7.0263,-.5862,1.6469;-6.6342,.2823,3.1536;-4.9797,-.8859,2.3393;-4.6066,-.1003,1.6586;-4.8385,-1.8452,1.8068;-4.1144,-.8773,3.6026;-4.2468,.0924,4.1176;-3.05,-.9304,3.3115;-4.4246,-2.019,4.5661;-4.3483,-2.9928,4.0471;-5.4713,-1.9682,4.9223;-3.5669,-2.1287,5.7998;-1.5294,-1.4667,7.1504;-1.1229,-2.453,6.8581;-1.8765,-1.5998,8.1907;-.4159,-.4214,7.0774;-.8261,.5771,7.3212;-.0551,-.3558,6.034;.7701,-.7085,8.0003;1.5797,.0098,7.7715;1.178,-1.7124,7.772;.4451,-.6221,9.4933;-.3246,-1.3694,9.7559;-.0035,.3674,9.7064;1.6678,-.83,10.3834;2.4446,-.0714,10.179;1.4034,-.7622,11.4528;2.1194,-1.8238,10.2118;-3.7946,-3.1563,6.5514;-3.9516,-2.7162,7.5785;-2.7053,-1.1295,6.2543;-2.5799,-.2614,5.6006;-4.8776,2.1685,6.6149;-5.1521,1.3928,5.8786;-4.7792,3.12,6.0653;-5.722,2.2731,7.3202;-3.5809,1.8301,7.3505;-2.7695,1.6849,6.6162;-3.2779,2.6984,7.9622;-3.6687,.6202,8.281;-4.3831,.8452,9.098;-2.7034,.4307,8.7802;-4.1783,-.6813,7.6984;-4.1494,-1.7211,8.4322;-5.0411,-.5614,7.0084;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263803543886</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000481606873 0.000122456960 0.032792392987 0.008454868733</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.111972244 0.000021146 0.000107342 0.000178606 0.000312783 0.000370365 0.000625829 0.000722328 0.001170735 0.001308399 0.001660789 0.002100928 0.002652308 0.002894755 0.003333318 0.004199769 0.005155526 0.006272773 0.006720713 0.007004138 0.009322583 0.011154618 0.012537311 0.013774554 0.017336509 0.020977341 0.021354384 0.024345968 0.028984956 0.030191568 0.031801751 0.032994580 0.035423237 0.037629866 0.039771317 0.041029309 0.041881578 0.042885686 0.045760899 0.047256232 0.050263789 0.051022397 0.052477240 0.053288569 0.053901309 0.054980297 0.056320850 0.057727298 0.058542920 0.064291809 0.066722689 0.069727542 0.071418278 0.073706202 0.075730849 0.076778835 0.079040434 0.080995214 0.081250806 0.082575116 0.092321801 0.092433883 0.099689142 0.107249466 0.108779328 0.111213609 0.111778490 0.113053803 0.115804228 0.117228478 0.121900332 0.128050496 0.131101301 0.134958899 0.138316019 0.142324979 0.143040146 0.149750740 0.158946104 0.164403148 0.169804362 0.179436615 0.182225750 0.185758940 0.198563941 0.203863978 0.206727286 0.216272756 0.222030031 0.240039984 0.248781186 0.274888866 0.304082094 0.312301052 0.352130103 0.367984147 0.398816108 0.432961858 0.475110084 0.526103697 0.536634484 0.591339823 0.609164262 0.622066109 0.631983817 0.704999136 0.754236166 0.764662113 0.767681335 0.769361948 0.775794992 0.777994285 0.779679597 0.796204588 0.796672268 0.798111485 0.810692033 0.812010067 0.824976908 0.826390763 0.847851089 0.856731702 0.860797519 0.862767479 0.878132788 0.902388549 0.907141284 0.910828666 0.912277505 0.919000824 0.922355063 0.935645290 1.054556964 1.104266468 1.278442977</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.46543108" y3="-0.67978541" z3="2.58261809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.90999688" y3="-1.51109117" z3="3.15666452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.01799764" y3="-0.60757046" z3="1.63024253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.64711681" y3="0.25313125" z3="3.1470774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97209672" y3="-0.88824302" z3="2.3348909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60478238" y3="-0.09549951" z3="1.65912087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.8149783" y3="-1.84341744" z3="1.79968322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11479856" y3="-0.87394702" z3="3.60406241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25620453" y3="0.09515418" z3="4.1180904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04828763" y3="-0.92088355" z3="3.31952458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42484673" y3="-2.01641142" z3="4.56655807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34321192" y3="-2.98997067" z3="4.04813021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.47288976" y3="-1.96892146" z3="4.9182417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57157373" y3="-2.12333768" z3="5.80343028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53608138" y3="-1.46178394" z3="7.15641378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13151087" y3="-2.449401" z3="6.86601957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88335067" y3="-1.59227105" z3="8.19706602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42059705" y3="-0.4187791" z3="7.08106605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82758646" y3="0.57989399" z3="7.32907554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06440083" y3="-0.35158839" z3="6.03621491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76925402" y3="-0.71058716" z3="7.99744077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.57810819" y3="0.00818584" z3="7.767768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17550386" y3="-1.71375606" z3="7.76276355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45162326" y3="-0.63084375" z3="9.49241526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31531244" y3="-1.38079727" z3="9.75615622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.00229239" y3="0.35691217" z3="9.71215244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6795598" y3="-0.84028186" z3="10.37483113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45320721" y3="-0.07847678" z3="10.17016555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42100256" y3="-0.77898117" z3="11.44597881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13272338" y3="-1.83182776" z3="10.19521704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80124635" y3="-3.15025496" z3="6.55559028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.9592671" y3="-2.70975295" z3="7.58165509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7110989" y3="-1.12389246" z3="6.2590628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.58434067" y3="-0.2561525" z3="5.60511016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87750598" y3="2.17815551" z3="6.61906451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1499649" y3="1.40451066" z3="5.88057412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77811745" y3="3.13104782" z3="6.07212204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72317131" y3="2.28075279" z3="7.32248633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58273002" y3="1.83757498" z3="7.35645652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.77036159" y3="1.69246054" z3="6.62374372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.2801289" y3="2.70474352" z3="7.96954069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.67338928" y3="0.6267966" z3="8.28553246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.388057" y3="0.85230182" z3="9.10213339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70876231" y3="0.43537761" z3="8.78542897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18475814" y3="-0.6735833" z3="7.70185482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15842352" y3="-1.71354844" z3="8.43537128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.0463829" y3="-0.55202328" z3="7.01054485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4654,-.6798,2.5826;-6.91,-1.5111,3.1567;-7.018,-.6076,1.6302;-6.6471,.2531,3.1471;-4.9721,-.8882,2.3349;-4.6048,-.0955,1.6591;-4.815,-1.8434,1.7997;-4.1148,-.8739,3.6041;-4.2562,.0952,4.1181;-3.0483,-.9209,3.3195;-4.4248,-2.0164,4.5666;-4.3432,-2.99,4.0481;-5.4729,-1.9689,4.9182;-3.5716,-2.1233,5.8034;-1.5361,-1.4618,7.1564;-1.1315,-2.4494,6.866;-1.8834,-1.5923,8.1971;-.4206,-.4188,7.0811;-.8276,.5799,7.3291;-.0644,-.3516,6.0362;.7693,-.7106,7.9974;1.5781,.0082,7.7678;1.1755,-1.7138,7.7628;.4516,-.6308,9.4924;-.3153,-1.3808,9.7562;.0023,.3569,9.7122;1.6796,-.8403,10.3748;2.4532,-.0785,10.1702;1.421,-.779,11.446;2.1327,-1.8318,10.1952;-3.8012,-3.1503,6.5556;-3.9593,-2.7098,7.5817;-2.7111,-1.1239,6.2591;-2.5843,-.2562,5.6051;-4.8775,2.1782,6.6191;-5.15,1.4045,5.8806;-4.7781,3.131,6.0721;-5.7232,2.2808,7.3225;-3.5827,1.8376,7.3565;-2.7704,1.6925,6.6237;-3.2801,2.7047,7.9695;-3.6734,.6268,8.2855;-4.3881,.8523,9.1021;-2.7088,.4354,8.7854;-4.1848,-.6736,7.7019;-4.1584,-1.7135,8.4354;-5.0464,-.552,7.0105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263806619245</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000250020426 0.000062711569 0.007361969143 0.002027570331</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001799852944 0.001199901963</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.111972371 0.000026320 0.000109299 0.000122184 0.000316591 0.000369324 0.000628048 0.000727818 0.001171804 0.001336775 0.001668358 0.002098931 0.002652253 0.002895138 0.003335244 0.004200208 0.005156133 0.006272349 0.006720127 0.007004925 0.009322400 0.011154741 0.012537458 0.013774877 0.017336448 0.020976354 0.021354458 0.024346400 0.028984781 0.030192218 0.031801844 0.032996338 0.035423528 0.037630021 0.039771158 0.041027690 0.041881695 0.042885774 0.045761049 0.047257762 0.050263675 0.051023522 0.052477469 0.053289161 0.053902190 0.054978898 0.056322452 0.057728266 0.058543941 0.064290648 0.066722863 0.069724268 0.071418719 0.073701713 0.075731991 0.076784448 0.079039821 0.080998917 0.081246840 0.082572583 0.092320255 0.092433871 0.099692854 0.107249519 0.108779481 0.111213919 0.111779569 0.113055182 0.115804264 0.117229382 0.121898584 0.128052041 0.131101106 0.134959045 0.138316660 0.142328326 0.143040693 0.149751591 0.158942509 0.164403049 0.169804910 0.179437490 0.182225401 0.185758961 0.198564134 0.203867476 0.206731459 0.216282003 0.222033245 0.240049147 0.248785180 0.274885351 0.304082782 0.312304264 0.352134822 0.367989439 0.398820594 0.432961395 0.475110484 0.526103729 0.536634638 0.591337542 0.609168344 0.622066694 0.631983360 0.704998498 0.754236232 0.764663271 0.767681572 0.769362083 0.775796619 0.777994958 0.779678098 0.796216813 0.796671191 0.798112143 0.810692227 0.812010123 0.824978980 0.826390616 0.847851197 0.856731578 0.860804434 0.862776388 0.878134532 0.902388887 0.907142710 0.910830282 0.912277678 0.919003138 0.922353653 0.935641864 1.054555195 1.104265500 1.278442604</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="-6.46684506" y3="-0.68502875" z3="2.58041338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.90980252" y3="-1.517747" z3="3.15370982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.01792556" y3="-0.61493243" z3="1.6273099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.6523592" y3="0.24729956" z3="3.14437609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97251596" y3="-0.8883905" z3="2.33490003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.60662986" y3="-0.094001" z3="1.66035961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.81168461" y3="-1.84268944" z3="1.79925133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11701358" y3="-0.87236065" z3="3.60506568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26163449" y3="0.09596845" z3="4.11953479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.05010297" y3="-0.916144" z3="3.32171244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42505151" y3="-2.01634302" z3="4.56641626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34136841" y3="-2.98922845" z3="4.04700359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.4732554" y3="-1.97130654" z3="4.91800035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57173981" y3="-2.12294138" z3="5.80333884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53608944" y3="-1.46149766" z3="7.1560535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13112429" y3="-2.44878375" z3="6.86511025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88360123" y3="-1.59273224" z3="8.19652298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42087102" y3="-0.41807097" z3="7.08173824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82804907" y3="0.58023523" z3="7.33060123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06461213" y3="-0.34986658" z3="6.03702107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76901646" y3="-0.7101881" z3="7.99787554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.57727229" y3="0.00974778" z3="7.769755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.17621621" y3="-1.71238471" z3="7.76148887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45107641" y3="-0.63337507" z3="9.4927635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31418533" y3="-1.38540944" z3="9.75505328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00043432" y3="0.35280901" z3="9.71411731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67941338" y3="-0.84124329" z3="10.37501472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.45113035" y3="-0.07707579" z3="10.17226442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42064028" y3="-0.78282918" z3="11.44614181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13508319" y3="-1.83102987" z3="10.19329366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80145601" y3="-3.1496558" z3="6.55577069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95968171" y3="-2.70878349" z3="7.58160509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.71100681" y3="-1.1235376" z3="6.25866866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.58417634" y3="-0.25594826" z3="5.60453346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87553322" y3="2.18152604" z3="6.62045074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1506702" y3="1.40816062" z3="5.88248257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.77461733" y3="3.13404866" z3="6.07309044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72019289" y3="2.28628367" z3="7.32495554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58056724" y3="1.83841765" z3="7.35643439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.7691461" y3="1.69200495" z3="6.62283416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.27574234" y3="2.70493919" z3="7.96946264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.67251976" y3="0.62759886" z3="8.28530953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38723352" y3="0.85359132" z3="9.1017382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70822513" y3="0.43532918" z3="8.78550027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18465366" y3="-0.67240157" z3="7.70141756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.15896614" y3="-1.71238241" z3="8.4349331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.04604845" y3="-0.55031392" z3="7.00995728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-6.4668,-.685,2.5804;-6.9098,-1.5177,3.1537;-7.0179,-.6149,1.6273;-6.6524,.2473,3.1444;-4.9725,-.8884,2.3349;-4.6066,-.094,1.6604;-4.8117,-1.8427,1.7993;-4.117,-.8724,3.6051;-4.2616,.096,4.1195;-3.0501,-.9161,3.3217;-4.4251,-2.0163,4.5664;-4.3414,-2.9892,4.047;-5.4733,-1.9713,4.918;-3.5717,-2.1229,5.8033;-1.5361,-1.4615,7.1561;-1.1311,-2.4488,6.8651;-1.8836,-1.5927,8.1965;-.4209,-.4181,7.0817;-.828,.5802,7.3306;-.0646,-.3499,6.037;.769,-.7102,7.9979;1.5773,.0097,7.7698;1.1762,-1.7124,7.7615;.4511,-.6334,9.4928;-.3142,-1.3854,9.7551;-.0004,.3528,9.7141;1.6794,-.8412,10.375;2.4511,-.0771,10.1723;1.4206,-.7828,11.4461;2.1351,-1.831,10.1933;-3.8015,-3.1497,6.5558;-3.9597,-2.7088,7.5816;-2.711,-1.1235,6.2587;-2.5842,-.2559,5.6045;-4.8755,2.1815,6.6205;-5.1507,1.4082,5.8825;-4.7746,3.134,6.0731;-5.7202,2.2863,7.325;-3.5806,1.8384,7.3564;-2.7691,1.692,6.6228;-3.2757,2.7049,7.9695;-3.6725,.6276,8.2853;-4.3872,.8536,9.1017;-2.7082,.4353,8.7855;-4.1847,-.6724,7.7014;-4.159,-1.7124,8.4349;-5.046,-.5503,7.01;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263807066415</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">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-910.70255164 19.33708413 32.86334070 34.49803431 50.50228322 64.93966245 70.83336226 76.28583891 98.44953172 116.71999413 127.19196120 141.43482401 169.08009762 187.58566960 200.97883009 220.31889776 241.73038026 255.50942150 262.68569942 289.10401213 292.90410965 307.33033759 321.14104791 347.08911961 402.89282453 419.80302313 443.24318951 452.62157948 524.15885439 557.70434533 568.34200896 596.03148740 640.95349379 745.26518387 754.02130474 766.68796032 773.57976074 783.75667398 826.29721713 870.25953165 876.63214823 884.56461081 904.55850427 907.85091470 917.15674353 957.45809401 977.19860207 1003.78513321 1008.86020147 1012.86514799 1030.32605664 1054.55607625 1069.46769632 1090.41139040 1109.75035690 1114.75356313 1118.41048034 1133.63429993 1134.28872772 1145.49745682 1150.43878890 1162.44790838 1165.04672886 1198.30140498 1235.16057255 1242.19806707 1252.95918707 1276.27410179 1287.56941245 1296.47986301 1305.90205579 1320.09395271 1323.45642424 1329.00149760 1343.35693057 1348.84774955 1363.68217623 1363.96227643 1392.24890100 1395.40820374 1402.45211023 1418.67332517 1422.52904169 1428.79981012 1430.95469542 1431.50716863 1436.51995897 1452.41844294 1463.17486370 1482.68645372 1485.41150813 1488.46385823 1489.33246451 1491.35486805 1492.52682252 1494.33668995 1496.56782961 1499.00337604 1502.30062893 1502.60886824 1505.75377184 1514.59421107 1543.51316058 1630.71877153 1681.01371663 1860.01809783 2991.22692053 3020.11050917 3026.76581669 3027.16023370 3029.79417472 3030.02128688 3031.60506675 3032.72739484 3033.84816926 3036.95754577 3037.91003168 3038.52156077 3055.41797461 3068.29404535 3073.83671619 3079.32317203 3087.04079988 3091.09352446 3094.87703314 3098.77666460 3101.95122557 3111.45437792 3118.90339599 3121.03020469 3125.16865571 3125.30233886 3128.98271496 3130.14942987 3204.83162142</array>
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                        </atom>
                        <atom elementType="H" id="a4" x3="-5.06138784" y3="0.99193289" z3="-0.53035383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.45315929" y3="-0.94183544" z3="-1.34122669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64340064" y3="-0.69136751" z3="-2.40000246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.73552946" y3="-2.00471202" z3="-1.22276498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.95367753" y3="-0.78513993" z3="-1.07203707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.67416899" y3="0.2746414" z3="-1.22033884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38970025" y3="-1.3625918" z3="-1.82634685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53021025" y3="-1.2383042" z3="0.32191256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.85686158" y3="-2.27910093" z3="0.50450367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.03311554" y3="-0.64107905" z3="1.10599127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.05849882" y3="-1.19521477" z3="0.64080175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.35830191" y3="-0.94929457" z3="-0.07321131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.4206607" y3="-2.04400241" z3="0.07206324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.83343089" y3="-0.51626638" z3="0.82528896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.12928372" y3="-0.56425826" z3="-1.33626643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.03621449" y3="0.52425818" z3="-1.51180024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.65591045" y3="-1.05472586" z3="-2.20710824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.61309167" y3="-0.93492165" z3="-1.29891933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.04924699" y3="-0.75314224" z3="-2.29909377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.71479738" y3="-2.02186219" z3="-1.11370448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.43186747" y3="-0.16615919" z3="-0.25955096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="4.04954775" y3="-0.37878302" z3="0.75464819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.28758282" y3="0.91964639" z3="-0.41963424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.92154843" y3="-0.49559855" z3="-0.31159399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="6.35037172" y3="-0.25257187" z3="-1.30035856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.48616427" y3="0.07057229" z3="0.44889829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.09640589" y3="-1.570794" z3="-0.1279786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.7221137" y3="-1.66340389" z3="1.79869196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.10793509" y3="-0.8382883" z3="2.26097854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.10058611" y3="-0.53945099" z3="-0.13338914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.44574999" y3="-0.12364985" z3="-1.08452604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-1.31543137" y3="3.21662191" z3="-0.52781777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-2.04651151" y3="2.40224412" z3="-0.38393558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.6024735" y3="3.75450306" z3="-1.44726181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.42478529" y3="3.91703838" z3="0.31965472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.11643281" y3="2.69168266" z3="-0.6304626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.18067903" y3="1.95896579" z3="-1.45326796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.78372972" y3="3.52310997" z3="-0.918603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.67011872" y3="2.08310622" z3="0.65810756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.7348269" y3="2.87459247" z3="1.43128702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.70445919" y3="1.72618136" z3="0.51751247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.13561635" y3="0.98742028" z3="1.32404703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.36987951" y3="0.39754719" z3="2.33240645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.23169035" y3="1.17075359" z3="1.32990951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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:-5.3454,-.0736,-.4553;-5.2819,-.3637,.6078;-6.4035,-.1599,-.7549;-5.0614,.9919,-.5304;-4.4532,-.9418,-1.3412;-4.6434,-.6914,-2.4;-4.7355,-2.0047,-1.2228;-2.9537,-.7851,-1.072;-2.6742,.2746,-1.2203;-2.3897,-1.3626,-1.8263;-2.5302,-1.2383,.3219;-2.8569,-2.2791,.5045;-3.0331,-.6411,1.106;-1.0585,-1.1952,.6408;1.3583,-.9493,-.0732;1.4207,-2.044,.0721;1.8334,-.5163,.8253;2.1293,-.5643,-1.3363;2.0362,.5243,-1.5118;1.6559,-1.0547,-2.2071;3.6131,-.9349,-1.2989;4.0492,-.7531,-2.2991;3.7148,-2.0219,-1.1137;4.4319,-.1662,-.2596;4.0495,-.3788,.7546;4.2876,.9196,-.4196;5.9215,-.4956,-.3116;6.3504,-.2526,-1.3004;6.4862,.0706,.4489;6.0964,-1.5708,-.128;-.7221,-1.6634,1.7987;-.1079,-.8383,2.261;-.1006,-.5395,-.1334;-.4457,-.1236,-1.0845;-1.3154,3.2166,-.5278;-2.0465,2.4022,-.3839;-1.6025,3.7545,-1.4473;-1.4248,3.917,.3197;.1164,2.6917,-.6305;.1807,1.959,-1.4533;.7837,3.5231,-.9186;.6701,2.0831,.6581;.7348,2.8746,1.4313;1.7045,1.7262,.5175;-.1356,.9874,1.324;.3699,.3975,2.3324;-1.2317,1.1708,1.3299;</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">-739.263807066415</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429486100617</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834320965798</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">0.447415547910</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451192286186</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812614780229</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">0.000053845162</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">0.000119494476</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379386921637</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884420144778</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">-739.263807066415</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429486100617</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834320965798</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">0.447415547910</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451192286186</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812614780229</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">0.000053845162</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">0.000119494476</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379386921637</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884420144778</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-6.46684506" y3="-0.68502875" z3="2.58041338">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-6.90980252" y3="-1.517747" z3="3.15370982">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-7.01792556" y3="-0.61493243" z3="1.6273099">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-6.6523592" y3="0.24729956" z3="3.14437609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.97251596" y3="-0.8883905" z3="2.33490003">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.60662986" y3="-0.094001" z3="1.66035961">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.81168461" y3="-1.84268944" z3="1.79925133">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.11701358" y3="-0.87236065" z3="3.60506568">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.26163449" y3="0.09596845" z3="4.11953479">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.05010297" y3="-0.916144" z3="3.32171244">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.42505151" y3="-2.01634302" z3="4.56641626">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.34136841" y3="-2.98922845" z3="4.04700359">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-5.4732554" y3="-1.97130654" z3="4.91800035">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.57173981" y3="-2.12294138" z3="5.80333884">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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