<?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="-4.49253974" y3="-2.2351172" z3="1.0442351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.39857558" y3="-2.19865775" z3="1.18930485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68698671" y3="-2.02437178" z3="-0.02120841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.82372788" y3="-3.26924294" z3="1.24837985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.22451898" y3="-1.23811448" z3="1.94156995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.29563449" y3="-1.23057287" z3="1.67215637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.85189153" y3="-0.21630095" z3="1.73778898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11062818" y3="-1.5310431" z3="3.43973339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.52329635" y3="-2.53012018" z3="3.66149471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.7367619" y3="-0.81120154" z3="3.99717491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.67748113" y3="-1.45811419" z3="3.97119493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.20257694" y3="-0.49712033" z3="3.70641648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.05804454" y3="-2.24414555" z3="3.49737704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55664543" y3="-1.67045974" z3="5.45373878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12302668" y3="-1.48187253" z3="7.52708293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92353942" y3="-2.55552292" z3="7.35234139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83776889" y3="-1.45767517" z3="8.37123351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82028014" y3="-0.78267871" z3="7.90949978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.01008035" y3="0.29688024" z3="8.06285355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11627284" y3="-0.85237207" z3="7.0598595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18328997" y3="-1.36618664" z3="9.16903939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05738438" y3="-2.43254416" z3="8.99270733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.93255239" y3="-1.35299378" z3="9.98233688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07481085" y3="-0.63369415" z3="9.64271471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40047242" y3="-1.07891485" z3="10.60000035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81798928" y3="0.41895425" z3="9.8671966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.23899452" y3="-0.67221517" z3="8.65380467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.1399243" y3="-0.20168748" z3="9.08357486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.4981128" y3="-1.71298113" z3="8.38721798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00279141" y3="-0.13646971" z3="7.71807495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32989671" y3="-2.56200373" z3="5.99188348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.73529384" y3="-2.08107579" z3="6.88276534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.74735797" y3="-0.88822317" z3="6.27670077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.1797146" y3="-0.09516786" z3="5.77499805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44883092" y3="3.16193387" z3="9.26787186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.81873699" y3="2.81191764" z3="10.10467223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28125814" y3="3.74649692" z3="9.69537317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.83829766" y3="3.8455334" z3="8.65122331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96946459" y3="1.9878692" z3="8.44502084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59656166" y3="1.33121116" z3="9.07189214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.62126788" y3="2.36175919" z3="7.6335136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84406957" y3="1.14004612" z3="7.83963676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21874821" y3="0.73634381" z3="8.65368248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.20561435" y3="1.76650751" z3="7.19142676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.44983425" y3="-0.00183689" z3="7.04518303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01720816" y3="-0.95303823" z3="7.66475594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.89968842" y3="0.34762071" z3="6.08585675">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.4925,-2.2351,1.0442;-3.3986,-2.1987,1.1893;-4.687,-2.0244,-.0212;-4.8237,-3.2692,1.2484;-5.2245,-1.2381,1.9416;-6.2956,-1.2306,1.6722;-4.8519,-.2163,1.7378;-5.1106,-1.531,3.4397;-5.5233,-2.5301,3.6615;-5.7368,-.8112,3.9972;-3.6775,-1.4581,3.9712;-3.2026,-.4971,3.7064;-3.058,-2.2441,3.4974;-3.5566,-1.6705,5.4537;-2.123,-1.4819,7.5271;-1.9235,-2.5555,7.3523;-2.8378,-1.4577,8.3712;-.8203,-.7827,7.9095;-1.0101,.2969,8.0629;-.1163,-.8524,7.0599;-.1833,-1.3662,9.169;.0574,-2.4325,8.9927;-.9326,-1.353,9.9823;1.0748,-.6337,9.6427;1.4005,-1.0789,10.6;.818,.419,9.8672;2.239,-.6722,8.6538;3.1399,-.2017,9.0836;2.4981,-1.713,8.3872;2.0028,-.1365,7.7181;-4.3299,-2.562,5.9919;-4.7353,-2.0811,6.8828;-2.7474,-.8882,6.2767;-2.1797,-.0952,5.775;-4.4488,3.1619,9.2679;-3.8187,2.8119,10.1047;-5.2813,3.7465,9.6954;-3.8383,3.8455,8.6512;-4.9695,1.9879,8.445;-5.5966,1.3312,9.0719;-5.6213,2.3618,7.6335;-3.8441,1.14,7.8396;-3.2187,.7363,8.6537;-3.2056,1.7665,7.1914;-4.4498,-.0018,7.0452;-5.0172,-.953,7.6648;-4.8997,.3476,6.0859;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263128884983</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002716909078 0.000421903570 0.027204783288 0.008421184009</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">-0.112011022 0.000072937 0.000100276 0.000120894 0.000194595 0.000326313 0.000440422 0.000832739 0.000951365 0.001075641 0.001278055 0.001871249 0.002269046 0.002708190 0.003166505 0.003689703 0.004084726 0.005331007 0.005577569 0.007614996 0.009899784 0.011467765 0.013365465 0.015340961 0.015467885 0.018226989 0.020654980 0.024937660 0.025722811 0.028845696 0.029986129 0.032648515 0.033254133 0.034394534 0.035288527 0.039240738 0.041095428 0.043088359 0.045274493 0.046587716 0.046981938 0.051651488 0.052928117 0.053012209 0.055115982 0.056238954 0.057261366 0.058953819 0.064153490 0.066083352 0.067302322 0.070171491 0.073923656 0.076060464 0.077353016 0.077777780 0.078538889 0.080781386 0.081072582 0.083795229 0.090698051 0.096426479 0.099693510 0.106290267 0.110049179 0.110964320 0.112154449 0.112556648 0.113683965 0.126336677 0.130079862 0.134096286 0.137157223 0.141100009 0.143540599 0.145829629 0.148595484 0.151584106 0.158239352 0.167410513 0.168620194 0.171044788 0.173061278 0.182364096 0.193734257 0.203724985 0.209452304 0.216434546 0.230039180 0.233854019 0.257602991 0.266215832 0.278758154 0.292217217 0.357296994 0.378374441 0.399348407 0.424880805 0.468601865 0.532752304 0.537995496 0.594134297 0.607571362 0.614118437 0.629002396 0.706183636 0.745311077 0.754171513 0.758379529 0.768351724 0.772808845 0.780143989 0.788921323 0.795886650 0.796521976 0.798178337 0.802315431 0.818894207 0.826794472 0.839529783 0.842874602 0.846085299 0.864788111 0.867738957 0.879183657 0.892490836 0.901979490 0.902785287 0.921639920 0.927887195 0.929141575 0.936239348 1.058609184 1.094017695 1.278493998</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="-4.50171446" y3="-2.23329229" z3="1.04576901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.40733956" y3="-2.19351185" z3="1.18656926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70075586" y3="-2.02561479" z3="-0.01944257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.82916939" y3="-3.26784613" z3="1.25384764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.23259026" y3="-1.23601022" z3="1.94375702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.30469643" y3="-1.2310711" z3="1.67798611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.86251867" y3="-0.21397699" z3="1.73628262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11182993" y3="-1.52560921" z3="3.44220615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.52541193" y3="-2.52325023" z3="3.66873754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.73454521" y3="-0.80324135" z3="4.0005125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.67545072" y3="-1.45551302" z3="3.96549303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.20212774" y3="-0.49385529" z3="3.6996919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06122745" y3="-2.24051464" z3="3.48363052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54577305" y3="-1.67430987" z3="5.44791788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1129221" y3="-1.48231719" z3="7.52463996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91634251" y3="-2.55882084" z3="7.3633155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83424817" y3="-1.44857294" z3="8.36282769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81128625" y3="-0.78375298" z3="7.91390134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.00118502" y3="0.29642028" z3="8.06412959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.10240727" y3="-0.85540238" z3="7.06848555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17888382" y3="-1.36449584" z3="9.17742947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06127875" y3="-2.43160839" z3="9.00488837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.92966866" y3="-1.34832142" z3="9.98933997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07961509" y3="-0.63239399" z3="9.65160285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40504049" y3="-1.077456" z3="10.6091028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82361375" y3="0.42052897" z3="9.87579889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24402619" y3="-0.67179505" z3="8.66284895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14599232" y3="-0.20386848" z3="9.09331883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50091468" y3="-1.71266989" z3="8.39448595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00908767" y3="-0.13405462" z3="7.72797545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32002998" y3="-2.56255729" z3="5.98967022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.74249457" y3="-2.06071812" z3="6.87690958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.72473867" y3="-0.89889279" z3="6.26440885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.15250982" y3="-0.10992504" z3="5.7615499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44457202" y3="3.15928268" z3="9.26516567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.81123189" y3="2.80474199" z3="10.0976643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2686234" y3="3.75151035" z3="9.69857692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.8326985" y3="3.83750624" z3="8.64386029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.98136355" y3="1.98882755" z3="8.44613021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6090894" y3="1.33848656" z3="9.07925501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.63684879" y3="2.36888166" z3="7.64048385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86336273" y3="1.13486884" z3="7.83280806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.23691579" y3="0.72641143" z3="8.64347033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.22566777" y3="1.76004866" z3="7.1834793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4653316" y3="-0.00282458" z3="7.03594204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02105909" y3="-0.96485969" z3="7.64817616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.90842094" y3="0.33474655" z3="6.07075139">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.5017,-2.2333,1.0458;-3.4073,-2.1935,1.1866;-4.7008,-2.0256,-.0194;-4.8292,-3.2678,1.2538;-5.2326,-1.236,1.9438;-6.3047,-1.2311,1.678;-4.8625,-.214,1.7363;-5.1118,-1.5256,3.4422;-5.5254,-2.5233,3.6687;-5.7345,-.8032,4.0005;-3.6755,-1.4555,3.9655;-3.2021,-.4939,3.6997;-3.0612,-2.2405,3.4836;-3.5458,-1.6743,5.4479;-2.1129,-1.4823,7.5246;-1.9163,-2.5588,7.3633;-2.8342,-1.4486,8.3628;-.8113,-.7838,7.9139;-1.0012,.2964,8.0641;-.1024,-.8554,7.0685;-.1789,-1.3645,9.1774;.0613,-2.4316,9.0049;-.9297,-1.3483,9.9893;1.0796,-.6324,9.6516;1.405,-1.0775,10.6091;.8236,.4205,9.8758;2.244,-.6718,8.6628;3.146,-.2039,9.0933;2.5009,-1.7127,8.3945;2.0091,-.1341,7.728;-4.32,-2.5626,5.9897;-4.7425,-2.0607,6.8769;-2.7247,-.8989,6.2644;-2.1525,-.1099,5.7615;-4.4446,3.1593,9.2652;-3.8112,2.8047,10.0977;-5.2686,3.7515,9.6986;-3.8327,3.8375,8.6439;-4.9814,1.9888,8.4461;-5.6091,1.3385,9.0793;-5.6368,2.3689,7.6405;-3.8634,1.1349,7.8328;-3.2369,.7264,8.6435;-3.2257,1.76,7.1835;-4.4653,-.0028,7.0359;-5.0211,-.9649,7.6482;-4.9084,.3347,6.0708;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263290081474</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001030663977 0.000210659441 0.031870375421 0.008424359234</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">-0.112276711 0.000036302 0.000084910 0.000102149 0.000192742 0.000298787 0.000440459 0.000825504 0.000938439 0.001076882 0.001272177 0.001877067 0.002244078 0.002708472 0.003154252 0.003696718 0.004090829 0.005335841 0.005640128 0.007823114 0.010048806 0.011518788 0.013413111 0.015416531 0.015825195 0.018335049 0.020707615 0.024974094 0.025754434 0.028941527 0.029987008 0.032650038 0.033254205 0.034588482 0.035291316 0.039240898 0.041135738 0.043084986 0.045325105 0.046595950 0.046981988 0.051652982 0.052928911 0.053012365 0.055136586 0.056247963 0.057261355 0.058955366 0.064157411 0.066085383 0.067302034 0.070179892 0.073925722 0.076060554 0.077354018 0.077778654 0.078538116 0.080781932 0.081073131 0.083795413 0.090715633 0.096429581 0.099693543 0.106313219 0.110052938 0.110968601 0.112157153 0.112561188 0.113683805 0.126376837 0.130091304 0.134097009 0.137164683 0.141104391 0.143542453 0.145843043 0.148599083 0.151602085 0.158249795 0.167414148 0.168620545 0.171057013 0.173065379 0.182364545 0.193747595 0.203727608 0.209465124 0.216435442 0.230052864 0.233901518 0.257614214 0.266227907 0.278769423 0.292219103 0.357314573 0.378380317 0.399497374 0.424885223 0.468601698 0.532754242 0.537998198 0.594135004 0.607571317 0.614134372 0.629018235 0.706192674 0.745367478 0.754171856 0.758379575 0.768354727 0.772812965 0.780144420 0.788956685 0.795887643 0.796535450 0.798190057 0.802323101 0.818894336 0.826808567 0.839530228 0.842887238 0.846099659 0.864805205 0.867740646 0.879186424 0.892498159 0.901989991 0.902787891 0.921648869 0.927887184 0.929143063 0.936263738 1.058626307 1.094030766 1.278626641</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="-4.52225493" y3="-2.22955176" z3="1.04707823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.42645022" y3="-2.18832238" z3="1.17655116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73262624" y3="-2.02530135" z3="-0.016708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.84673548" y3="-3.26372481" z3="1.26182517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.24446166" y3="-1.23026948" z3="1.94976887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.31899038" y3="-1.22504778" z3="1.69360943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87569398" y3="-0.2087533" z3="1.73753531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11163321" y3="-1.51832565" z3="3.44743563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.52674885" y3="-2.51422233" z3="3.6786144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.72760819" y3="-0.7932397" z3="4.0097578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.67096391" y3="-1.4531317" z3="3.96074497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.19701381" y3="-0.49181288" z3="3.69498997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06222525" y3="-2.23872102" z3="3.47289686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53629456" y3="-1.67668079" z3="5.44232639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10484998" y3="-1.48181718" z3="7.52089512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9078025" y3="-2.55795225" z3="7.36007313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82745943" y3="-1.44808972" z3="8.35761446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80384501" y3="-0.78304752" z3="7.9135112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.99262104" y3="0.29805404" z3="8.05833261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08999266" y3="-0.85945224" z3="7.07261043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17937641" y3="-1.35941278" z3="9.18352018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05989922" y3="-2.42776251" z3="9.01729583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.934842" y3="-1.3383271" z3="9.99103979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07777282" y3="-0.62819621" z3="9.663176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.39664371" y3="-1.07183604" z3="10.62361242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82255648" y3="0.42567325" z3="9.88383452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24832075" y3="-0.67174815" z3="8.68182818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14888926" y3="-0.2059934" z3="9.11766227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50412248" y3="-1.71354104" z3="8.4160316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02079054" y3="-0.13408154" z3="7.74505618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30786458" y3="-2.5665939" z3="5.98225833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.7346368" y3="-2.06535698" z3="6.86975233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.71872692" y3="-0.8985304" z3="6.26133016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.14454496" y3="-0.11146926" z3="5.75682866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44411422" y3="3.15117568" z3="9.25660356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80738898" y3="2.79527808" z3="10.08596531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2657383" y3="3.74352158" z3="9.69412794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.8342252" y3="3.82956751" z3="8.63357115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.98331844" y3="1.98163713" z3="8.43807253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60832252" y3="1.3297478" z3="9.07213893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.64145357" y3="2.36201624" z3="7.6347907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86427298" y3="1.1316199" z3="7.82202265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.23619148" y3="0.7246794" z3="8.63208972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.22922007" y3="1.75999892" z3="7.17317423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4583133" y3="-0.0097571" z3="7.02348333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01526771" y3="-0.97093851" z3="7.63791044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.90238957" y3="0.32737652" z3="6.05871178">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.5223,-2.2296,1.0471;-3.4265,-2.1883,1.1766;-4.7326,-2.0253,-.0167;-4.8467,-3.2637,1.2618;-5.2445,-1.2303,1.9498;-6.319,-1.225,1.6936;-4.8757,-.2088,1.7375;-5.1116,-1.5183,3.4474;-5.5267,-2.5142,3.6786;-5.7276,-.7932,4.0098;-3.671,-1.4531,3.9607;-3.197,-.4918,3.695;-3.0622,-2.2387,3.4729;-3.5363,-1.6767,5.4423;-2.1048,-1.4818,7.5209;-1.9078,-2.558,7.3601;-2.8275,-1.4481,8.3576;-.8038,-.783,7.9135;-.9926,.2981,8.0583;-.09,-.8595,7.0726;-.1794,-1.3594,9.1835;.0599,-2.4278,9.0173;-.9348,-1.3383,9.991;1.0778,-.6282,9.6632;1.3966,-1.0718,10.6236;.8226,.4257,9.8838;2.2483,-.6717,8.6818;3.1489,-.206,9.1177;2.5041,-1.7135,8.416;2.0208,-.1341,7.7451;-4.3079,-2.5666,5.9823;-4.7346,-2.0654,6.8698;-2.7187,-.8985,6.2613;-2.1445,-.1115,5.7568;-4.4441,3.1512,9.2566;-3.8074,2.7953,10.086;-5.2657,3.7435,9.6941;-3.8342,3.8296,8.6336;-4.9833,1.9816,8.4381;-5.6083,1.3297,9.0721;-5.6415,2.362,7.6348;-3.8643,1.1316,7.822;-3.2362,.7247,8.6321;-3.2292,1.76,7.1732;-4.4583,-.0098,7.0235;-5.0153,-.9709,7.6379;-4.9024,.3274,6.0587;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263320137152</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000500478093 0.000107206705 0.029420391506 0.008419575716</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">-0.112326277 0.000075704 0.000096324 0.000116018 0.000191019 0.000324469 0.000440439 0.000819272 0.000947605 0.001083859 0.001270481 0.001868769 0.002240929 0.002711998 0.003156783 0.003692729 0.004087486 0.005334328 0.005655719 0.007830751 0.010047899 0.011518305 0.013416443 0.015417735 0.015831992 0.018339904 0.020708403 0.024983169 0.025763230 0.028957341 0.029986976 0.032649994 0.033254205 0.034620673 0.035291439 0.039241704 0.041141578 0.043085524 0.045344065 0.046598121 0.046981968 0.051653534 0.052928818 0.053012342 0.055146903 0.056249573 0.057261734 0.058956618 0.064162424 0.066087662 0.067304759 0.070185570 0.073927096 0.076062054 0.077354692 0.077778683 0.078538557 0.080783104 0.081073135 0.083795690 0.090725106 0.096430669 0.099693590 0.106320758 0.110053170 0.110968462 0.112157931 0.112561660 0.113684987 0.126401353 0.130100818 0.134097676 0.137168627 0.141104377 0.143542418 0.145850245 0.148602943 0.151608019 0.158251016 0.167414103 0.168622726 0.171059434 0.173067293 0.182368129 0.193752114 0.203727547 0.209466175 0.216445231 0.230056618 0.233910233 0.257614283 0.266228476 0.278780693 0.292218999 0.357314912 0.378385530 0.399525149 0.424887251 0.468601701 0.532754504 0.538004366 0.594135068 0.607571345 0.614135236 0.629024148 0.706202127 0.745378021 0.754171844 0.758379660 0.768356066 0.772815918 0.780144455 0.788958147 0.795887854 0.796537130 0.798192875 0.802323531 0.818897512 0.826808885 0.839531549 0.842892588 0.846100529 0.864807292 0.867740669 0.879188785 0.892498671 0.901997303 0.902788391 0.921659934 0.927887761 0.929143216 0.936268286 1.058648057 1.094033260 1.278634107</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="-4.54426537" y3="-2.2241202" z3="1.04768181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.44736252" y3="-2.18811538" z3="1.16860022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.76204663" y3="-2.01804322" z3="-0.01416071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.87178279" y3="-3.25687928" z3="1.26404497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25481433" y3="-1.22229436" z3="1.95689316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.3312233" y3="-1.2116587" z3="1.70887913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.88283735" y3="-0.20233279" z3="1.74300948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11218666" y3="-1.51261171" z3="3.45312899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.52948008" y3="-2.50710369" z3="3.68623544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.72149522" y3="-0.78572048" z3="4.02045165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66785797" y3="-1.45379584" z3="3.95697059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.1920112" y3="-0.49376514" z3="3.68990496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.06546853" y3="-2.24104241" z3="3.46406174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52563507" y3="-1.68058979" z3="5.43753362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09652111" y3="-1.48302581" z3="7.5167732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89800773" y3="-2.55927156" z3="7.35749372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82150331" y3="-1.44963251" z3="8.35164401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79764963" y3="-0.78260213" z3="7.91325224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98733432" y3="0.29892107" z3="8.05359219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07960812" y3="-0.86167305" z3="7.07621736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18034881" y3="-1.35485496" z3="9.18855401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.05973219" y3="-2.423725" z3="9.02711048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.94068207" y3="-1.33119151" z3="9.99141124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07383813" y3="-0.62223673" z3="9.6736322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.38586742" y3="-1.06193113" z3="10.63817376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81759171" y3="0.43270538" z3="9.88803217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25106776" y3="-0.67068581" z3="8.70049343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14871537" y3="-0.20306738" z3="9.14030555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50847198" y3="-1.71379941" z3="8.44144822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03000787" y3="-0.13749766" z3="7.75958769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29324851" y3="-2.573502" z3="5.97911404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.72497075" y3="-2.06919918" z3="6.8645722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.70710658" y3="-0.90212607" z3="6.25463487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.13573839" y3="-0.11224068" z3="5.75159004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44512701" y3="3.14498541" z3="9.24807256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80689852" y3="2.79052377" z3="10.07680528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26833104" y3="3.7343987" z3="9.68636829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.83780431" y3="3.82565933" z3="8.62505225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.98134363" y3="1.97430557" z3="8.42936677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60442589" y3="1.32052346" z3="9.06343826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.64070907" y3="2.35311922" z3="7.62641074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86038848" y3="1.12707279" z3="7.81262372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.23092044" y3="0.7215681" z3="8.62232402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.22702862" y3="1.75696492" z3="7.16359365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.45354446" y3="-0.01461539" z3="7.01432792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0090455" y3="-0.9768303" z3="7.62799245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.89602316" y3="0.32037085" z3="6.04810827">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.5443,-2.2241,1.0477;-3.4474,-2.1881,1.1686;-4.762,-2.018,-.0142;-4.8718,-3.2569,1.264;-5.2548,-1.2223,1.9569;-6.3312,-1.2117,1.7089;-4.8828,-.2023,1.743;-5.1122,-1.5126,3.4531;-5.5295,-2.5071,3.6862;-5.7215,-.7857,4.0205;-3.6679,-1.4538,3.957;-3.192,-.4938,3.6899;-3.0655,-2.241,3.4641;-3.5256,-1.6806,5.4375;-2.0965,-1.483,7.5168;-1.898,-2.5593,7.3575;-2.8215,-1.4496,8.3516;-.7976,-.7826,7.9133;-.9873,.2989,8.0536;-.0796,-.8617,7.0762;-.1803,-1.3549,9.1886;.0597,-2.4237,9.0271;-.9407,-1.3312,9.9914;1.0738,-.6222,9.6736;1.3859,-1.0619,10.6382;.8176,.4327,9.888;2.2511,-.6707,8.7005;3.1487,-.2031,9.1403;2.5085,-1.7138,8.4414;2.03,-.1375,7.7596;-4.2932,-2.5735,5.9791;-4.725,-2.0692,6.8646;-2.7071,-.9021,6.2546;-2.1357,-.1122,5.7516;-4.4451,3.145,9.2481;-3.8069,2.7905,10.0768;-5.2683,3.7344,9.6864;-3.8378,3.8257,8.6251;-4.9813,1.9743,8.4294;-5.6044,1.3205,9.0634;-5.6407,2.3531,7.6264;-3.8604,1.1271,7.8126;-3.2309,.7216,8.6223;-3.227,1.757,7.1636;-4.4535,-.0146,7.0143;-5.009,-.9768,7.628;-4.896,.3204,6.0481;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263339283960</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000245834053 0.000053207359 0.028034366211 0.008424039015</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001830503114 0.001220335409</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.112325515 0.000062666 0.000101915 0.000112261 0.000191433 0.000328105 0.000440451 0.000822085 0.000944286 0.001083298 0.001276933 0.001868872 0.002239029 0.002711609 0.003156810 0.003692477 0.004089137 0.005337049 0.005655339 0.007832035 0.010050474 0.011518406 0.013416735 0.015417599 0.015832190 0.018342522 0.020708279 0.024987606 0.025765426 0.028962691 0.029986959 0.032650010 0.033254190 0.034629215 0.035291615 0.039241598 0.041142235 0.043085497 0.045346654 0.046599898 0.046981971 0.051653551 0.052928756 0.053012312 0.055148433 0.056249460 0.057262111 0.058957364 0.064164896 0.066086910 0.067307176 0.070188601 0.073928672 0.076061771 0.077354762 0.077778675 0.078538544 0.080783249 0.081073162 0.083795789 0.090726600 0.096430799 0.099693692 0.106322486 0.110053184 0.110968672 0.112158116 0.112561633 0.113684936 0.126407297 0.130102613 0.134097730 0.137168396 0.141104343 0.143542613 0.145851124 0.148602821 0.151611741 0.158250965 0.167414110 0.168622673 0.171059731 0.173067728 0.182369203 0.193753570 0.203727548 0.209466718 0.216444733 0.230060560 0.233913075 0.257617583 0.266228691 0.278780941 0.292219482 0.357314982 0.378388240 0.399525720 0.424888005 0.468601624 0.532755143 0.538005605 0.594135147 0.607571520 0.614135353 0.629025465 0.706202402 0.745378768 0.754171914 0.758379857 0.768356097 0.772816124 0.780145567 0.788958606 0.795887966 0.796537205 0.798193097 0.802323708 0.818897961 0.826810585 0.839532417 0.842895858 0.846100730 0.864807442 0.867740647 0.879188778 0.892498856 0.901997479 0.902788661 0.921661965 0.927887614 0.929148880 0.936270312 1.058648101 1.094043100 1.278633332</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="-4.5661324" y3="-2.21863018" z3="1.04845214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.46813946" y3="-2.19031525" z3="1.16169079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.790081" y3="-2.01048074" z3="-0.01171423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.89937085" y3="-3.24924563" z3="1.26666815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26311858" y3="-1.21232118" z3="1.96321991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.34119615" y3="-1.19384923" z3="1.72282135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.88539082" y3="-0.19481496" z3="1.74751956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11223238" y3="-1.50491688" z3="3.4581158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.53522862" y3="-2.49656322" z3="3.69326182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.71226125" y3="-0.7739475" z3="4.03029053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66395937" y3="-1.45736707" z3="3.95274336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.18265657" y3="-0.50067823" z3="3.68351282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07105168" y3="-2.2493021" z3="3.45583622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51680405" y3="-1.68591007" z3="5.4324705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08812291" y3="-1.48613397" z3="7.51156216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8152686" y3="-1.45667171" z3="8.34458931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79288674" y3="-0.78159356" z3="7.91302363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98562714" y3="0.29977797" z3="8.05008977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0700538" y3="-0.86090428" z3="7.08013336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18164957" y3="-1.3496643" z3="9.1932113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06002485" y3="-2.41885398" z3="9.03627786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.94635888" y3="-1.32421164" z3="9.99183509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06935452" y3="-0.61489435" z3="9.68325492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37509746" y3="-1.05050075" z3="10.65165986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81174456" y3="0.44093468" z3="9.89157866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25296764" y3="-0.66754574" z3="8.71814685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14755566" y3="-0.1975226" z3="9.16167943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51241846" y3="-1.71183123" z3="8.46584818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03794309" y3="-0.13895264" z3="7.77324465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28181564" y3="-2.58069789" z3="5.97439338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.71522296" y3="-2.07714958" z3="6.85953705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.69942583" y3="-0.90604111" z3="6.24965213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.12946589" y3="-0.1150905" z3="5.74677175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44484776" y3="3.13957723" z3="9.23902222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80585181" y3="2.78671749" z3="10.0678851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26882808" y3="3.72825821" z3="9.67708215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.83853689" y3="3.82060777" z3="8.61533905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.97943452" y3="1.96733596" z3="8.42122854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60177387" y3="1.313233" z3="9.05572539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.63919629" y3="2.34453798" z3="7.61780081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85689981" y3="1.12136751" z3="7.80564234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.22746328" y3="0.71707755" z3="8.61596032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.22406473" y3="1.75194931" z3="7.15677849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.44705227" y3="-0.02183934" z3="7.0074269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00186775" y3="-0.98450494" z3="7.62164746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.89002708" y3="0.3121912" z3="6.04123673">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.5661,-2.2186,1.0485;-3.4681,-2.1903,1.1617;-4.7901,-2.0105,-.0117;-4.8994,-3.2492,1.2667;-5.2631,-1.2123,1.9632;-6.3412,-1.1938,1.7228;-4.8854,-.1948,1.7475;-5.1122,-1.5049,3.4581;-5.5352,-2.4966,3.6933;-5.7123,-.7739,4.0303;-3.664,-1.4574,3.9527;-3.1827,-.5007,3.6835;-3.0711,-2.2493,3.4558;-3.5168,-1.6859,5.4325;-2.0881,-1.4861,7.5116;-1.8852,-2.5613,7.3512;-2.8153,-1.4567,8.3446;-.7929,-.7816,7.913;-.9856,.2998,8.0501;-.0701,-.8609,7.0801;-.1816,-1.3497,9.1932;.06,-2.4189,9.0363;-.9464,-1.3242,9.9918;1.0694,-.6149,9.6833;1.3751,-1.0505,10.6517;.8117,.4409,9.8916;2.253,-.6675,8.7181;3.1476,-.1975,9.1617;2.5124,-1.7118,8.4658;2.0379,-.139,7.7732;-4.2818,-2.5807,5.9744;-4.7152,-2.0771,6.8595;-2.6994,-.906,6.2497;-2.1295,-.1151,5.7468;-4.4448,3.1396,9.239;-3.8059,2.7867,10.0679;-5.2688,3.7283,9.6771;-3.8385,3.8206,8.6153;-4.9794,1.9673,8.4212;-5.6018,1.3132,9.0557;-5.6392,2.3445,7.6178;-3.8569,1.1214,7.8056;-3.2275,.7171,8.616;-3.2241,1.7519,7.1568;-4.4471,-.0218,7.0074;-5.0019,-.9845,7.6216;-4.89,.3122,6.0412;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263352638685</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000308704227 0.000054891534 0.029530801317 0.008428586216</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">-0.112325221 0.000074295 0.000095812 0.000127502 0.000195287 0.000327320 0.000440586 0.000822630 0.000948364 0.001083423 0.001278118 0.001869312 0.002242373 0.002712799 0.003157104 0.003692781 0.004089431 0.005338227 0.005655141 0.007833444 0.010050346 0.011518673 0.013416864 0.015418371 0.015832176 0.018342763 0.020708208 0.024987537 0.025765992 0.028963801 0.029987005 0.032649951 0.033254166 0.034632070 0.035291620 0.039241580 0.041142359 0.043085595 0.045347886 0.046599994 0.046981929 0.051653659 0.052928648 0.053012340 0.055149065 0.056250292 0.057262102 0.058957595 0.064167353 0.066086750 0.067307789 0.070188994 0.073928577 0.076061604 0.077354735 0.077778708 0.078538572 0.080783224 0.081073145 0.083796293 0.090727167 0.096430792 0.099693694 0.106322673 0.110053228 0.110968743 0.112158165 0.112561542 0.113685030 0.126408812 0.130104473 0.134097831 0.137169435 0.141104315 0.143542764 0.145851354 0.148603495 0.151611863 0.158252567 0.167414152 0.168623024 0.171059800 0.173067732 0.182370281 0.193753780 0.203728524 0.209466656 0.216450772 0.230059983 0.233912820 0.257617529 0.266229435 0.278785571 0.292219377 0.357315247 0.378388675 0.399525733 0.424888752 0.468601654 0.532755988 0.538006461 0.594135213 0.607571550 0.614135359 0.629025483 0.706202798 0.745379095 0.754173456 0.758379962 0.768356937 0.772817285 0.780145675 0.788958623 0.795888599 0.796537203 0.798193336 0.802323765 0.818898113 0.826810611 0.839533087 0.842895526 0.846103987 0.864807552 0.867741504 0.879190313 0.892498922 0.901999264 0.902788633 0.921664249 0.927887660 0.929149144 0.936270378 1.058648659 1.094058778 1.278634102</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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.48912698" y3="-2.19403543" z3="1.15510998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.81567496" y3="-1.99934471" z3="-0.01084622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.92890165" y3="-3.24075137" z3="1.26458713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27129902" y3="-1.20278" z3="1.96866641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.3506912" y3="-1.17540356" z3="1.7350395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.88710634" y3="-0.18771017" z3="1.75289364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11332764" y3="-1.49988449" z3="3.46188964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.54051914" y3="-2.48960312" z3="3.69730801">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.70604667" y3="-0.76691037" z3="4.03887081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66212056" y3="-1.46160169" z3="3.94873463">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-3.07679253" y3="-2.25675652" z3="3.44822143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08035583" y3="-1.49130916" z3="7.50651086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80960143" y3="-1.46530002" z3="8.33790403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78883713" y3="-0.78233264" z3="7.91208145">
                           <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="-0.06149062" y3="-0.86249147" z3="7.08319036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18338768" y3="-1.34484999" z3="9.19752632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06158433" y3="-2.41402463" z3="9.04557036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06293714" y3="-0.60556138" z3="9.69265665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.36278577" y3="-1.03601076" z3="10.66521847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80197172" y3="0.45078194" z3="9.89423575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25327457" y3="-0.66071238" z3="8.73603375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14366162" y3="-0.18610582" z3="9.18317736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51692834" y3="-1.70577529" z3="8.49135252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04350323" y3="-0.13790418" z3="7.78673548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27305993" y3="-2.5877938" z3="5.97082776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.70783164" y3="-2.08248407" z3="6.85543784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.69116128" y3="-0.91240908" z3="6.24374203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.12213618" y3="-0.12087736" z3="5.74076726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.44213155" y3="3.13423587" z3="9.23120244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80466902" y3="2.78255882" z3="10.06171498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2674602" y3="3.72268754" z3="9.66692519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.83506099" y3="3.81509966" z3="8.60814014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.97429706" y3="1.96098329" z3="8.41343689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59776365" y3="1.30723807" z3="9.04714647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.63241433" y3="2.33709385" z3="7.60816463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85032877" y3="1.1146457" z3="7.80098316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.22287203" y3="0.71041629" z3="8.6128467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.21590134" y3="1.74479863" z3="7.15329019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.43986913" y3="-0.02822484" z3="7.00195904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99491973" y3="-0.9911015" z3="7.61539104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.88205885" y3="0.306256" z3="6.03562605">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.5879,-2.2125,1.0475;-3.4891,-2.194,1.1551;-4.8157,-1.9993,-.0108;-4.9289,-3.2408,1.2646;-5.2713,-1.2028,1.9687;-6.3507,-1.1754,1.735;-4.8871,-.1877,1.7529;-5.1133,-1.4999,3.4619;-5.5405,-2.4896,3.6973;-5.706,-.7669,4.0389;-3.6621,-1.4616,3.9487;-3.1766,-.5075,3.6778;-3.0768,-2.2568,3.4482;-3.5097,-1.6923,5.4277;-2.0804,-1.4913,7.5065;-1.8731,-2.5657,7.3457;-2.8096,-1.4653,8.3379;-.7888,-.7823,7.9121;-.9848,.299,8.0448;-.0615,-.8625,7.0832;-.1834,-1.3448,9.1975;.0616,-2.414,9.0456;-.9528,-1.3185,9.9916;1.0629,-.6056,9.6927;1.3628,-1.036,10.6652;.802,.4508,9.8942;2.2533,-.6607,8.736;3.1437,-.1861,9.1832;2.5169,-1.7058,8.4914;2.0435,-.1379,7.7867;-4.2731,-2.5878,5.9708;-4.7078,-2.0825,6.8554;-2.6912,-.9124,6.2437;-2.1221,-.1209,5.7408;-4.4421,3.1342,9.2312;-3.8047,2.7826,10.0617;-5.2675,3.7227,9.6669;-3.8351,3.8151,8.6081;-4.9743,1.961,8.4134;-5.5978,1.3072,9.0471;-5.6324,2.3371,7.6082;-3.8503,1.1146,7.801;-3.2229,.7104,8.6128;-3.2159,1.7448,7.1533;-4.4399,-.0282,7.002;-4.9949,-.9911,7.6154;-4.8821,.3063,6.0356;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263361402163</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000173863068 0.000044888513 0.029487223421 0.008408437170</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002588243759 0.001725495839</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.112325040 0.000065010 0.000102698 0.000132853 0.000199281 0.000327207 0.000440790 0.000823714 0.000948578 0.001083619 0.001279419 0.001869368 0.002242319 0.002712852 0.003157054 0.003692651 0.004089859 0.005338920 0.005654994 0.007833650 0.010050422 0.011518598 0.013416711 0.015418000 0.015832162 0.018342931 0.020708055 0.024987948 0.025766210 0.028964296 0.029986939 0.032649959 0.033254126 0.034633165 0.035291598 0.039241599 0.041142438 0.043085562 0.045348757 0.046600133 0.046981887 0.051653690 0.052928511 0.053012225 0.055148860 0.056250204 0.057262044 0.058957257 0.064167153 0.066085595 0.067307749 0.070189215 0.073929158 0.076061590 0.077354793 0.077778643 0.078538587 0.080783202 0.081073034 0.083796172 0.090727759 0.096430780 0.099693712 0.106322952 0.110053246 0.110968759 0.112158265 0.112561271 0.113685000 0.126409797 0.130104497 0.134097757 0.137169071 0.141104310 0.143542785 0.145851419 0.148603438 0.151612328 0.158252184 0.167414120 0.168623075 0.171059838 0.173067584 0.182370704 0.193753799 0.203728358 0.209466851 0.216449623 0.230060126 0.233912728 0.257618333 0.266229526 0.278785793 0.292219135 0.357315328 0.378388641 0.399525732 0.424888843 0.468601628 0.532756083 0.538006667 0.594135497 0.607571553 0.614135572 0.629025695 0.706203103 0.745379085 0.754173431 0.758379881 0.768356956 0.772817306 0.780145855 0.788958743 0.795888550 0.796537285 0.798193821 0.802323777 0.818898108 0.826811018 0.839533579 0.842895937 0.846103925 0.864807615 0.867741489 0.879190171 0.892499195 0.901999372 0.902789037 0.921664160 0.927887435 0.929149635 0.936270455 1.058650295 1.094061608 1.278635581</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="-4.60827626" y3="-2.21045272" z3="1.0467703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.50881655" y3="-2.20262872" z3="1.14909915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.83911004" y3="-1.99514114" z3="-0.01047055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.95838887" y3="-3.23542275" z3="1.26562789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27738217" y3="-1.19421215" z3="1.97124748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.35769941" y3="-1.15686156" z3="1.74324381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.88479197" y3="-0.18272469" z3="1.75332077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.1146987" y3="-1.4924847" z3="3.46364618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.54895659" y3="-2.47874742" z3="3.70121154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69879784" y3="-0.7544931" z3="4.04319338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.6607184" y3="-1.46598636" z3="3.9439075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16883525" y3="-0.51576747" z3="3.67096799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.08447728" y3="-2.26619986" z3="3.44073902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50474633" y3="-1.6981334" z3="5.4223099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07350692" y3="-1.49752808" z3="7.50000436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86059548" y3="-2.57040343" z3="7.33700543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80463861" y3="-1.47703397" z3="8.32983627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78629509" y3="-0.78336454" z3="7.91058671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98643619" y3="0.29746475" z3="8.04050879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05440302" y3="-0.86244567" z3="7.08560457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.1858667" y3="-1.34143741" z3="9.20032428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06437103" y3="-2.40981371" z3="9.05159272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.96015962" y3="-1.31697613" z3="9.9897017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.05431748" y3="-0.59612238" z3="9.70196329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.34947956" y3="-1.02321977" z3="10.6773504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78784166" y3="0.45953973" z3="9.89958791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2511376" y3="-0.64849451" z3="8.75342964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.13648898" y3="-0.16873152" z3="9.20517052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52095044" y3="-1.69298221" z3="8.51332342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04530321" y3="-0.12919502" z3="7.80144125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26723203" y3="-2.59405143" z3="5.96574962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.70202467" y3="-2.08879815" z3="6.85073587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.68548009" y3="-0.91849297" z3="6.23793716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.11669339" y3="-0.12704245" z3="5.73451016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.43466229" y3="3.12854941" z3="9.22640623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.79910911" y3="2.77634399" z3="10.05819766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25973503" y3="3.71871012" z3="9.66041002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.8253835" y3="3.80795786" z3="8.60387286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96735537" y3="1.95564175" z3="8.40840091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59304721" y3="1.30328259" z3="9.04138805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.62343961" y3="2.33236608" z3="7.60170997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84346984" y3="1.10735764" z3="7.7984504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21858234" y3="0.70182521" z3="8.61165584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.20656212" y3="1.73660413" z3="7.1522879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.43294356" y3="-0.03451029" z3="6.99804154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9885379" y3="-0.99784561" z3="7.61082001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.87551865" y3="0.30143935" z3="6.03253203">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6083,-2.2105,1.0468;-3.5088,-2.2026,1.1491;-4.8391,-1.9951,-.0105;-4.9584,-3.2354,1.2656;-5.2774,-1.1942,1.9712;-6.3577,-1.1569,1.7432;-4.8848,-.1827,1.7533;-5.1147,-1.4925,3.4636;-5.549,-2.4787,3.7012;-5.6988,-.7545,4.0432;-3.6607,-1.466,3.9439;-3.1688,-.5158,3.671;-3.0845,-2.2662,3.4407;-3.5047,-1.6981,5.4223;-2.0735,-1.4975,7.5;-1.8606,-2.5704,7.337;-2.8046,-1.477,8.3298;-.7863,-.7834,7.9106;-.9864,.2975,8.0405;-.0544,-.8624,7.0856;-.1859,-1.3414,9.2003;.0644,-2.4098,9.0516;-.9602,-1.317,9.9897;1.0543,-.5961,9.702;1.3495,-1.0232,10.6774;.7878,.4595,9.8996;2.2511,-.6485,8.7534;3.1365,-.1687,9.2052;2.521,-1.693,8.5133;2.0453,-.1292,7.8014;-4.2672,-2.5941,5.9657;-4.702,-2.0888,6.8507;-2.6855,-.9185,6.2379;-2.1167,-.127,5.7345;-4.4347,3.1285,9.2264;-3.7991,2.7763,10.0582;-5.2597,3.7187,9.6604;-3.8254,3.808,8.6039;-4.9674,1.9556,8.4084;-5.593,1.3033,9.0414;-5.6234,2.3324,7.6017;-3.8435,1.1074,7.7985;-3.2186,.7018,8.6117;-3.2066,1.7366,7.1523;-4.4329,-.0345,6.998;-4.9885,-.9978,7.6108;-4.8755,.3014,6.0325;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263366113379</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000266477212 0.000055686326 0.023617637147 0.008451854466</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001688699746 0.001125799831</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.112325031 0.000075036 0.000098714 0.000122259 0.000210355 0.000326895 0.000440782 0.000823505 0.000949314 0.001083591 0.001280842 0.001869244 0.002242379 0.002713281 0.003157198 0.003692548 0.004089864 0.005338906 0.005654874 0.007833746 0.010050291 0.011518627 0.013416661 0.015417817 0.015832178 0.018343137 0.020707798 0.024987833 0.025766425 0.028964481 0.029986894 0.032649894 0.033254093 0.034633659 0.035291571 0.039241621 0.041142442 0.043085530 0.045349005 0.046600072 0.046981801 0.051653718 0.052928583 0.053011975 0.055148833 0.056250570 0.057261971 0.058956893 0.064167726 0.066084519 0.067307767 0.070188909 0.073928927 0.076061414 0.077354722 0.077778619 0.078538579 0.080783241 0.081072982 0.083796205 0.090727848 0.096430754 0.099693702 0.106323115 0.110053285 0.110968863 0.112158263 0.112560963 0.113685013 0.126410140 0.130104758 0.134097714 0.137168798 0.141104276 0.143542803 0.145851375 0.148603527 0.151612287 0.158251904 0.167414075 0.168622898 0.171059928 0.173067363 0.182371028 0.193753831 0.203728205 0.209466926 0.216451160 0.230059489 0.233912908 0.257618190 0.266229438 0.278786183 0.292218833 0.357315473 0.378388622 0.399525716 0.424888895 0.468601615 0.532756364 0.538006770 0.594135663 0.607571567 0.614135611 0.629025748 0.706203190 0.745379176 0.754173623 0.758380005 0.768357004 0.772817342 0.780145895 0.788958799 0.795889104 0.796537290 0.798193931 0.802323767 0.818898385 0.826811055 0.839533793 0.842895518 0.846106162 0.864807684 0.867742428 0.879190223 0.892499230 0.901999458 0.902789150 0.921664558 0.927887139 0.929149852 0.936270644 1.058650195 1.094064173 1.278635784</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="-4.62452932" y3="-2.20666319" z3="1.04384174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.52496412" y3="-2.20443364" z3="1.14283638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.85768668" y3="-1.98757832" z3="-0.01212961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.97867463" y3="-3.23029485" z3="1.26145581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28581677" y3="-1.18975656" z3="1.97261751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36667209" y3="-1.14766127" z3="1.7489035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.89032458" y3="-0.17958532" z3="1.75487918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11834229" y3="-1.49148746" z3="3.46386326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.55375862" y3="-2.4770173" z3="3.70122105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69873344" y3="-0.75349967" z3="4.04659357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66299036" y3="-1.46916543" z3="3.93927429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17004301" y3="-0.51982305" z3="3.66584708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.09028825" y3="-2.26972365" z3="3.43331329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50292837" y3="-1.70362846" z3="5.41703293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06796802" y3="-1.50538961" z3="7.4929366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.85008504" y3="-2.57702539" z3="7.3279323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80077831" y3="-1.48983077" z3="8.32142679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78474337" y3="-0.78654615" z3="7.90786865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98848833" y3="0.29413449" z3="8.03338569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04826531" y3="-0.86608745" z3="7.0869496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18983049" y3="-1.33864782" z3="9.20288307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06722368" y3="-2.40608507" z3="9.05845778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.96966592" y3="-1.31642328" z3="9.98696564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04260251" y3="-0.5851118" z3="9.71140872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.33322889" y3="-1.00792238" z3="10.69011995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76853833" y3="0.46960023" z3="9.90433478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24651748" y3="-0.63305198" z3="8.7715485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12552581" y3="-0.14601995" z3="9.22800948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5248489" y3="-1.67667022" z3="8.53694106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04404719" y3="-0.1183008" z3="7.81627927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.265555" y3="-2.59880555" z3="5.96150861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69913409" y3="-2.09233239" z3="6.84694035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.68047358" y3="-0.92585669" z3="6.23134573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.11150586" y3="-0.134947" z3="5.72729545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.42067756" y3="3.12286112" z3="9.22440907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78805915" y3="2.76800263" z3="10.0573099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24453105" y3="3.71574984" z3="9.65698033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.80773473" y3="3.8003623" z3="8.6033953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95589604" y3="1.95222751" z3="8.40483121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58504144" y3="1.3017304" z3="9.03631677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.60910772" y3="2.3316136" z3="7.59705483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83378526" y3="1.10038165" z3="7.79658992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21179429" y3="0.69229731" z3="8.61072018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.19362699" y3="1.72779155" z3="7.15185151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42602439" y3="-0.03912883" z3="6.99492459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98314996" y3="-1.00200065" z3="7.60677434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86834243" y3="0.29908663" z3="6.0301059">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6245,-2.2067,1.0438;-3.525,-2.2044,1.1428;-4.8577,-1.9876,-.0121;-4.9787,-3.2303,1.2615;-5.2858,-1.1898,1.9726;-6.3667,-1.1477,1.7489;-4.8903,-.1796,1.7549;-5.1183,-1.4915,3.4639;-5.5538,-2.477,3.7012;-5.6987,-.7535,4.0466;-3.663,-1.4692,3.9393;-3.17,-.5198,3.6658;-3.0903,-2.2697,3.4333;-3.5029,-1.7036,5.417;-2.068,-1.5054,7.4929;-1.8501,-2.577,7.3279;-2.8008,-1.4898,8.3214;-.7847,-.7865,7.9079;-.9885,.2941,8.0334;-.0483,-.8661,7.0869;-.1898,-1.3386,9.2029;.0672,-2.4061,9.0585;-.9697,-1.3164,9.987;1.0426,-.5851,9.7114;1.3332,-1.0079,10.6901;.7685,.4696,9.9043;2.2465,-.6331,8.7715;3.1255,-.146,9.228;2.5248,-1.6767,8.5369;2.044,-.1183,7.8163;-4.2656,-2.5988,5.9615;-4.6991,-2.0923,6.8469;-2.6805,-.9259,6.2313;-2.1115,-.1349,5.7273;-4.4207,3.1229,9.2244;-3.7881,2.768,10.0573;-5.2445,3.7157,9.657;-3.8077,3.8004,8.6034;-4.9559,1.9522,8.4048;-5.585,1.3017,9.0363;-5.6091,2.3316,7.5971;-3.8338,1.1004,7.7966;-3.2118,.6923,8.6107;-3.1936,1.7278,7.1519;-4.426,-.0391,6.9949;-4.9831,-1.002,7.6068;-4.8683,.2991,6.0301;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263367303225</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000328569495 0.000065534934 0.031368444634 0.008370700182</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">-0.112325113 0.000021566 0.000114738 0.000146299 0.000225636 0.000329814 0.000440772 0.000826104 0.000951792 0.001083675 0.001283123 0.001869453 0.002242297 0.002714159 0.003157085 0.003692558 0.004089897 0.005339098 0.005654831 0.007833647 0.010050227 0.011518572 0.013416780 0.015417639 0.015832308 0.018343087 0.020707594 0.024987977 0.025766181 0.028964544 0.029986834 0.032649966 0.033253989 0.034633806 0.035291543 0.039241647 0.041142509 0.043085634 0.045349212 0.046600022 0.046981769 0.051653687 0.052928364 0.053011964 0.055148995 0.056251071 0.057262000 0.058957650 0.064169198 0.066083806 0.067307878 0.070189491 0.073928990 0.076061289 0.077354732 0.077778492 0.078538570 0.080783470 0.081073507 0.083796259 0.090727987 0.096430749 0.099693781 0.106323270 0.110053330 0.110968971 0.112158273 0.112560969 0.113684945 0.126410302 0.130104999 0.134097643 0.137168708 0.141104325 0.143542735 0.145851377 0.148604078 0.151612244 0.158252046 0.167414155 0.168622774 0.171060079 0.173067150 0.182371464 0.193756020 0.203727991 0.209466960 0.216455576 0.230069163 0.233914224 0.257618387 0.266229291 0.278786296 0.292220355 0.357316055 0.378388656 0.399525716 0.424889251 0.468601669 0.532756340 0.538006858 0.594137166 0.607571643 0.614135949 0.629026310 0.706205524 0.745379197 0.754174518 0.758379943 0.768356976 0.772817406 0.780146343 0.788958979 0.795890029 0.796537405 0.798195480 0.802323786 0.818899288 0.826811077 0.839533882 0.842895835 0.846109782 0.864807721 0.867744740 0.879190089 0.892499466 0.901999680 0.902789120 0.921664387 0.927887198 0.929150073 0.936270627 1.058651644 1.094065794 1.278641477</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="-4.63929345" y3="-2.21778553" z3="1.04611786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.53886525" y3="-2.23261855" z3="1.14194707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.87157152" y3="-2.00251621" z3="-0.01069433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.01004307" y3="-3.2345585" z3="1.27146589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28190903" y3="-1.18305117" z3="1.97004001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36312521" y3="-1.12509046" z3="1.74877217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87000821" y3="-0.18031496" z3="1.74483664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11626944" y3="-1.47712362" z3="3.46278761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.56571076" y3="-2.45542077" z3="3.70702047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.68524203" y3="-0.72650066" z3="4.04195876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.65890898" y3="-1.47231307" z3="3.93552435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.15385139" y3="-0.52977234" z3="3.65915954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.09809438" y3="-2.28264574" z3="3.43028512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49997826" y3="-1.70580743" z3="5.41338054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06575631" y3="-1.50876221" z3="7.48989503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84488588" y3="-2.57953469" z3="7.32329206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79991693" y3="-1.49648466" z3="8.31722855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78490101" y3="-0.78765678" z3="7.90821115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9913306" y3="0.29195672" z3="8.03659069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04730437" y3="-0.86278585" z3="7.08811464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19013014" y3="-1.34192399" z3="9.2018877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.07306189" y3="-2.40708097" z3="9.05334685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.97172647" y3="-1.32772062" z3="9.98415619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03674483" y3="-0.58351211" z3="9.71645613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.32926009" y3="-1.01114926" z3="10.69200848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75568278" y3="0.46771806" z3="9.91656981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24141329" y3="-0.61617517" z3="8.77744311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.11702911" y3="-0.12726476" z3="9.23815338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52599804" y3="-1.65586294" z3="8.53467604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03654949" y3="-0.09507672" z3="7.82663423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26357007" y3="-2.60053335" z3="5.95714971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69777979" y3="-2.0938915" z3="6.84237181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.67800803" y3="-0.92843002" z3="6.22834378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.108083" y3="-0.13795423" z3="5.72464549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.41611301" y3="3.117843" z3="9.22690324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78542533" y3="2.76059815" z3="10.06025375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23964408" y3="3.7113844" z3="9.65910123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.80107226" y3="3.7953108" z3="8.60795684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95191427" y3="1.94943232" z3="8.40460586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58305258" y3="1.29895003" z3="9.03408503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.60323978" y3="2.33115519" z3="7.59640898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83016318" y3="1.09685285" z3="7.79684653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21002484" y3="0.68678042" z3="8.61135803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.18820112" y3="1.72424776" z3="7.15391522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42265224" y3="-0.04081274" z3="6.99284694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98129388" y3="-1.00415928" z3="7.60290864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86416338" y3="0.29939843" z3="6.02838501">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6393,-2.2178,1.0461;-3.5389,-2.2326,1.1419;-4.8716,-2.0025,-.0107;-5.01,-3.2346,1.2715;-5.2819,-1.1831,1.97;-6.3631,-1.1251,1.7488;-4.87,-.1803,1.7448;-5.1163,-1.4771,3.4628;-5.5657,-2.4554,3.707;-5.6852,-.7265,4.042;-3.6589,-1.4723,3.9355;-3.1539,-.5298,3.6592;-3.0981,-2.2826,3.4303;-3.5,-1.7058,5.4134;-2.0658,-1.5088,7.4899;-1.8449,-2.5795,7.3233;-2.7999,-1.4965,8.3172;-.7849,-.7877,7.9082;-.9913,.292,8.0366;-.0473,-.8628,7.0881;-.1901,-1.3419,9.2019;.0731,-2.4071,9.0533;-.9717,-1.3277,9.9842;1.0367,-.5835,9.7165;1.3293,-1.0111,10.692;.7557,.4677,9.9166;2.2414,-.6162,8.7774;3.117,-.1273,9.2382;2.526,-1.6559,8.5347;2.0365,-.0951,7.8266;-4.2636,-2.6005,5.9571;-4.6978,-2.0939,6.8424;-2.678,-.9284,6.2283;-2.1081,-.138,5.7246;-4.4161,3.1178,9.2269;-3.7854,2.7606,10.0603;-5.2396,3.7114,9.6591;-3.8011,3.7953,8.608;-4.9519,1.9494,8.4046;-5.5831,1.299,9.0341;-5.6032,2.3312,7.5964;-3.8302,1.0969,7.7968;-3.21,.6868,8.6114;-3.1882,1.7242,7.1539;-4.4227,-.0408,6.9928;-4.9813,-1.0042,7.6029;-4.8642,.2994,6.0284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263364103596</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001025313863 0.000220804740 0.026857610698 0.008388247450</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">-0.112325182 -0.000037940 0.000122605 0.000143707 0.000284265 0.000364889 0.000440758 0.000841546 0.000955077 0.001084129 0.001291193 0.001869649 0.002242657 0.002716727 0.003157093 0.003692531 0.004089954 0.005339254 0.005654850 0.007833624 0.010050184 0.011518788 0.013418130 0.015417578 0.015832637 0.018343092 0.020707525 0.024988323 0.025766143 0.028964544 0.029987099 0.032650623 0.033253959 0.034633760 0.035291572 0.039241864 0.041143578 0.043086077 0.045349194 0.046600111 0.046981891 0.051653724 0.052931202 0.053013183 0.055151198 0.056256637 0.057261903 0.058967478 0.064179842 0.066084317 0.067309300 0.070205637 0.073929270 0.076061251 0.077355314 0.077778526 0.078538692 0.080784955 0.081077207 0.083797037 0.090727906 0.096431044 0.099694325 0.106323654 0.110053807 0.110970284 0.112162163 0.112562307 0.113685041 0.126410305 0.130107458 0.134098032 0.137169576 0.141105226 0.143545181 0.145857826 0.148605922 0.151612188 0.158252018 0.167414100 0.168624295 0.171060812 0.173067920 0.182373511 0.193766069 0.203728085 0.209467489 0.216550235 0.230128989 0.233935970 0.257626861 0.266229785 0.278786535 0.292238351 0.357326621 0.378389522 0.399525843 0.424889968 0.468601770 0.532756287 0.538006877 0.594143749 0.607571647 0.614136114 0.629030855 0.706210763 0.745379247 0.754182374 0.758380476 0.768357061 0.772819247 0.780149464 0.788959291 0.795902473 0.796537406 0.798201022 0.802324116 0.818904473 0.826811219 0.839544820 0.842900907 0.846166877 0.864813628 0.867787774 0.879198775 0.892500165 0.902001978 0.902802015 0.921664213 0.927891419 0.929156864 0.936271876 1.058651615 1.094065821 1.278644131</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="-4.64691965" y3="-2.22478048" z3="1.04507351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.54746261" y3="-2.23888523" z3="1.14006561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.88041623" y3="-2.01339594" z3="-0.01241326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.01642818" y3="-3.24002624" z3="1.27518401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28851324" y3="-1.18815682" z3="1.96512713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36904393" y3="-1.13183906" z3="1.74473417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.8783787" y3="-0.18677596" z3="1.73513805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.12051881" y3="-1.4771252" z3="3.45891549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.56673725" y3="-2.45496572" z3="3.70699529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69033445" y3="-0.72677076" z3="4.0357484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66421421" y3="-1.4677052" z3="3.93071078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16361384" y3="-0.52317946" z3="3.65572084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.10028681" y3="-2.27345294" z3="3.42397499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50265167" y3="-1.70436289" z3="5.40806773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0638133" y3="-1.5143664" z3="7.48219906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8404594" y3="-2.58396826" z3="7.31175109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79890055" y3="-1.50662163" z3="8.30875256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78508438" y3="-0.79201585" z3="7.90513303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9938646" y3="0.28697657" z3="8.03528254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04496918" y3="-0.8640436" z3="7.08679843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19277803" y3="-1.34783528" z3="9.19966405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.08026239" y3="-2.41021605" z3="9.04746211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.97904447" y3="-1.34374583" z3="9.97777132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0246874" y3="-0.58123793" z3="9.7251762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.31667391" y3="-1.01222786" z3="10.69982274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73213645" y3="0.46619413" z3="9.93068363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2344887" y3="-0.59621866" z3="8.79145976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10277289" y3="-0.10040715" z3="9.25936673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53177392" y3="-1.63176889" z3="8.54413687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02831453" y3="-0.07201939" z3="7.84220872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26721192" y3="-2.59815319" z3="5.95199239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69864001" y3="-2.0917168" z3="6.83858325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.67645542" y3="-0.93061574" z3="6.22270858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.10554919" y3="-0.14081973" z3="5.71905214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.39849847" y3="3.11472382" z3="9.23195077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.77037021" y3="2.75234507" z3="10.06505989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.21942848" y3="3.71152771" z3="9.66474523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.77935951" y3="3.79046159" z3="8.61512906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93944285" y3="1.950809" z3="8.40644836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57426285" y3="1.30190458" z3="9.03392238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.58824522" y3="2.33758708" z3="7.59858797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82114845" y3="1.09432397" z3="7.79770525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.20342195" y3="0.67986759" z3="8.61184507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.17597784" y3="1.72015485" z3="7.15643914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.41803691" y3="-0.03959943" z3="6.99160066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97866119" y3="-1.00250049" z3="7.60045113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85945026" y3="0.30398137" z3="6.02841901">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6469,-2.2248,1.0451;-3.5475,-2.2389,1.1401;-4.8804,-2.0134,-.0124;-5.0164,-3.24,1.2752;-5.2885,-1.1882,1.9651;-6.369,-1.1318,1.7447;-4.8784,-.1868,1.7351;-5.1205,-1.4771,3.4589;-5.5667,-2.455,3.707;-5.6903,-.7268,4.0357;-3.6642,-1.4677,3.9307;-3.1636,-.5232,3.6557;-3.1003,-2.2735,3.424;-3.5027,-1.7044,5.4081;-2.0638,-1.5144,7.4822;-1.8405,-2.584,7.3118;-2.7989,-1.5066,8.3088;-.7851,-.792,7.9051;-.9939,.287,8.0353;-.045,-.864,7.0868;-.1928,-1.3478,9.1997;.0803,-2.4102,9.0475;-.979,-1.3437,9.9778;1.0247,-.5812,9.7252;1.3167,-1.0122,10.6998;.7321,.4662,9.9307;2.2345,-.5962,8.7915;3.1028,-.1004,9.2594;2.5318,-1.6318,8.5441;2.0283,-.072,7.8422;-4.2672,-2.5982,5.952;-4.6986,-2.0917,6.8386;-2.6765,-.9306,6.2227;-2.1055,-.1408,5.7191;-4.3985,3.1147,9.232;-3.7704,2.7523,10.0651;-5.2194,3.7115,9.6647;-3.7794,3.7905,8.6151;-4.9394,1.9508,8.4064;-5.5743,1.3019,9.0339;-5.5882,2.3376,7.5986;-3.8211,1.0943,7.7977;-3.2034,.6799,8.6118;-3.176,1.7202,7.1564;-4.418,-.0396,6.9916;-4.9787,-1.0025,7.6005;-4.8595,.304,6.0284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263362035023</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000610839978 0.000166941269 0.027668318961 0.008432245458</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">-0.112325309 -0.000030645 0.000131316 0.000145256 0.000284374 0.000409252 0.000440925 0.000875449 0.000958473 0.001086056 0.001299481 0.001871829 0.002243944 0.002724387 0.003157162 0.003692518 0.004090198 0.005340655 0.005655235 0.007833714 0.010050183 0.011520196 0.013419094 0.015417685 0.015833166 0.018343114 0.020708041 0.024988795 0.025766161 0.028964589 0.029987240 0.032651452 0.033253969 0.034633767 0.035291525 0.039242489 0.041146446 0.043087658 0.045349473 0.046600597 0.046982298 0.051653915 0.052930899 0.053018056 0.055153839 0.056255672 0.057269286 0.058980876 0.064194603 0.066089490 0.067310501 0.070220616 0.073929829 0.076061450 0.077357465 0.077778320 0.078538582 0.080785175 0.081079324 0.083796835 0.090727862 0.096431351 0.099695313 0.106324329 0.110054228 0.110971390 0.112162841 0.112567028 0.113685041 0.126410181 0.130109619 0.134098480 0.137174111 0.141107333 0.143545333 0.145860133 0.148617785 0.151612513 0.158256706 0.167414558 0.168626615 0.171062025 0.173067636 0.182375220 0.193791570 0.203729078 0.209467345 0.216649512 0.230211984 0.233962352 0.257644673 0.266229687 0.278786741 0.292269560 0.357341024 0.378389665 0.399526042 0.424894329 0.468602526 0.532758870 0.538007783 0.594157161 0.607571982 0.614137453 0.629044295 0.706242234 0.745380645 0.754188511 0.758384220 0.768359121 0.772820188 0.780152565 0.788960444 0.795921819 0.796537416 0.798202336 0.802324288 0.818911188 0.826811392 0.839567893 0.842932730 0.846203582 0.864814868 0.867820802 0.879201553 0.892501763 0.902017525 0.902804742 0.921674088 0.927891130 0.929156962 0.936273138 1.058655298 1.094070205 1.278654995</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="-4.63530223" y3="-2.21631807" z3="1.04541477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.53563965" y3="-2.22471924" z3="1.1424272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.86804771" y3="-2.00130568" z3="-0.01146051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.99961661" y3="-3.2348963" z3="1.26984538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28451577" y3="-1.18720023" z3="1.9692132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36521319" y3="-1.13553331" z3="1.74698276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87911034" y3="-0.18239662" z3="1.74489537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11782995" y3="-1.48192207" z3="3.46191227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.56124776" y3="-2.46249852" z3="3.70513625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69123277" y3="-0.73574262" z3="4.04117404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66173381" y3="-1.46932908" z3="3.93568965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16240243" y3="-0.52378922" z3="3.66083542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.0955528" y3="-2.27468221" z3="3.42997232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50189857" y3="-1.70410846" z3="5.41339855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06622241" y3="-1.50863567" z3="7.48912119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84600986" y3="-2.57944467" z3="7.32208732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80000377" y3="-1.49620655" z3="8.31675011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78490674" y3="-0.78826206" z3="7.90724166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.99083924" y3="0.29161682" z3="8.03512219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04719531" y3="-0.86425524" z3="7.08717744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19057363" y3="-1.34231433" z3="9.20154973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.07269947" y3="-2.4076471" z3="9.05359255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.97251967" y3="-1.32762138" z3="9.98358597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03607839" y3="-0.58387532" z3="9.71638741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.32786788" y3="-1.01060179" z3="10.69295578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75481597" y3="0.46775518" z3="9.91510733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24157712" y3="-0.61799897" z3="8.7781655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.11662885" y3="-0.12807547" z3="9.23890746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52704822" y3="-1.65817859" z3="8.5374569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03711423" y3="-0.09857061" z3="7.82593788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26540834" y3="-2.59883211" z3="5.95730829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69859665" y3="-2.09250712" z3="6.84307064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.67871709" y3="-0.92760285" z3="6.22818107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.10887231" y3="-0.13710485" z3="5.72443015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.41382152" y3="3.11893304" z3="9.22779888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78286137" y3="2.76132839" z3="10.06077441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23685437" y3="3.7128367" z3="9.66049402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.79876892" y3="3.79615907" z3="8.60858488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95059444" y3="1.95081861" z3="8.40566695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58169209" y3="1.30054131" z3="9.03541601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.60217791" y3="2.33289449" z3="7.59785823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82951989" y3="1.09782383" z3="7.79720327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.20910624" y3="0.68739739" z3="8.61132183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.1876369" y3="1.72501919" z3="7.15399852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42290218" y3="-0.03959015" z3="6.9934921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98139137" y3="-1.00275054" z3="7.60390127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86477838" y3="0.30073028" z3="6.02926824">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6353,-2.2163,1.0454;-3.5356,-2.2247,1.1424;-4.868,-2.0013,-.0115;-4.9996,-3.2349,1.2698;-5.2845,-1.1872,1.9692;-6.3652,-1.1355,1.747;-4.8791,-.1824,1.7449;-5.1178,-1.4819,3.4619;-5.5612,-2.4625,3.7051;-5.6912,-.7357,4.0412;-3.6617,-1.4693,3.9357;-3.1624,-.5238,3.6608;-3.0956,-2.2747,3.43;-3.5019,-1.7041,5.4134;-2.0662,-1.5086,7.4891;-1.846,-2.5794,7.3221;-2.8,-1.4962,8.3168;-.7849,-.7883,7.9072;-.9908,.2916,8.0351;-.0472,-.8643,7.0872;-.1906,-1.3423,9.2015;.0727,-2.4076,9.0536;-.9725,-1.3276,9.9836;1.0361,-.5839,9.7164;1.3279,-1.0106,10.693;.7548,.4678,9.9151;2.2416,-.618,8.7782;3.1166,-.1281,9.2389;2.527,-1.6582,8.5375;2.0371,-.0986,7.8259;-4.2654,-2.5988,5.9573;-4.6986,-2.0925,6.8431;-2.6787,-.9276,6.2282;-2.1089,-.1371,5.7244;-4.4138,3.1189,9.2278;-3.7829,2.7613,10.0608;-5.2369,3.7128,9.6605;-3.7988,3.7962,8.6086;-4.9506,1.9508,8.4057;-5.5817,1.3005,9.0354;-5.6022,2.3329,7.5979;-3.8295,1.0978,7.7972;-3.2091,.6874,8.6113;-3.1876,1.725,7.154;-4.4229,-.0396,6.9935;-4.9814,-1.0028,7.6039;-4.8648,.3007,6.0293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263367231820</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000182317235 0.000039402713 0.020195937352 0.005949607875</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002468225233 0.001645483489</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.112325250 0.000046694 0.000101415 0.000133653 0.000171416 0.000355250 0.000440772 0.000874227 0.000953335 0.001084608 0.001304366 0.001873821 0.002246640 0.002734547 0.003156713 0.003693570 0.004090779 0.005342599 0.005655714 0.007833747 0.010050390 0.011521355 0.013422720 0.015417700 0.015834032 0.018343053 0.020710001 0.024989609 0.025766426 0.028964599 0.029987522 0.032653199 0.033254102 0.034633711 0.035291585 0.039243237 0.041150760 0.043090312 0.045349747 0.046601066 0.046982787 0.051654066 0.052933040 0.053022322 0.055158178 0.056262391 0.057271642 0.059006538 0.064208276 0.066094143 0.067310640 0.070246221 0.073929485 0.076061425 0.077359276 0.077779317 0.078538562 0.080784439 0.081079095 0.083795853 0.090728228 0.096432510 0.099697986 0.106324569 0.110054683 0.110972712 0.112164314 0.112571170 0.113685040 0.126410379 0.130112662 0.134100193 0.137180513 0.141109488 0.143546251 0.145866646 0.148627752 0.151612873 0.158260273 0.167414786 0.168629478 0.171062930 0.173067314 0.182380125 0.193807570 0.203729959 0.209467775 0.216836111 0.230252567 0.233999487 0.257673193 0.266239067 0.278792650 0.292300365 0.357352296 0.378393387 0.399526039 0.424896164 0.468602813 0.532759773 0.538008324 0.594174709 0.607572047 0.614138464 0.629059690 0.706268669 0.745381461 0.754193861 0.758386130 0.768359499 0.772820582 0.780153970 0.788961475 0.795944660 0.796537441 0.798205102 0.802324407 0.818917154 0.826811475 0.839586189 0.842970883 0.846241255 0.864816702 0.867851372 0.879201416 0.892503463 0.902018826 0.902813413 0.921675942 0.927891828 0.929156651 0.936273307 1.058657761 1.094079573 1.278660267</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="-4.62233955" y3="-2.21338142" z3="1.04481936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.52263711" y3="-2.21366484" z3="1.1442096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.85426329" y3="-1.9974766" z3="-0.01206664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.97942067" y3="-3.23543555" z3="1.26578597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28165653" y3="-1.19128455" z3="1.96975217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36228681" y3="-1.14675499" z3="1.74480076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.8827605" y3="-0.18287687" z3="1.7491757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11696823" y3="-1.48856726" z3="3.46214622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.55534307" y3="-2.47240025" z3="3.70202972">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.6961468" y3="-0.74703751" z3="4.04196598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8025081" y3="-1.48809171" z3="8.32229261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78603633" y3="-0.78629368" z3="7.90834785">
                           <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="-0.05089794" y3="-0.86365779" z3="7.08613934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.1891066" y3="-1.34197583" z3="9.20064392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06885343" y3="-2.4085641" z3="9.05228864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04311205" y3="-0.58868593" z3="9.70999374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.33603451" y3="-1.01521732" z3="10.68622147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76797719" y3="0.46474874" z3="9.90785347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24536029" y3="-0.6306688" z3="8.76774202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12444704" y3="-0.1442089" z3="9.22454996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52467217" y3="-1.67279142" z3="8.52812324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04044167" y3="-0.1120775" z3="7.81523074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26749696" y3="-2.59633156" z3="5.96131485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.70099214" y3="-2.09013695" z3="6.84676218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.68226446" y3="-0.92375678" z3="6.23219009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.11269915" y3="-0.13310962" z3="5.7283746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.42098436" y3="3.12331139" z3="9.22829451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78747876" y3="2.76769562" z3="10.06021418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24451191" y3="3.71557748" z3="9.66232261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.80877813" y3="3.80160994" z3="8.60741978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95677261" y3="1.95343191" z3="8.40798161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5852044" y3="1.30218371" z3="9.03940203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.61081564" y3="2.33353374" z3="7.60120938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83504333" y3="1.10241128" z3="7.79790546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21214456" y3="0.69394588" z3="8.6111436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.19567449" y3="1.73050258" z3="7.15305128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42744322" y3="-0.03675609" z3="6.99584082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98479664" y3="-0.99977199" z3="7.60739111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86973738" y3="0.30175365" z3="6.03108802">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6223,-2.2134,1.0448;-3.5226,-2.2137,1.1442;-4.8543,-1.9975,-.0121;-4.9794,-3.2354,1.2658;-5.2817,-1.1913,1.9698;-6.3623,-1.1468,1.7448;-4.8828,-.1829,1.7492;-5.117,-1.4886,3.4621;-5.5553,-2.4724,3.702;-5.6961,-.747,4.042;-3.6619,-1.4684,3.9392;-3.1666,-.5203,3.6653;-3.0904,-2.2711,3.4348;-3.5041,-1.7016,5.4173;-2.0699,-1.504,7.4936;-1.8529,-2.5757,7.3283;-2.8025,-1.4881,8.3223;-.786,-.7863,7.9083;-.9894,.294,8.037;-.0509,-.8637,7.0861;-.1891,-1.342,9.2006;.0689,-2.4086,9.0523;-.968,-1.3234,9.9857;1.0431,-.5887,9.71;1.336,-1.0152,10.6862;.768,.4647,9.9079;2.2454,-.6307,8.7677;3.1244,-.1442,9.2245;2.5247,-1.6728,8.5281;2.0404,-.1121,7.8152;-4.2675,-2.5963,5.9613;-4.701,-2.0901,6.8468;-2.6823,-.9238,6.2322;-2.1127,-.1331,5.7284;-4.421,3.1233,9.2283;-3.7875,2.7677,10.0602;-5.2445,3.7156,9.6623;-3.8088,3.8016,8.6074;-4.9568,1.9534,8.408;-5.5852,1.3022,9.0394;-5.6108,2.3335,7.6012;-3.835,1.1024,7.7979;-3.2121,.6939,8.6111;-3.1957,1.7305,7.1531;-4.4274,-.0368,6.9958;-4.9848,-.9998,7.6074;-4.8697,.3018,6.0311;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263367592005</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000156787555 0.000038596164 0.030712635609 0.008451028787</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002870125752 0.001913417168</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.112325308 -0.000005333 0.000064413 0.000156221 0.000219638 0.000345901 0.000435852 0.000865312 0.000953179 0.001083520 0.001299653 0.001871834 0.002246631 0.002732405 0.003155222 0.003691188 0.004090398 0.005340455 0.005655979 0.007833836 0.010049633 0.011520453 0.013423144 0.015417081 0.015833794 0.018343212 0.020710065 0.024989428 0.025766639 0.028964553 0.029987570 0.032653472 0.033254033 0.034633556 0.035291606 0.039243108 0.041150067 0.043089424 0.045349674 0.046601095 0.046982785 0.051654039 0.052932909 0.053021413 0.055158523 0.056263157 0.057267378 0.059005644 0.064209399 0.066093946 0.067310808 0.070247113 0.073930252 0.076061620 0.077358516 0.077778350 0.078538672 0.080784839 0.081080391 0.083796204 0.090728328 0.096432214 0.099697389 0.106324572 0.110054744 0.110972919 0.112164456 0.112570657 0.113684740 0.126410882 0.130113313 0.134100088 0.137179571 0.141109468 0.143544163 0.145866623 0.148624695 0.151612697 0.158258665 0.167414346 0.168629580 0.171062990 0.173066825 0.182379538 0.193806578 0.203728120 0.209467897 0.216835214 0.230257902 0.234000297 0.257670640 0.266238460 0.278792520 0.292300893 0.357352437 0.378392703 0.399526101 0.424895602 0.468602316 0.532759685 0.538007686 0.594173570 0.607572015 0.614137668 0.629058601 0.706266021 0.745380933 0.754193836 0.758381662 0.768359609 0.772820113 0.780154200 0.788961115 0.795943860 0.796537459 0.798204880 0.802324122 0.818917238 0.826811602 0.839586106 0.842962400 0.846239923 0.864815551 0.867854251 0.879188707 0.892503221 0.902014732 0.902810642 0.921674552 0.927886879 0.929156262 0.936274162 1.058655261 1.094079372 1.278657846</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="-4.62665932" y3="-2.22698049" z3="1.05149256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.52748488" y3="-2.24437748" z3="1.15296176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.85324118" y3="-2.01749854" z3="-0.00772753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.00108189" y3="-3.2409343" z3="1.28176743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27040752" y3="-1.18538465" z3="1.96552803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.34991481" y3="-1.12641676" z3="1.7392373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.85570198" y3="-0.18539214" z3="1.73536712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11109798" y3="-1.47086224" z3="3.46090102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.56144108" y3="-2.4471187" z3="3.70919732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.681855" y3="-0.71700071" z3="4.0328259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.65669168" y3="-1.46406151" z3="3.93942221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.15241514" y3="-0.52133889" z3="3.66446737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.0925123" y3="-2.272789" z3="3.43724234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50134787" y3="-1.69793784" z3="5.41774099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06967556" y3="-1.50062722" z3="7.49625089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.85387036" y3="-2.57260651" z3="7.33116714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80157493" y3="-1.48376021" z3="8.32543179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78479059" y3="-0.7839781" z3="7.90949989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98776924" y3="0.29637346" z3="8.03952334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05115447" y3="-0.8609211" z3="7.08581067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18534926" y3="-1.34110818" z3="9.20026798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06911266" y3="-2.40859906" z3="9.05154576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.9615051" y3="-1.31984895" z3="9.98796782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.05081479" y3="-0.59160263" z3="9.7051033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.34514735" y3="-1.01797044" z3="10.68138105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77968344" y3="0.46317457" z3="9.9022669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25025511" y3="-0.63923719" z3="8.75936576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.13234482" y3="-0.15576277" z3="9.21338449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52539503" y3="-1.6827936" z3="8.52010718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04464657" y3="-0.12077437" z3="7.80651175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26448613" y3="-2.59439763" z3="5.95935043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6989854" y3="-2.09059647" z3="6.84546153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.68161485" y3="-0.92012707" z3="6.23487474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.11250954" y3="-0.1281426" z3="5.73259292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.43721792" y3="3.12186619" z3="9.23022838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80234228" y3="2.76965108" z3="10.06249639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26401803" y3="3.70987246" z3="9.66373538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.82830412" y3="3.80322136" z3="8.60948799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96666912" y3="1.94924582" z3="8.40993541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59233711" y3="1.29506344" z3="9.04104181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.6220901" y3="2.32598746" z3="7.60272968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84087717" y3="1.10324498" z3="7.80036355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21683033" y3="0.69659992" z3="8.61364435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.20362229" y3="1.73411959" z3="7.15614412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4291612" y3="-0.03714781" z3="6.99720747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98483729" y3="-1.00192795" z3="7.60764934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.8714388" y3="0.30094007" z3="6.03239881">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6267,-2.227,1.0515;-3.5275,-2.2444,1.153;-4.8532,-2.0175,-.0077;-5.0011,-3.2409,1.2818;-5.2704,-1.1854,1.9655;-6.3499,-1.1264,1.7392;-4.8557,-.1854,1.7354;-5.1111,-1.4709,3.4609;-5.5614,-2.4471,3.7092;-5.6819,-.717,4.0328;-3.6567,-1.4641,3.9394;-3.1524,-.5213,3.6645;-3.0925,-2.2728,3.4372;-3.5013,-1.6979,5.4177;-2.0697,-1.5006,7.4963;-1.8539,-2.5726,7.3312;-2.8016,-1.4838,8.3254;-.7848,-.784,7.9095;-.9878,.2964,8.0395;-.0512,-.8609,7.0858;-.1853,-1.3411,9.2003;.0691,-2.4086,9.0515;-.9615,-1.3198,9.988;1.0508,-.5916,9.7051;1.3451,-1.018,10.6814;.7797,.4632,9.9023;2.2503,-.6392,8.7594;3.1323,-.1558,9.2134;2.5254,-1.6828,8.5201;2.0446,-.1208,7.8065;-4.2645,-2.5944,5.9594;-4.699,-2.0906,6.8455;-2.6816,-.9201,6.2349;-2.1125,-.1281,5.7326;-4.4372,3.1219,9.2302;-3.8023,2.7697,10.0625;-5.264,3.7099,9.6637;-3.8283,3.8032,8.6095;-4.9667,1.9492,8.4099;-5.5923,1.2951,9.041;-5.6221,2.326,7.6027;-3.8409,1.1032,7.8004;-3.2168,.6966,8.6136;-3.2036,1.7341,7.1561;-4.4292,-.0371,6.9972;-4.9848,-1.0019,7.6076;-4.8714,.3009,6.0324;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263365728735</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000400091474 0.000112456471 0.022688874863 0.006654809794</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">-0.112325159 0.000057728 0.000091880 0.000158211 0.000232553 0.000348267 0.000436138 0.000866681 0.000952892 0.001082832 0.001303701 0.001871882 0.002249387 0.002739643 0.003155737 0.003691144 0.004090983 0.005342126 0.005656074 0.007833868 0.010049923 0.011520393 0.013423260 0.015417361 0.015833722 0.018343201 0.020711134 0.024989813 0.025766719 0.028964728 0.029987732 0.032654102 0.033254099 0.034633665 0.035291621 0.039243548 0.041150991 0.043089925 0.045349889 0.046601097 0.046982839 0.051654107 0.052933339 0.053021421 0.055158591 0.056264493 0.057267445 0.059004672 0.064209834 0.066094205 0.067311259 0.070249230 0.073931729 0.076061469 0.077358781 0.077778524 0.078538785 0.080784790 0.081080511 0.083796272 0.090728278 0.096432979 0.099697901 0.106325672 0.110054902 0.110973011 0.112164434 0.112570700 0.113684804 0.126413192 0.130113255 0.134100776 0.137179958 0.141109756 0.143547300 0.145869957 0.148625984 0.151612697 0.158260216 0.167414805 0.168632934 0.171063389 0.173067179 0.182384102 0.193811845 0.203729769 0.209467892 0.216829704 0.230269980 0.234000509 0.257670518 0.266238110 0.278797446 0.292307746 0.357352464 0.378393080 0.399526423 0.424902414 0.468602716 0.532760463 0.538007689 0.594186582 0.607572010 0.614137657 0.629070490 0.706283499 0.745380952 0.754193849 0.758381718 0.768360040 0.772824062 0.780154323 0.788961522 0.795945155 0.796537721 0.798210118 0.802324908 0.818922009 0.826811643 0.839586834 0.842962016 0.846242309 0.864815492 0.867860192 0.879203362 0.892503403 0.902016359 0.902816047 0.921677174 0.927887237 0.929171715 0.936279839 1.058655974 1.094088252 1.278657477</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="-4.62680263" y3="-2.21577694" z3="1.04653918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.52720869" y3="-2.2216886" z3="1.14542482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.85823859" y3="-2.00102816" z3="-0.01068562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.9891365" y3="-3.23528351" z3="1.27001585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2800076" y3="-1.18829247" z3="1.96949514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.36046877" y3="-1.13879152" z3="1.74524264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87626255" y3="-0.18254906" z3="1.74629727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.11548831" y3="-1.48303183" z3="3.46242283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.55797227" y3="-2.46431915" z3="3.70470279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69092926" y3="-0.73766728" z3="4.04088091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.66005788" y3="-1.46842651" z3="3.93856625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16126641" y3="-0.52246726" z3="3.66385351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.09216928" y3="-2.27362499" z3="3.43422562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5022041" y3="-1.70189771" z3="5.41662784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06868352" y3="-1.50408409" z3="7.49348531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.85100231" y3="-2.57567576" z3="7.32810232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80147107" y3="-1.48869021" z3="8.32194949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78527621" y3="-0.78578477" z3="7.90861543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.98913786" y3="0.29449175" z3="8.03683918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04972815" y3="-0.86317886" z3="7.08675727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18867502" y3="-1.34082455" z3="9.20142986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.06887675" y3="-2.40761497" z3="9.0539325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.96747973" y3="-1.32131366" z3="9.9864555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.04376465" y3="-0.58787042" z3="9.71027391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.33659673" y3="-1.01405102" z3="10.68675302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76906697" y3="0.4657391" z3="9.90754284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24578104" y3="-0.63089767" z3="8.7679945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12524135" y3="-0.14525387" z3="9.22467615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5242472" y3="-1.67320427" z3="8.52848907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04119745" y3="-0.11218001" z3="7.81541992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26538132" y3="-2.59719285" z3="5.96009614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69941623" y3="-2.0913938" z3="6.84560375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.68097609" y3="-0.92399013" z3="6.23194856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.11157161" y3="-0.13301531" z3="5.72845415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.42396413" y3="3.12184651" z3="9.22774404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.790895" y3="2.76679951" z3="10.06020409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24829173" y3="3.71350757" z3="9.66103001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.81178558" y3="3.80053218" z3="8.60728936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95818336" y3="1.95152134" z3="8.40712887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58664724" y3="1.29986673" z3="9.03807785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.61183325" y3="2.33105914" z3="7.59979944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8354132" y3="1.10125424" z3="7.79796453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.21296661" y3="0.69301525" z3="8.61164235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.19589844" y3="1.72975871" z3="7.15367454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.42668834" y3="-0.03803834" z3="6.99534153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98380937" y3="-1.00154027" z3="7.60642326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86886797" y3="0.30058506" z3="6.03060406">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6268,-2.2158,1.0465;-3.5272,-2.2217,1.1454;-4.8582,-2.001,-.0107;-4.9891,-3.2353,1.27;-5.28,-1.1883,1.9695;-6.3605,-1.1388,1.7452;-4.8763,-.1825,1.7463;-5.1155,-1.483,3.4624;-5.558,-2.4643,3.7047;-5.6909,-.7377,4.0409;-3.6601,-1.4684,3.9386;-3.1613,-.5225,3.6639;-3.0922,-2.2736,3.4342;-3.5022,-1.7019,5.4166;-2.0687,-1.5041,7.4935;-1.851,-2.5757,7.3281;-2.8015,-1.4887,8.3219;-.7853,-.7858,7.9086;-.9891,.2945,8.0368;-.0497,-.8632,7.0868;-.1887,-1.3408,9.2014;.0689,-2.4076,9.0539;-.9675,-1.3213,9.9865;1.0438,-.5879,9.7103;1.3366,-1.0141,10.6868;.7691,.4657,9.9075;2.2458,-.6309,8.768;3.1252,-.1453,9.2247;2.5242,-1.6732,8.5285;2.0412,-.1122,7.8154;-4.2654,-2.5972,5.9601;-4.6994,-2.0914,6.8456;-2.681,-.924,6.2319;-2.1116,-.133,5.7285;-4.424,3.1218,9.2277;-3.7909,2.7668,10.0602;-5.2483,3.7135,9.661;-3.8118,3.8005,8.6073;-4.9582,1.9515,8.4071;-5.5866,1.2999,9.0381;-5.6118,2.3311,7.5998;-3.8354,1.1013,7.798;-3.213,.693,8.6116;-3.1959,1.7298,7.1537;-4.4267,-.038,6.9953;-4.9838,-1.0015,7.6064;-4.8689,.3006,6.0306;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263367845020</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-793.00677763 24.18655447 26.41237568 35.66551436 41.39641824 49.51066483 70.97416633 86.53408774 102.87988873 110.64403995 118.54027539 125.28339015 136.15881808 151.09265618 181.17209452 200.07527804 242.88323526 251.79980251 257.67514290 268.25775191 279.19788010 303.42899369 319.87273457 333.14995220 359.60602057 420.24730703 437.86315925 456.90263924 497.14206436 545.69603327 591.39741208 651.61891430 734.81261821 750.95539147 754.78410482 772.49930594 783.46736544 799.65078871 841.26957551 853.10321155 893.72541050 900.02247529 904.18902095 914.24929893 922.04649542 952.12227661 966.82977816 999.20810074 1003.84741655 1010.19109112 1021.13939312 1063.16293273 1075.87669801 1084.46462509 1099.36664649 1110.66369655 1117.94126787 1129.50361512 1134.37318640 1140.13967105 1148.39680035 1157.34201997 1168.39944405 1211.56425855 1222.96335323 1230.53241143 1244.55154397 1274.41945811 1281.42492278 1295.20502865 1309.88408190 1314.02025430 1331.06323656 1333.12904685 1335.01094647 1342.65193680 1348.64385582 1385.22899453 1385.92033560 1392.10754886 1397.09079801 1407.59349202 1423.83146263 1426.91299755 1430.15113839 1432.22701190 1441.05768890 1459.89655596 1470.15143140 1481.21534610 1484.88083364 1487.29656565 1488.60786246 1491.24823419 1493.48796132 1496.11177549 1497.34572520 1497.90842386 1501.67842428 1503.49939253 1503.88038768 1508.90142224 1531.81800889 1638.45256437 1675.90157514 1931.31813749 2963.88141654 3021.70615478 3027.88825638 3027.96754247 3029.55829016 3030.77809702 3031.76695337 3032.17672351 3035.96096679 3037.05417250 3040.09808481 3051.38642521 3054.86648325 3065.94709427 3074.83391821 3082.63712031 3084.22959224 3091.58694637 3093.52128257 3097.10661803 3115.25209834 3118.66433937 3119.42373653 3122.97404892 3126.92453739 3127.82550459 3127.90668873 3128.73619832 3164.81235213</array>
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                     <property dictRef="cml:molmass">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53743767" y3="0.88053502" z3="-0.09015496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.57034584" y3="-1.02582254" z3="-0.40551214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.31419662" y3="-0.90288199" z3="-1.47245737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.78992581" y3="-2.10139213" z3="-0.26361001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.35755632" y3="-0.7277449" z3="0.43376374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.15577211" y3="-0.83887866" z3="0.71354568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.94762325" y3="-1.70453819" z3="1.36955864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.38328707" y3="-0.00703672" z3="1.40625298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.37097902" y3="-1.14747408" z3="-0.16021759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.55957839" y3="-0.30006977" z3="-0.84675562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.1384209" y3="-2.01647956" z3="-0.80303779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.63276528" y3="-1.42153566" z3="0.6571911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.46294964" y3="-2.30556954" z3="1.30199879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.79991593" y3="-0.57110852" z3="1.34422606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.89867475" y3="-1.63841173" z3="-0.17660007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.75811762" y3="-1.739001" z3="0.51051834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="5.09517664" y3="-0.73182432" z3="-0.77988536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.85054148" y3="-2.85847285" z3="-1.09514201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="5.8177644" y3="-3.00977371" z3="-1.60450077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="4.62511115" y3="-3.77656796" z3="-0.52278564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.07925646" y3="-2.75460387" z3="-1.87786254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.54675386" y3="-0.53437259" z3="1.70110823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-1.00572114" y3="0.40735226" z3="1.92197161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.08573909" y3="-0.52693114" z3="-0.10145423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.00169381" y3="-0.63295454" z3="-1.18979415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="2.03086052" y3="4.2707954" z3="-1.04135755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.98934585" y3="3.92122023" z3="-0.61835908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.0036055" y3="5.36989658" z3="-0.94889521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.02961749" y3="4.02294393" z3="-2.11788388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.84760681" y3="3.62821679" z3="-0.32339943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.8527723" y3="3.90782903" z3="0.74407774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09841618" y3="4.01647355" z3="-0.74457057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.86124712" y3="2.09712087" z3="-0.42443103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.78853529" y3="1.71566157" z3="0.03469412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.84759686" y3="1.7907167" z3="-1.48510852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.33524916" y3="1.52011679" z3="0.30169602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.36370411" y3="1.55273434" z3="1.57065903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.2895258" y3="1.67657616" z3="-0.251281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" 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/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:-5.5585,-1.8798,-.8514;-4.8387,-2.6175,-1.2469;-6.4861,-1.9808,-1.4401;-5.7893,-2.1622,.1915;-5.0163,-.4533,-.9248;-5.8154,.2509,-.632;-4.7636,-.2081,-1.9738;-3.7996,-.1916,-.0337;-4.0551,-.3876,1.0216;-3.5374,.8805,-.0902;-2.5703,-1.0258,-.4055;-2.3142,-.9029,-1.4725;-2.7899,-2.1014,-.2636;-1.3576,-.7277,.4338;1.1558,-.8389,.7135;.9476,-1.7045,1.3696;1.3833,-.007,1.4063;2.371,-1.1475,-.1602;2.5596,-.3001,-.8468;2.1384,-2.0165,-.803;3.6328,-1.4215,.6572;3.4629,-2.3056,1.302;3.7999,-.5711,1.3442;4.8987,-1.6384,-.1766;5.7581,-1.739,.5105;5.0952,-.7318,-.7799;4.8505,-2.8585,-1.0951;5.8178,-3.0098,-1.6045;4.6251,-3.7766,-.5228;4.0793,-2.7546,-1.8779;-1.5468,-.5344,1.7011;-1.0057,.4074,1.922;-.0857,-.5269,-.1015;.0017,-.633,-1.1898;2.0309,4.2708,-1.0414;2.9893,3.9212,-.6184;2.0036,5.3699,-.9489;2.0296,4.0229,-2.1179;.8476,3.6282,-.3234;.8528,3.9078,.7441;-.0984,4.0165,-.7446;.8612,2.0971,-.4244;1.7885,1.7157,.0347;.8476,1.7907,-1.4851;-.3352,1.5201,.3017;-.3637,1.5527,1.5707;-1.2895,1.6766,-.2513;</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">-739.263367845020</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429266217578</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834101627442</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">0.447491671050</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451268409327</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812099435693</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">0.000054722342</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">0.000122989315</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378159527550</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885208317470</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">-739.263367845020</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429266217578</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834101627442</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">0.447491671050</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451268409327</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812099435693</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">0.000054722342</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">0.000122989315</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378159527550</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885208317470</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.62680263" y3="-2.21577694" z3="1.04653918">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.52720869" y3="-2.2216886" z3="1.14542482">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-4.85823859" y3="-2.00102816" z3="-0.01068562">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.9891365" y3="-3.23528351" z3="1.27001585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-5.2800076" y3="-1.18829247" z3="1.96949514">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-6.36046877" y3="-1.13879152" z3="1.74524264">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.87626255" y3="-0.18254906" z3="1.74629727">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-5.11548831" y3="-1.48303183" z3="3.46242283">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-5.55797227" y3="-2.46431915" z3="3.70470279">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.69092926" y3="-0.73766728" z3="4.04088091">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.66005788" y3="-1.46842651" z3="3.93856625">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.16126641" y3="-0.52246726" z3="3.66385351">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.09216928" y3="-2.27362499" z3="3.43422562">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.5022041" y3="-1.70189771" z3="5.41662784">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.06868352" y3="-1.50408409" z3="7.49348531">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.85100231" y3="-2.57567576" z3="7.32810232">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.80147107" y3="-1.48869021" z3="8.32194949">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.78527621" y3="-0.78578477" z3="7.90861543">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.98913786" y3="0.29449175" z3="8.03683918">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.04972815" y3="-0.86317886" z3="7.08675727">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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