<?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="-4.30495817" y3="-0.98328438" z3="1.02336052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71621963" y3="-0.08559152" z3="1.51719356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.7120158" y3="-1.00737761" z3="-0.00181504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21023039" y3="-0.85282588" z3="0.94679417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.65376711" y3="-2.26326506" z3="1.7807876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3232195" y3="-3.13530144" z3="1.18874007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.75256967" y3="-2.35293383" z3="1.86994586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.02822398" y3="-2.36822681" z3="3.17349708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92559671" y3="-2.33377036" z3="3.08812671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28057727" y3="-3.34800357" z3="3.61414047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48975879" y3="-1.27048653" z3="4.14515658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5937438" y3="-1.2826294" z3="4.20554043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17121624" y3="-0.27779627" z3="3.78764017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93947342" y3="-1.50635226" z3="5.52155654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06498154" y3="-1.15511854" z3="7.18686079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77987967" y3="-2.19009084" z3="6.92199068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54545796" y3="-1.23783754" z3="8.17961103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81066179" y3="-0.28887701" z3="7.27644762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.09857576" y3="0.75505177" z3="7.50366659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.31420899" y3="-0.26036016" z3="6.28759034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18065133" y3="-0.77857853" z3="8.32840228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.45983905" y3="-1.82668553" z3="8.10657739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31901296" y3="-0.79920489" z3="9.31612712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44539189" y3="0.07418615" z3="8.41700011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16221571" y3="1.1212241" z3="8.6348473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.94086093" y3="0.09169199" z3="7.4280385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43107279" y3="-0.4181907" z3="9.47302036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75665842" y3="-1.45229688" z3="9.26118071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.33243459" y3="0.21722099" z3="9.51121094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97233804" y3="-0.4131328" z3="10.47788739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41856019" y3="-2.51464326" z3="6.18078662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65308441" y3="-2.10469026" z3="7.18008652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05123374" y3="-0.63817687" z3="6.15560425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73835279" y3="0.23703908" z3="5.57378874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44403288" y3="1.17224781" z3="10.16627202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87715013" y3="0.18693294" z3="9.93090864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.18121819" y3="1.75135116" z3="10.74862022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56268646" y3="1.00050087" z3="10.80934938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.04879208" y3="1.92104688" z3="8.89645863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.94808057" y3="2.13090908" z3="8.28696061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.62726037" y3="2.90671597" z3="9.16442645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.0127465" y3="1.18753754" z3="8.02755816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.15901687" y3="0.88337718" z3="8.65662424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64008275" y3="1.87442066" z3="7.24899243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62549128" y3="-0.03314332" z3="7.36889926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86180735" y3="-1.07631605" z3="8.05689921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35500104" y3="0.24307119" z3="6.57199261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.305,-.9833,1.0234;-4.7162,-.0856,1.5172;-4.712,-1.0074,-.0018;-3.2102,-.8528,.9468;-4.6538,-2.2633,1.7808;-4.3232,-3.1353,1.1887;-5.7526,-2.3529,1.8699;-4.0282,-2.3682,3.1735;-2.9256,-2.3338,3.0881;-4.2806,-3.348,3.6141;-4.4898,-1.2705,4.1452;-5.5937,-1.2826,4.2055;-4.1712,-.2778,3.7876;-3.9395,-1.5064,5.5216;-2.065,-1.1551,7.1869;-1.7799,-2.1901,6.922;-2.5455,-1.2378,8.1796;-.8107,-.2889,7.2764;-1.0986,.7551,7.5037;-.3142,-.2604,6.2876;.1807,-.7786,8.3284;.4598,-1.8267,8.1066;-.319,-.7992,9.3161;1.4454,.0742,8.417;1.1622,1.1212,8.6348;1.9409,.0917,7.428;2.4311,-.4182,9.473;2.7567,-1.4523,9.2612;3.3324,.2172,9.5112;1.9723,-.4131,10.4779;-4.4186,-2.5146,6.1808;-4.6531,-2.1047,7.1801;-3.0512,-.6382,6.1556;-2.7384,.237,5.5738;-5.444,1.1722,10.1663;-5.8772,.1869,9.9309;-6.1812,1.7514,10.7486;-4.5627,1.0005,10.8093;-5.0488,1.921,8.8965;-5.9481,2.1309,8.287;-4.6273,2.9067,9.1644;-4.0127,1.1875,8.0276;-3.159,.8834,8.6566;-3.6401,1.8744,7.249;-4.6255,-.0331,7.3689;-4.8618,-1.0763,8.0569;-5.355,.2431,6.572;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263557200329</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">0.001188616622 0.000214426524 0.023261768163 0.008425395546</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">-0.102329424 0.000042914 0.000094155 0.000118294 0.000210638 0.000245351 0.000358657 0.000899819 0.001038481 0.001153472 0.001287638 0.001785558 0.002570649 0.002822111 0.003164391 0.003802462 0.004758898 0.005510344 0.006087625 0.006799089 0.007758536 0.011074500 0.013338346 0.013862861 0.016435437 0.017972798 0.021703065 0.025228189 0.026644331 0.027924808 0.030564259 0.032836833 0.033550746 0.034840230 0.035976434 0.037781309 0.042610144 0.042961336 0.045267154 0.047037370 0.048115946 0.051586881 0.051709456 0.053256909 0.053423949 0.056682420 0.059402514 0.061128550 0.063547228 0.066585161 0.069703829 0.070631301 0.072555473 0.075141751 0.076287346 0.076508289 0.079081326 0.080263773 0.081295434 0.085431883 0.091730856 0.095488093 0.098457982 0.101084870 0.107968788 0.111746852 0.111977605 0.112764945 0.115723758 0.127044058 0.130613971 0.133613586 0.136408526 0.138777690 0.144488404 0.149319158 0.150453784 0.152985185 0.159572508 0.161153399 0.164805961 0.172063953 0.176095313 0.180607178 0.194983779 0.203981634 0.207913803 0.217361338 0.227537366 0.236668124 0.255125702 0.271746303 0.274794827 0.300965895 0.350517457 0.376262775 0.399007810 0.424781857 0.481196114 0.512682799 0.545733544 0.585446599 0.595132910 0.623124458 0.629462386 0.702219877 0.739166679 0.745465763 0.767191567 0.768057969 0.771618659 0.784348222 0.789691449 0.794331426 0.795266884 0.797323324 0.801238835 0.828037895 0.832413477 0.834475032 0.838092721 0.844680475 0.857830015 0.875428748 0.888672920 0.892232151 0.907196407 0.908933829 0.922175824 0.928791722 0.931471435 0.935132067 1.064484983 1.125436912 1.290839588</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="-4.31776693" y3="-0.98855642" z3="1.01831055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72360648" y3="-0.0879767" z3="1.51140225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.72746836" y3="-1.01287918" z3="-0.00581416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22262377" y3="-0.86330561" z3="0.93876434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67022023" y3="-2.26538102" z3="1.77939072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3459558" y3="-3.14008651" z3="1.18775051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76914126" y3="-2.34968335" z3="1.87260213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.03955439" y3="-2.37073491" z3="3.16974077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.9372221" y3="-2.34001016" z3="3.07959131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29325849" y3="-3.34909511" z3="3.61274836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49248441" y3="-1.27097051" z3="4.14288786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.59610576" y3="-1.28253849" z3="4.2119628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17655996" y3="-0.27876418" z3="3.78166437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9338254" y3="-1.50738802" z3="5.51658494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05308717" y3="-1.15435901" z3="7.17694125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76299341" y3="-2.18807885" z3="6.91245042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53856342" y3="-1.2402394" z3="8.16691321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80059544" y3="-0.28508051" z3="7.27617915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.09177365" y3="0.75807167" z3="7.50280959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.29673999" y3="-0.25421198" z3="6.29101355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18553869" y3="-0.77405493" z3="8.33427918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46727807" y3="-1.82180422" z3="8.11390333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31967866" y3="-0.79556778" z3="9.31918908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.449734" y3="0.07926722" z3="8.43132398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16540064" y3="1.12568061" z3="8.65066271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95025681" y3="0.09959971" z3="7.44494739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43127179" y3="-0.41512881" z3="9.49061045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75922506" y3="-1.44823486" z3="9.27746175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.33186369" y3="0.22114005" z3="9.53447271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96852117" y3="-0.41332243" z3="10.49367239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41315544" y3="-2.51156849" z3="6.17902545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.65848897" y3="-2.08973696" z3="7.17903637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03894012" y3="-0.63989496" z3="6.14395999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72161593" y3="0.22945683" z3="5.5551053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44600385" y3="1.16368436" z3="10.16443391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88986415" y3="0.18452874" z3="9.92311102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17650426" y3="1.74596135" z3="10.75226915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56569613" y3="0.97825101" z3="10.80528072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.04538064" y3="1.91892638" z3="8.89981551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.94347693" y3="2.13954518" z3="8.29222344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.61787857" y3="2.89980824" z3="9.17603175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.011521" y3="1.18822028" z3="8.02501771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.15893588" y3="0.87714207" z3="8.65223654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63756158" y3="1.8790296" z3="7.2507676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62233832" y3="-0.02741766" z3="7.35844034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86163359" y3="-1.07134704" z3="8.04553309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34835347" y3="0.24844207" z3="6.55864705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3178,-.9886,1.0183;-4.7236,-.088,1.5114;-4.7275,-1.0129,-.0058;-3.2226,-.8633,.9388;-4.6702,-2.2654,1.7794;-4.346,-3.1401,1.1878;-5.7691,-2.3497,1.8726;-4.0396,-2.3707,3.1697;-2.9372,-2.34,3.0796;-4.2933,-3.3491,3.6127;-4.4925,-1.271,4.1429;-5.5961,-1.2825,4.212;-4.1766,-.2788,3.7817;-3.9338,-1.5074,5.5166;-2.0531,-1.1544,7.1769;-1.763,-2.1881,6.9125;-2.5386,-1.2402,8.1669;-.8006,-.2851,7.2762;-1.0918,.7581,7.5028;-.2967,-.2542,6.291;.1855,-.7741,8.3343;.4673,-1.8218,8.1139;-.3197,-.7956,9.3192;1.4497,.0793,8.4313;1.1654,1.1257,8.6507;1.9503,.0996,7.4449;2.4313,-.4151,9.4906;2.7592,-1.4482,9.2775;3.3319,.2211,9.5345;1.9685,-.4133,10.4937;-4.4132,-2.5116,6.179;-4.6585,-2.0897,7.179;-3.0389,-.6399,6.144;-2.7216,.2295,5.5551;-5.446,1.1637,10.1644;-5.8899,.1845,9.9231;-6.1765,1.746,10.7523;-4.5657,.9783,10.8053;-5.0454,1.9189,8.8998;-5.9435,2.1395,8.2922;-4.6179,2.8998,9.176;-4.0115,1.1882,8.025;-3.1589,.8771,8.6522;-3.6376,1.879,7.2508;-4.6223,-.0274,7.3584;-4.8616,-1.0713,8.0455;-5.3484,.2484,6.5586;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263599167848</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">0.000416966493 0.000075876907 0.031331632191 0.008426396038</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">-0.102339364 0.000026375 0.000093785 0.000118191 0.000210690 0.000247488 0.000361722 0.000909497 0.001044847 0.001152613 0.001289037 0.001785841 0.002582093 0.002826902 0.003169044 0.003798307 0.004787719 0.005514238 0.006092133 0.006824339 0.007799729 0.011084521 0.013340709 0.013857477 0.016436413 0.017989074 0.021703676 0.025228078 0.026644433 0.027928649 0.030564472 0.032835958 0.033549187 0.034837718 0.035976780 0.037781380 0.042610441 0.042961364 0.045266986 0.047037403 0.048115841 0.051586832 0.051708555 0.053256854 0.053423930 0.056682454 0.059402481 0.061128811 0.063547277 0.066585808 0.069704152 0.070631377 0.072555419 0.075141933 0.076287897 0.076508291 0.079081411 0.080263811 0.081295639 0.085432301 0.091729889 0.095488172 0.098458066 0.101084395 0.107968575 0.111746784 0.111977749 0.112765014 0.115724673 0.127042976 0.130614044 0.133613654 0.136408635 0.138777783 0.144488344 0.149320219 0.150454073 0.152985179 0.159573286 0.161153190 0.164805545 0.172064032 0.176096556 0.180607711 0.194984166 0.203981487 0.207914332 0.217361481 0.227535814 0.236667745 0.255125715 0.271751794 0.274796736 0.300967091 0.350523368 0.376271936 0.399008101 0.424784692 0.481196003 0.512682864 0.545733630 0.585446808 0.595133781 0.623124588 0.629462751 0.702220787 0.739166704 0.745465786 0.767191571 0.768057970 0.771619621 0.784348338 0.789694210 0.794331450 0.795266874 0.797323871 0.801238816 0.828037995 0.832413490 0.834475528 0.838092812 0.844680494 0.857830374 0.875428758 0.888673265 0.892232281 0.907196847 0.908934358 0.922176521 0.928792105 0.931471787 0.935132406 1.064503507 1.125442093 1.290851840</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="-4.33476054" y3="-0.99329825" z3="1.0129044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73012912" y3="-0.08874311" z3="1.5074309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75296934" y3="-1.01689892" z3="-0.00785619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23933505" y3="-0.87607177" z3="0.92420088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69028333" y3="-2.26591899" z3="1.77962208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.37728744" y3="-3.14431942" z3="1.18720356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78911543" y3="-2.34194544" z3="1.88193926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.04927713" y3="-2.3728626" z3="3.16518997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.94736173" y3="-2.35191652" z3="3.06614966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3079646" y3="-3.34779383" z3="3.61287098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48517516" y3="-1.26661816" z3="4.13887773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58865055" y3="-1.26634104" z3="4.21315538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16092943" y3="-0.2782441" z3="3.77464693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.92362902" y3="-1.50622986" z3="5.51092367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04500376" y3="-1.15447506" z3="7.17332417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75270545" y3="-2.18718043" z3="6.90724096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53243876" y3="-1.24338811" z3="8.16207242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79427684" y3="-0.28344955" z3="7.27727282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.08761693" y3="0.75926339" z3="7.50299504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28681951" y3="-0.25170708" z3="6.29405964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18800758" y3="-0.77145589" z3="8.33930397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47299888" y3="-1.81836045" z3="8.11909728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32196916" y3="-0.79519438" z3="9.32172188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44980144" y3="0.08449356" z3="8.44375927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16198903" y3="1.13006144" z3="8.66264232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.95557652" y3="0.10688656" z3="7.46009421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.42656889" y3="-0.40886962" z3="9.50794145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75795525" y3="-1.44103074" z3="9.29550686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.32551266" y3="0.22932497" z3="9.55756898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95815148" y3="-0.4091857" z3="10.50840345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40177396" y3="-2.51203176" z3="6.17168442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6502047" y3="-2.09085735" z3="7.17177602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02937867" y3="-0.63956677" z3="6.13925466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71211855" y3="0.23073745" z3="5.55189612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44594609" y3="1.15687042" z3="10.15877446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89379223" y3="0.18091841" z3="9.91226677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17500634" y3="1.73978851" z3="10.74761081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56792607" y3="0.96446371" z3="10.8005781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03918089" y3="1.91599618" z3="8.89846534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.93456397" y3="2.14117318" z3="8.28875738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.61007558" y3="2.89463012" z3="9.17981682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.00424879" y3="1.18622025" z3="8.0242621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.15362892" y3="0.87263447" z3="8.65277104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62748484" y3="1.87864564" z3="7.25276188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61533188" y3="-0.02717377" z3="7.35364202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85668747" y3="-1.07252104" z3="8.03810843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33899855" y3="0.25087872" z3="6.55266154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3348,-.9933,1.0129;-4.7301,-.0887,1.5074;-4.753,-1.0169,-.0079;-3.2393,-.8761,.9242;-4.6903,-2.2659,1.7796;-4.3773,-3.1443,1.1872;-5.7891,-2.3419,1.8819;-4.0493,-2.3729,3.1652;-2.9474,-2.3519,3.0661;-4.308,-3.3478,3.6129;-4.4852,-1.2666,4.1389;-5.5887,-1.2663,4.2132;-4.1609,-.2782,3.7746;-3.9236,-1.5062,5.5109;-2.045,-1.1545,7.1733;-1.7527,-2.1872,6.9072;-2.5324,-1.2434,8.1621;-.7943,-.2834,7.2773;-1.0876,.7593,7.503;-.2868,-.2517,6.2941;.188,-.7715,8.3393;.473,-1.8184,8.1191;-.322,-.7952,9.3217;1.4498,.0845,8.4438;1.162,1.1301,8.6626;1.9556,.1069,7.4601;2.4266,-.4089,9.5079;2.758,-1.441,9.2955;3.3255,.2293,9.5576;1.9582,-.4092,10.5084;-4.4018,-2.512,6.1717;-4.6502,-2.0909,7.1718;-3.0294,-.6396,6.1393;-2.7121,.2307,5.5519;-5.4459,1.1569,10.1588;-5.8938,.1809,9.9123;-6.175,1.7398,10.7476;-4.5679,.9645,10.8006;-5.0392,1.916,8.8985;-5.9346,2.1412,8.2888;-4.6101,2.8946,9.1798;-4.0042,1.1862,8.0243;-3.1536,.8726,8.6528;-3.6275,1.8786,7.2528;-4.6153,-.0272,7.3536;-4.8567,-1.0725,8.0381;-5.339,.2509,6.5527;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263607350654</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">0.000532955763 0.000078781841 0.030371747396 0.008426528281</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">-0.102347383 0.000050285 0.000092386 0.000118733 0.000210645 0.000247133 0.000360957 0.000909449 0.001044462 0.001152672 0.001289374 0.001785846 0.002583273 0.002826703 0.003169043 0.003800630 0.004787854 0.005514160 0.006092324 0.006824574 0.007800067 0.011087495 0.013341109 0.013857333 0.016436344 0.017993391 0.021703869 0.025228214 0.026644445 0.027929369 0.030564569 0.032836564 0.033549524 0.034838215 0.035977203 0.037781414 0.042610786 0.042961504 0.045267357 0.047037514 0.048115894 0.051586937 0.051709092 0.053256802 0.053423955 0.056682374 0.059402436 0.061128741 0.063547345 0.066586151 0.069705166 0.070631365 0.072555527 0.075142047 0.076287954 0.076508200 0.079081386 0.080263771 0.081295686 0.085432846 0.091730101 0.095488157 0.098458061 0.101085084 0.107968557 0.111746770 0.111977773 0.112765008 0.115724654 0.127043339 0.130614353 0.133613676 0.136408623 0.138777809 0.144489021 0.149320444 0.150454150 0.152985198 0.159573481 0.161153272 0.164805410 0.172064146 0.176096520 0.180608012 0.194984433 0.203981755 0.207914125 0.217365523 0.227535933 0.236667225 0.255125667 0.271751659 0.274796578 0.300969626 0.350533464 0.376278673 0.399010533 0.424787908 0.481196047 0.512682886 0.545734348 0.585447782 0.595134978 0.623124993 0.629463149 0.702221926 0.739166735 0.745466325 0.767191572 0.768057967 0.771619704 0.784348325 0.789694280 0.794333757 0.795266793 0.797323865 0.801238834 0.828038985 0.832413637 0.834475541 0.838092802 0.844680500 0.857830515 0.875429369 0.888673252 0.892232514 0.907196986 0.908934345 0.922176573 0.928792106 0.931472780 0.935132378 1.064527666 1.125443675 1.290857470</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="-4.35175454" y3="-0.99735307" z3="1.00762074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73702882" y3="-0.08914784" z3="1.503427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77803348" y3="-1.02004437" z3="-0.00983721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.25625918" y3="-0.88787951" z3="0.91022852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71015212" y3="-2.26592594" z3="1.7796604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.40765918" y3="-3.1476839" z3="1.18678965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80869702" y3="-2.33417031" z3="1.89030727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.05972497" y3="-2.37444354" z3="3.16071076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95842493" y3="-2.36267095" z3="3.05359072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32308352" y3="-3.34604131" z3="3.61286969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47970545" y3="-1.26228602" z3="4.13454074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58294466" y3="-1.25108403" z3="4.21379248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14779687" y3="-0.2775361" z3="3.7672152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91523551" y3="-1.50501677" z3="5.50496424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03642298" y3="-1.15573547" z3="7.16818657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74111891" y3="-2.18682021" z3="6.89914807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52592525" y3="-1.24921335" z3="8.1554981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78784766" y3="-0.28221427" z3="7.27851737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.08419304" y3="0.75973746" z3="7.50373617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.27578307" y3="-0.24862907" z3="6.29771901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19029693" y3="-0.76901392" z3="8.3449762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47887978" y3="-1.81504555" z3="8.12528028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3246642" y3="-0.79488162" z3="9.32474515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44949689" y3="0.08982623" z3="8.45688485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15798125" y3="1.13461316" z3="8.67463001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.96079136" y3="0.11387895" z3="7.47612162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.42137434" y3="-0.40167971" z3="9.52642123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75642396" y3="-1.43297367" z3="9.31550793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.31850514" y3="0.23861211" z3="9.58144026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9472635" y3="-0.4034824" z3="10.52419438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39364227" y3="-2.51138649" z3="6.16485689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64311107" y3="-2.09055452" z3="7.16524227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02004224" y3="-0.63956812" z3="6.13414252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.70256067" y3="0.23158636" z3="5.54812019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44431312" y3="1.15094245" z3="10.15314148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89397628" y3="0.17688043" z3="9.90270401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17344121" y3="1.73404667" z3="10.74170721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56855738" y3="0.95439881" z3="10.79667916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03223776" y3="1.91254923" z3="8.89607826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.92540313" y3="2.14138257" z3="8.28445734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60179137" y3="2.88944837" z3="9.18134445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.99625743" y3="1.18303242" z3="8.02283039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.14740364" y3="0.86729995" z3="8.65265988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61712402" y3="1.87629474" z3="7.25328311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60705817" y3="-0.02865242" z3="7.34925695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84915738" y3="-1.07501807" z3="8.03176223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32996467" y3="0.25095989" z3="6.54819808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3518,-.9974,1.0076;-4.737,-.0891,1.5034;-4.778,-1.02,-.0098;-3.2563,-.8879,.9102;-4.7102,-2.2659,1.7797;-4.4077,-3.1477,1.1868;-5.8087,-2.3342,1.8903;-4.0597,-2.3744,3.1607;-2.9584,-2.3627,3.0536;-4.3231,-3.346,3.6129;-4.4797,-1.2623,4.1345;-5.5829,-1.2511,4.2138;-4.1478,-.2775,3.7672;-3.9152,-1.505,5.505;-2.0364,-1.1557,7.1682;-1.7411,-2.1868,6.8991;-2.5259,-1.2492,8.1555;-.7878,-.2822,7.2785;-1.0842,.7597,7.5037;-.2758,-.2486,6.2977;.1903,-.769,8.345;.4789,-1.815,8.1253;-.3247,-.7949,9.3247;1.4495,.0898,8.4569;1.158,1.1346,8.6746;1.9608,.1139,7.4761;2.4214,-.4017,9.5264;2.7564,-1.433,9.3155;3.3185,.2386,9.5814;1.9473,-.4035,10.5242;-4.3936,-2.5114,6.1649;-4.6431,-2.0906,7.1652;-3.02,-.6396,6.1341;-2.7026,.2316,5.5481;-5.4443,1.1509,10.1531;-5.894,.1769,9.9027;-6.1734,1.734,10.7417;-4.5686,.9544,10.7967;-5.0322,1.9125,8.8961;-5.9254,2.1414,8.2845;-4.6018,2.8894,9.1813;-3.9963,1.183,8.0228;-3.1474,.8673,8.6527;-3.6171,1.8763,7.2533;-4.6071,-.0287,7.3493;-4.8492,-1.075,8.0318;-5.33,.251,6.5482;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263613749518</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">0.000217917862 0.000043178792 0.032017845603 0.008417154379</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002064998231 0.001376665488</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102345807 0.000055316 0.000093100 0.000118621 0.000210573 0.000247395 0.000360523 0.000909361 0.001044453 0.001152652 0.001289337 0.001785855 0.002583574 0.002826745 0.003169074 0.003801122 0.004787931 0.005514135 0.006092414 0.006825271 0.007800687 0.011088111 0.013341161 0.013857321 0.016436635 0.017993745 0.021703894 0.025228103 0.026644445 0.027929928 0.030564651 0.032836442 0.033549676 0.034838180 0.035977233 0.037781500 0.042610709 0.042961658 0.045267828 0.047037457 0.048115883 0.051586835 0.051709118 0.053256727 0.053423881 0.056682328 0.059402293 0.061128660 0.063547444 0.066586207 0.069704671 0.070631348 0.072555548 0.075142030 0.076288013 0.076507979 0.079081373 0.080263693 0.081295646 0.085432777 0.091730369 0.095488173 0.098458069 0.101085126 0.107968285 0.111746765 0.111977787 0.112764996 0.115724802 0.127043542 0.130614434 0.133613654 0.136408588 0.138777825 0.144488899 0.149320427 0.150454044 0.152985153 0.159573630 0.161153450 0.164805281 0.172064122 0.176096494 0.180608286 0.194984345 0.203981687 0.207914028 0.217365469 0.227535983 0.236666341 0.255126795 0.271751687 0.274796451 0.300969613 0.350534224 0.376279738 0.399011537 0.424788133 0.481195977 0.512682903 0.545734439 0.585447820 0.595134974 0.623124989 0.629463127 0.702221924 0.739166869 0.745466406 0.767191567 0.768057939 0.771619745 0.784348342 0.789694282 0.794334610 0.795266727 0.797323865 0.801238826 0.828038878 0.832413757 0.834475523 0.838092782 0.844680541 0.857830476 0.875429364 0.888673288 0.892232511 0.907197104 0.908934324 0.922176590 0.928792201 0.931473493 0.935132303 1.064529888 1.125443885 1.290857332</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="-4.36810937" y3="-1.00184133" z3="1.00209365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74218787" y3="-0.0894622" z3="1.49892108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.80269543" y3="-1.02345122" z3="-0.01188119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.27255331" y3="-0.90130545" z3="0.89570951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73043896" y3="-2.26576472" z3="1.77993262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.43967703" y3="-3.15133482" z3="1.18677791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8286521" y3="-2.32498852" z3="1.89935928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07019101" y3="-2.37626229" z3="3.15617024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96965782" y3="-2.37466137" z3="3.04053307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33881823" y3="-3.34417275" z3="3.61307789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47287571" y3="-1.25780655" z3="4.13003237">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a13" x3="-4.13267123" y3="-0.27712004" z3="3.75946194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15450698" y3="1.13905429" z3="8.68590905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.96588869" y3="0.12040412" z3="7.49141919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7546235" y3="-1.42548653" z3="9.33474007">
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                        </atom>
                        <atom elementType="H" id="a29" x3="3.31182621" y3="0.24715968" z3="9.60422767">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.93673553" y3="-0.39799581" z3="10.53921766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63493621" y3="-2.09162092" z3="7.15793747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01141138" y3="-0.63885351" z3="6.12992068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.69373579" y3="0.23322121" z3="5.5453664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89409115" y3="0.17231449" z3="9.89345651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17263132" y3="1.72784217" z3="10.73593664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56952446" y3="0.94458389" z3="10.79323813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.0259684" y3="1.90896871" z3="8.89395713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.91692119" y3="2.14090765" z3="8.28027836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59472146" y3="2.88439332" z3="9.18306108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.98858091" y3="1.18008161" z3="8.02186501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.14161884" y3="0.86231888" z3="8.65320734">
                           <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="a45" x3="-4.59883535" y3="-0.02989205" z3="7.34468128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84235402" y3="-1.0774781" z3="8.02506188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32084745" y3="0.25170788" z3="6.54348185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3681,-1.0018,1.0021;-4.7422,-.0895,1.4989;-4.8027,-1.0235,-.0119;-3.2726,-.9013,.8957;-4.7304,-2.2658,1.7799;-4.4397,-3.1513,1.1868;-5.8287,-2.325,1.8994;-4.0702,-2.3763,3.1562;-2.9697,-2.3747,3.0405;-4.3388,-3.3442,3.6131;-4.4729,-1.2578,4.13;-5.5757,-1.2347,4.2145;-4.1327,-.2771,3.7595;-3.9058,-1.5038,5.4989;-2.0284,-1.1562,7.1641;-1.7304,-2.1858,6.8924;-2.5197,-1.2537,8.1501;-.7818,-.2806,7.2799;-1.0807,.7607,7.5046;-.2657,-.2455,6.3014;.1925,-.7664,8.3505;.4843,-1.8116,8.1313;-.3271,-.7942,9.3277;1.4493,.0949,8.4694;1.1545,1.1391,8.6859;1.9659,.1204,7.4914;2.4163,-.3949,9.5441;2.7546,-1.4255,9.3347;3.3118,.2472,9.6042;1.9367,-.398,10.5392;-4.3835,-2.5115,6.1571;-4.6349,-2.0916,7.1579;-3.0114,-.6389,6.1299;-2.6937,.2332,5.5454;-5.4431,1.1448,10.1478;-5.8941,.1723,9.8935;-6.1726,1.7278,10.7359;-4.5695,.9446,10.7932;-5.026,1.909,8.894;-5.9169,2.1409,8.2803;-4.5947,2.8844,9.1831;-3.9886,1.1801,8.0219;-3.1416,.8623,8.6532;-3.6069,1.8745,7.2546;-4.5988,-.0299,7.3447;-4.8424,-1.0775,8.0251;-5.3208,.2517,6.5435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263618069225</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">0.000291178485 0.000052092337 0.029458715450 0.008438201813</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001545443853 0.001030295902</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102346764 0.000057839 0.000094107 0.000118644 0.000210566 0.000247407 0.000361202 0.000909334 0.001044474 0.001152693 0.001289331 0.001785860 0.002583597 0.002826773 0.003169080 0.003801166 0.004787916 0.005514112 0.006092392 0.006825228 0.007800849 0.011087982 0.013341187 0.013857453 0.016436904 0.017994095 0.021703836 0.025228053 0.026644445 0.027930012 0.030564668 0.032836396 0.033549558 0.034838186 0.035977330 0.037781489 0.042610702 0.042961677 0.045267860 0.047037463 0.048115869 0.051586727 0.051709032 0.053256593 0.053423665 0.056682067 0.059402069 0.061128542 0.063547367 0.066585964 0.069704233 0.070631191 0.072555497 0.075141936 0.076288014 0.076507671 0.079081340 0.080263577 0.081295597 0.085432747 0.091730437 0.095488191 0.098458054 0.101085109 0.107968034 0.111746737 0.111977789 0.112764970 0.115724901 0.127043589 0.130614630 0.133613625 0.136408580 0.138777828 0.144488825 0.149320429 0.150453927 0.152985080 0.159573757 0.161153461 0.164805028 0.172063751 0.176096510 0.180608095 0.194984313 0.203981602 0.207913843 0.217362727 0.227534831 0.236665172 0.255126056 0.271751584 0.274796292 0.300969086 0.350534466 0.376279612 0.399011533 0.424788148 0.481195908 0.512682871 0.545734407 0.585447842 0.595135021 0.623125025 0.629463145 0.702221972 0.739166852 0.745466442 0.767191561 0.768057901 0.771619735 0.784348284 0.789694258 0.794334428 0.795266633 0.797323867 0.801238821 0.828038781 0.832413709 0.834475487 0.838092738 0.844680547 0.857830440 0.875429066 0.888673256 0.892232520 0.907197092 0.908934296 0.922176584 0.928792092 0.931473407 0.935132239 1.064529964 1.125443914 1.290857270</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.38683367" y3="-1.00421491" z3="0.99777996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.75181434" y3="-0.08924352" z3="1.49632915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.82955459" y3="-1.02461227" z3="-0.01269299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29171577" y3="-0.90998811" z3="0.88264402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7500589" y3="-2.26493734" z3="1.78020845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.46913575" y3="-3.15285319" z3="1.1860496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.84753249" y3="-2.3176553" z3="1.90831282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07979569" y3="-2.3774863" z3="3.15143894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98029971" y3="-2.38407829" z3="3.02730883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35185777" y3="-3.34242139" z3="3.6123916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46694805" y3="-1.25441664" z3="4.12594319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56913018" y3="-1.22101327" z3="4.21544614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1199322" y3="-0.27721679" z3="3.75268116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89677204" y3="-1.50362698" z3="5.49311932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01978122" y3="-1.15795567" z3="7.15940964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71910068" y3="-2.18621633" z3="6.88550083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5130846" y3="-1.25929929" z3="8.14403677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77517476" y3="-0.28018168" z3="7.28097982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07681453" y3="0.76060493" z3="7.50429662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25451174" y3="-0.2441615" z3="6.30482535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19465843" y3="-0.76429269" z3="8.35630225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48989008" y3="-1.80882708" z3="8.13832859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33007791" y3="-0.79357021" z3="9.33079629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44889548" y3="0.0998236" z3="8.48240388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15043854" y3="1.14335795" z3="8.69678284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97134725" y3="0.12606241" z3="7.50759617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.41039824" y3="-0.38746664" z3="9.56325349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75224586" y3="-1.41737716" z3="9.35651292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.3041161" y3="0.25661518" z3="9.62864895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92467526" y3="-0.39109778" z3="10.5554446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37419464" y3="-2.51224349" z3="6.15022117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62704101" y3="-2.09273479" z3="7.15140526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00179599" y3="-0.6397523" z3="6.12480842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.68402069" y3="0.23313539" z3="5.54153738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44048294" y3="1.13994464" z3="10.14187212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89165092" y3="0.16829025" z3="9.8848992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17108249" y3="1.72277576" z3="10.72889435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56886849" y3="0.93799812" z3="10.78931037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01927217" y3="1.90554982" z3="8.89031009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90836764" y3="2.13952565" z3="8.27476019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58756463" y3="2.87996739" z3="9.18198097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.98058894" y3="1.17670976" z3="8.01970286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13547644" y3="0.85715869" z3="8.65259089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59646487" y3="1.87167944" z3="7.25419875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59064421" y3="-0.03178835" z3="7.33992877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83506448" y3="-1.08030128" z3="8.0184899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31164212" y3="0.25116886" z3="6.53836194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3868,-1.0042,.9978;-4.7518,-.0892,1.4963;-4.8296,-1.0246,-.0127;-3.2917,-.91,.8826;-4.7501,-2.2649,1.7802;-4.4691,-3.1529,1.186;-5.8475,-2.3177,1.9083;-4.0798,-2.3775,3.1514;-2.9803,-2.3841,3.0273;-4.3519,-3.3424,3.6124;-4.4669,-1.2544,4.1259;-5.5691,-1.221,4.2154;-4.1199,-.2772,3.7527;-3.8968,-1.5036,5.4931;-2.0198,-1.158,7.1594;-1.7191,-2.1862,6.8855;-2.5131,-1.2593,8.144;-.7752,-.2802,7.281;-1.0768,.7606,7.5043;-.2545,-.2442,6.3048;.1947,-.7643,8.3563;.4899,-1.8088,8.1383;-.3301,-.7936,9.3308;1.4489,.0998,8.4824;1.1504,1.1434,8.6968;1.9713,.1261,7.5076;2.4104,-.3875,9.5633;2.7522,-1.4174,9.3565;3.3041,.2566,9.6286;1.9247,-.3911,10.5554;-4.3742,-2.5122,6.1502;-4.627,-2.0927,7.1514;-3.0018,-.6398,6.1248;-2.684,.2331,5.5415;-5.4405,1.1399,10.1419;-5.8917,.1683,9.8849;-6.1711,1.7228,10.7289;-4.5689,.938,10.7893;-5.0193,1.9055,8.8903;-5.9084,2.1395,8.2748;-4.5876,2.88,9.182;-3.9806,1.1767,8.0197;-3.1355,.8572,8.6526;-3.5965,1.8717,7.2542;-4.5906,-.0318,7.3399;-4.8351,-1.0803,8.0185;-5.3116,.2512,6.5384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263620519076</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">0.000111348480 0.000027928971 0.039201144483 0.008425319210</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004041366364 0.002694244243</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102346869 0.000041319 0.000111080 0.000118961 0.000210807 0.000247816 0.000361252 0.000909371 0.001044493 0.001153047 0.001289332 0.001785901 0.002583840 0.002826843 0.003169103 0.003801142 0.004787963 0.005514044 0.006092551 0.006825240 0.007800737 0.011087911 0.013341200 0.013857307 0.016436820 0.017994006 0.021703732 0.025227998 0.026644445 0.027930038 0.030564667 0.032836334 0.033549454 0.034838184 0.035977299 0.037781490 0.042610692 0.042961702 0.045267924 0.047037377 0.048115858 0.051586589 0.051708950 0.053256341 0.053423393 0.056681759 0.059401739 0.061128411 0.063547306 0.066585712 0.069703851 0.070631040 0.072555476 0.075141840 0.076288030 0.076507314 0.079081250 0.080263435 0.081295565 0.085432723 0.091730425 0.095488175 0.098458034 0.101085089 0.107967746 0.111746693 0.111977810 0.112764946 0.115724918 0.127043639 0.130614619 0.133613593 0.136408543 0.138777829 0.144488746 0.149320395 0.150453778 0.152985004 0.159573793 0.161153483 0.164804709 0.172063226 0.176096442 0.180607813 0.194984196 0.203981415 0.207913690 0.217358890 0.227533685 0.236663840 0.255125145 0.271751573 0.274795943 0.300968018 0.350534578 0.376279558 0.399011539 0.424788129 0.481195822 0.512682837 0.545734295 0.585447748 0.595134957 0.623125003 0.629463114 0.702221909 0.739166833 0.745466333 0.767191552 0.768057847 0.771619706 0.784348212 0.789694238 0.794333706 0.795266518 0.797323870 0.801238808 0.828038617 0.832413562 0.834475437 0.838092677 0.844680546 0.857830416 0.875428794 0.888673209 0.892232503 0.907197071 0.908934267 0.922176549 0.928791913 0.931472940 0.935132142 1.064529836 1.125443888 1.290857172</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="-4.39094138" y3="-1.01105043" z3="0.99178161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7364432" y3="-0.08722271" z3="1.48965988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84126383" y3="-1.02779377" z3="-0.01542953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29452598" y3="-0.93641398" z3="0.86837192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7709014" y3="-2.2629033" z3="1.78137089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50833689" y3="-3.1583929" z3="1.18890607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86889811" y3="-2.29677016" z3="1.91636422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09440351" y3="-2.38090049" z3="3.14897593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99545775" y3="-2.4044209" z3="3.01845809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37843807" y3="-3.34037348" z3="3.61469977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45959797" y3="-1.24857453" z3="4.12200456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56129388" y3="-1.19856181" z3="4.21655519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10031184" y3="-0.27723055" z3="3.74430719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88794869" y3="-1.50127845" z3="5.48802862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01303767" y3="-1.1570318" z3="7.15711643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70999109" y3="-2.18403769" z3="6.88113145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5078825" y3="-1.26175189" z3="8.1405956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77029067" y3="-0.27725066" z3="7.2831247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07423986" y3="0.76269841" z3="7.50710857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24717225" y3="-0.23891895" z3="6.30842705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19745724" y3="-0.76110971" z3="8.36030319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49524941" y3="-1.80476135" z3="8.14169039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32987238" y3="-0.79280255" z3="9.33324739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44957022" y3="0.10528497" z3="8.49111079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1485138" y3="1.14797523" z3="8.70585662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97480451" y3="0.13376701" z3="7.51795619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40869857" y3="-0.38145325" z3="9.57413433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75306088" y3="-1.41046918" z3="9.36725018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.30091856" y3="0.2642775" z3="9.64288876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92009754" y3="-0.38718628" z3="10.56480934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.365133" y3="-2.51143102" z3="6.14288819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62005356" y3="-2.09351524" z3="7.14450326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99429803" y3="-0.6379807" z3="6.12218548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67647971" y3="0.23618232" z3="5.54085101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4421304" y3="1.13213734" z3="10.13855253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89351801" y3="0.16152964" z3="9.87768261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17368815" y3="1.71398844" z3="10.72537585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57229204" y3="0.92754166" z3="10.7876725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.0171549" y3="1.90099014" z3="8.89016728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90448745" y3="2.13708746" z3="8.27282038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58572827" y3="2.87443617" z3="9.18568018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97648503" y3="1.17409007" z3="8.02030588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13277548" y3="0.85327354" z3="8.65440974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59077213" y3="1.87075008" z3="7.25712473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58487111" y3="-0.0331056" z3="7.33674954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82991116" y3="-1.08320214" z3="8.0128333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30482741" y3="0.25122281" z3="6.53474398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3909,-1.0111,.9918;-4.7364,-.0872,1.4897;-4.8413,-1.0278,-.0154;-3.2945,-.9364,.8684;-4.7709,-2.2629,1.7814;-4.5083,-3.1584,1.1889;-5.8689,-2.2968,1.9164;-4.0944,-2.3809,3.149;-2.9955,-2.4044,3.0185;-4.3784,-3.3404,3.6147;-4.4596,-1.2486,4.122;-5.5613,-1.1986,4.2166;-4.1003,-.2772,3.7443;-3.8879,-1.5013,5.488;-2.013,-1.157,7.1571;-1.71,-2.184,6.8811;-2.5079,-1.2618,8.1406;-.7703,-.2773,7.2831;-1.0742,.7627,7.5071;-.2472,-.2389,6.3084;.1975,-.7611,8.3603;.4952,-1.8048,8.1417;-.3299,-.7928,9.3332;1.4496,.1053,8.4911;1.1485,1.148,8.7059;1.9748,.1338,7.518;2.4087,-.3815,9.5741;2.7531,-1.4105,9.3673;3.3009,.2643,9.6429;1.9201,-.3872,10.5648;-4.3651,-2.5114,6.1429;-4.6201,-2.0935,7.1445;-2.9943,-.638,6.1222;-2.6765,.2362,5.5409;-5.4421,1.1321,10.1386;-5.8935,.1615,9.8777;-6.1737,1.714,10.7254;-4.5723,.9275,10.7877;-5.0172,1.901,8.8902;-5.9045,2.1371,8.2728;-4.5857,2.8744,9.1857;-3.9765,1.1741,8.0203;-3.1328,.8533,8.6544;-3.5908,1.8708,7.2571;-4.5849,-.0331,7.3367;-4.8299,-1.0832,8.0128;-5.3048,.2512,6.5347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263619119906</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">0.001089154783 0.000198510549 0.030716953045 0.008423406930</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">-0.102346847 -0.000071575 0.000118149 0.000202601 0.000229298 0.000276025 0.000365428 0.000909657 0.001049982 0.001165849 0.001289354 0.001786705 0.002588745 0.002827329 0.003169269 0.003801395 0.004788218 0.005514030 0.006093569 0.006825360 0.007800585 0.011087921 0.013341197 0.013857219 0.016436684 0.017993972 0.021703732 0.025228106 0.026644446 0.027929911 0.030564663 0.032836265 0.033549316 0.034838180 0.035977312 0.037781480 0.042610923 0.042961702 0.045267909 0.047037571 0.048115845 0.051586818 0.051708811 0.053256112 0.053423131 0.056681969 0.059401717 0.061128462 0.063547566 0.066585974 0.069712943 0.070631988 0.072555410 0.075142473 0.076288519 0.076507077 0.079082463 0.080263922 0.081296465 0.085432992 0.091730326 0.095488135 0.098458033 0.101085120 0.107967944 0.111746678 0.111979411 0.112765035 0.115724923 0.127043604 0.130615068 0.133613809 0.136409994 0.138778113 0.144490101 0.149321006 0.150458932 0.152987975 0.159574056 0.161153618 0.164804496 0.172067112 0.176096473 0.180607665 0.194984463 0.203981191 0.207913538 0.217425751 0.227556434 0.236671109 0.255135859 0.271751776 0.274803957 0.300977225 0.350539194 0.376281690 0.399011656 0.424789038 0.481196809 0.512682797 0.545736354 0.585450799 0.595137104 0.623125267 0.629463597 0.702223151 0.739166833 0.745467310 0.767191558 0.768057859 0.771619728 0.784348793 0.789694225 0.794363702 0.795266436 0.797323875 0.801238802 0.828045863 0.832413978 0.834475986 0.838092624 0.844680555 0.857830389 0.875459873 0.888674722 0.892233127 0.907198943 0.908934388 0.922176933 0.928791834 0.931482328 0.935132604 1.064529722 1.125443870 1.290858347</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="-4.41649679" y3="-1.01145447" z3="0.98961411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.76716015" y3="-0.09178106" z3="1.4872676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.86881954" y3="-1.03104895" z3="-0.01632482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.32269716" y3="-0.92881472" z3="0.86383766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78454423" y3="-2.26437162" z3="1.78135873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52177283" y3="-3.15698877" z3="1.18747571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88023705" y3="-2.30346807" z3="1.92283621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09897522" y3="-2.38052649" z3="3.14471067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.00181311" y3="-2.40520294" z3="3.00686858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38036724" y3="-3.33828273" z3="3.61427365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45571676" y3="-1.24727464" z3="4.11792369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55613944" y3="-1.19286121" z3="4.21613466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09448453" y3="-0.27802242" z3="3.73823383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88086262" y3="-1.50165461" z3="5.48246315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00500778" y3="-1.15935776" z3="7.15098729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69930698" y3="-2.18487126" z3="6.8723302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50155177" y3="-1.26820153" z3="8.13319225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76411464" y3="-0.27762262" z3="7.28283486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07055776" y3="0.7618548" z3="7.50547322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23618252" y3="-0.23845803" z3="6.31067868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1988058" y3="-0.76015189" z3="8.36521049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50030897" y3="-1.80296684" z3="8.14752112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33430566" y3="-0.79381931" z3="9.3351014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44827396" y3="0.10900083" z3="8.5045803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14334484" y3="1.15096346" z3="8.7176017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.98018795" y3="0.13886606" z3="7.53491753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40117945" y3="-0.37574876" z3="9.59430025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.749545" y3="-1.40388324" z3="9.38949813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.29148934" y3="0.27210858" z3="9.66960515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90553207" y3="-0.38292459" z3="10.5816677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35756035" y3="-2.51207955" z3="6.13728091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61301722" y3="-2.09393401" z3="7.1390753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98587445" y3="-0.63921918" z3="6.11624385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66784779" y3="0.23512189" z3="5.53528891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43874118" y3="1.1295018" z3="10.13173105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89227141" y3="0.16074317" z3="9.86759571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17033391" y3="1.71234499" z3="10.7175211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57140457" y3="0.92090624" z3="10.78299566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.00774548" y3="1.89967059" z3="8.88620489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.89258148" y3="2.13962551" z3="8.26666036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.57431122" y3="2.87126886" z3="9.1849348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.96656021" y3="1.1715007" z3="8.01801064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.12514843" y3="0.8479096" z3="8.65381209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57746078" y3="1.86825291" z3="7.25662411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57616475" y3="-0.0337102" z3="7.3321216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82269688" y3="-1.08427286" z3="8.00686331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2953175" y3="0.25267162" z3="6.53021387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4165,-1.0115,.9896;-4.7672,-.0918,1.4873;-4.8688,-1.031,-.0163;-3.3227,-.9288,.8638;-4.7845,-2.2644,1.7814;-4.5218,-3.157,1.1875;-5.8802,-2.3035,1.9228;-4.099,-2.3805,3.1447;-3.0018,-2.4052,3.0069;-4.3804,-3.3383,3.6143;-4.4557,-1.2473,4.1179;-5.5561,-1.1929,4.2161;-4.0945,-.278,3.7382;-3.8809,-1.5017,5.4825;-2.005,-1.1594,7.151;-1.6993,-2.1849,6.8723;-2.5016,-1.2682,8.1332;-.7641,-.2776,7.2828;-1.0706,.7619,7.5055;-.2362,-.2385,6.3107;.1988,-.7602,8.3652;.5003,-1.803,8.1475;-.3343,-.7938,9.3351;1.4483,.109,8.5046;1.1433,1.151,8.7176;1.9802,.1389,7.5349;2.4012,-.3757,9.5943;2.7495,-1.4039,9.3895;3.2915,.2721,9.6696;1.9055,-.3829,10.5817;-4.3576,-2.5121,6.1373;-4.613,-2.0939,7.1391;-2.9859,-.6392,6.1162;-2.6678,.2351,5.5353;-5.4387,1.1295,10.1317;-5.8923,.1607,9.8676;-6.1703,1.7123,10.7175;-4.5714,.9209,10.783;-5.0077,1.8997,8.8862;-5.8926,2.1396,8.2667;-4.5743,2.8713,9.1849;-3.9666,1.1715,8.018;-3.1251,.8479,8.6538;-3.5775,1.8683,7.2566;-4.5762,-.0337,7.3321;-4.8227,-1.0843,8.0069;-5.2953,.2527,6.5302;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263616713791</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">0.001124492548 0.000227159744 0.037801422258 0.008397185314</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">-0.102346853 -0.000179206 0.000118725 0.000203424 0.000227829 0.000290991 0.000391234 0.000909709 0.001072642 0.001283273 0.001293500 0.001791465 0.002627039 0.002828704 0.003169945 0.003804255 0.004789380 0.005513948 0.006098845 0.006826393 0.007800308 0.011088019 0.013341205 0.013857321 0.016436552 0.017994067 0.021703882 0.025228409 0.026644443 0.027930045 0.030564679 0.032836258 0.033549235 0.034838220 0.035977295 0.037781467 0.042611669 0.042961730 0.045268009 0.047037639 0.048115855 0.051587765 0.051708938 0.053256045 0.053422950 0.056682283 0.059402145 0.061128180 0.063549070 0.066588265 0.069741876 0.070635502 0.072556016 0.075144816 0.076289287 0.076508435 0.079087310 0.080266197 0.081299941 0.085433993 0.091730314 0.095488161 0.098458077 0.101085492 0.107968426 0.111746894 0.111984802 0.112765273 0.115725265 0.127043929 0.130616242 0.133615701 0.136415328 0.138779013 0.144492737 0.149322290 0.150476890 0.153001730 0.159574157 0.161155418 0.164804150 0.172072709 0.176096410 0.180611807 0.194985168 0.203983013 0.207917816 0.217641592 0.227640396 0.236716621 0.255188994 0.271751789 0.274824698 0.301000671 0.350584596 0.376290198 0.399014644 0.424810906 0.481207758 0.512683075 0.545740969 0.585460885 0.595145012 0.623125868 0.629463656 0.702223404 0.739167627 0.745474836 0.767191600 0.768057774 0.771619707 0.784363472 0.789694498 0.794464965 0.795267347 0.797324241 0.801238855 0.828052698 0.832416856 0.834477291 0.838092519 0.844680589 0.857831803 0.875592415 0.888679075 0.892234414 0.907206213 0.908934327 0.922182917 0.928792512 0.931505841 0.935134565 1.064529672 1.125443956 1.290859942</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="-4.43186573" y3="-1.01240953" z3="0.98472021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.75853557" y3="-0.08571475" z3="1.49172486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90662097" y3="-1.02589245" z3="-0.01246123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33701397" y3="-0.94629365" z3="0.83530799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8029842" y3="-2.26125671" z3="1.7826741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55541604" y3="-3.15855776" z3="1.18646639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89867055" y3="-2.28973145" z3="1.93742275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10373479" y3="-2.38036841" z3="3.1391298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.007573" y3="-2.40956806" z3="2.99090522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38476666" y3="-3.33701113" z3="3.61133392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44817401" y3="-1.24522813" z3="4.11508531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54818805" y3="-1.18337167" z3="4.21761756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08235418" y3="-0.2778566" z3="3.73476116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87159151" y3="-1.50315603" z3="5.47822755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99804493" y3="-1.16145024" z3="7.14945836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69060235" y3="-2.18624906" z3="6.87023827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49637369" y3="-1.27197734" z3="8.13049024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75867851" y3="-0.27835585" z3="7.28481538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.06708353" y3="0.76107067" z3="7.50485263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22713919" y3="-0.23988804" z3="6.31469857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20032419" y3="-0.75837968" z3="8.37163043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50421471" y3="-1.80100638" z3="8.15655375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33677791" y3="-0.79163404" z3="9.33917356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44762977" y3="0.11272504" z3="8.5152488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1401108" y3="1.15462098" z3="8.72471115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.98398966" y3="0.14150984" z3="7.54820404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39583477" y3="-0.36859656" z3="9.6104192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74629475" y3="-1.39677482" z3="9.40970395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.28485557" y3="0.28034468" z3="9.68843515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89563694" y3="-0.37410661" z3="10.59528944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34844386" y3="-2.51437402" z3="6.13170498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60593681" y3="-2.09652954" z3="7.13359721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97753539" y3="-0.64116254" z3="6.11355862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.65919798" y3="0.23384332" z3="5.53378979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43547648" y3="1.12635639" z3="10.12678744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88710833" y3="0.15694734" z3="9.86279709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16858878" y3="1.70848668" z3="10.71136137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.5687871" y3="0.91963582" z3="10.77902703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.00411441" y3="1.8959498" z3="8.8813612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.88842456" y3="2.13467863" z3="8.26102651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.57198455" y3="2.86794704" z3="9.17987184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.96152627" y3="1.16811837" z3="8.01459777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.12100215" y3="0.84469411" z3="8.65147207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57154651" y3="1.86496223" z3="7.25386056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56966117" y3="-0.03702969" z3="7.32751061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8169162" y3="-1.08803436" z3="8.00138628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28793531" y3="0.24941143" z3="6.52480296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4319,-1.0124,.9847;-4.7585,-.0857,1.4917;-4.9066,-1.0259,-.0125;-3.337,-.9463,.8353;-4.803,-2.2613,1.7827;-4.5554,-3.1586,1.1865;-5.8987,-2.2897,1.9374;-4.1037,-2.3804,3.1391;-3.0076,-2.4096,2.9909;-4.3848,-3.337,3.6113;-4.4482,-1.2452,4.1151;-5.5482,-1.1834,4.2176;-4.0824,-.2779,3.7348;-3.8716,-1.5032,5.4782;-1.998,-1.1615,7.1495;-1.6906,-2.1862,6.8702;-2.4964,-1.272,8.1305;-.7587,-.2784,7.2848;-1.0671,.7611,7.5049;-.2271,-.2399,6.3147;.2003,-.7584,8.3716;.5042,-1.801,8.1566;-.3368,-.7916,9.3392;1.4476,.1127,8.5152;1.1401,1.1546,8.7247;1.984,.1415,7.5482;2.3958,-.3686,9.6104;2.7463,-1.3968,9.4097;3.2849,.2803,9.6884;1.8956,-.3741,10.5953;-4.3484,-2.5144,6.1317;-4.6059,-2.0965,7.1336;-2.9775,-.6412,6.1136;-2.6592,.2338,5.5338;-5.4355,1.1264,10.1268;-5.8871,.1569,9.8628;-6.1686,1.7085,10.7114;-4.5688,.9196,10.779;-5.0041,1.8959,8.8814;-5.8884,2.1347,8.261;-4.572,2.8679,9.1799;-3.9615,1.1681,8.0146;-3.121,.8447,8.6515;-3.5715,1.865,7.2539;-4.5697,-.037,7.3275;-4.8169,-1.088,8.0014;-5.2879,.2494,6.5248;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263611030876</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">0.001377957824 0.000344594355 0.027213292216 0.008427706442</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">-0.102346862 -0.000456356 0.000118476 0.000203878 0.000232088 0.000298607 0.000385832 0.000913064 0.001081881 0.001289131 0.001632743 0.001819113 0.002798786 0.002829108 0.003170156 0.003831769 0.004789237 0.005513952 0.006100687 0.006827214 0.007800068 0.011087713 0.013341431 0.013858753 0.016436584 0.017995632 0.021703685 0.025228392 0.026644445 0.027930228 0.030564684 0.032836515 0.033549179 0.034838209 0.035977430 0.037781476 0.042611631 0.042961727 0.045268034 0.047037902 0.048115853 0.051587308 0.051709982 0.053257976 0.053424103 0.056682407 0.059402925 0.061129499 0.063549977 0.066588692 0.069746112 0.070635344 0.072557183 0.075144291 0.076289380 0.076511767 0.079090242 0.080266434 0.081301205 0.085434988 0.091730557 0.095488110 0.098458470 0.101085515 0.107968517 0.111747116 0.111984479 0.112765237 0.115725696 0.127046607 0.130618303 0.133616019 0.136416074 0.138779097 0.144492358 0.149322165 0.150478305 0.153006744 0.159574171 0.161159089 0.164803842 0.172072546 0.176099265 0.180674628 0.194985386 0.203993048 0.207937648 0.217867396 0.227767177 0.236747788 0.255313079 0.271751938 0.274841445 0.301034542 0.350775933 0.376300702 0.399022507 0.424933713 0.481250972 0.512684951 0.545751489 0.585488480 0.595177880 0.623140449 0.629466714 0.702228061 0.739170852 0.745553981 0.767191659 0.768058215 0.771620334 0.784458925 0.789695238 0.794629105 0.795272924 0.797325273 0.801238955 0.828089205 0.832428857 0.834479830 0.838093247 0.844680595 0.857835835 0.875658708 0.888679003 0.892234548 0.907209481 0.908935222 0.922191305 0.928792327 0.931542202 0.935137649 1.064529667 1.125445419 1.290859895</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="-4.4468982" y3="-1.01338575" z3="0.9839575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78214849" y3="-0.08852263" z3="1.48105886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90760761" y3="-1.02964459" z3="-0.01651802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.35468476" y3="-0.9435799" z3="0.84834713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82239325" y3="-2.26028975" z3="1.78265026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58155058" y3="-3.15849767" z3="1.18687945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91679998" y3="-2.28245239" z3="1.93979032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11914314" y3="-2.3845504" z3="3.1358431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02377007" y3="-2.4302813" z3="2.98168128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41197995" y3="-3.33611737" z3="3.61249436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44097127" y3="-1.24003284" z3="4.11025468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54041759" y3="-1.16066427" z3="4.21840793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06197105" y3="-0.27876215" z3="3.72525877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86205947" y3="-1.50213346" z3="5.47194691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99009101" y3="-1.16258936" z3="7.14619834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68082703" y3="-2.18650877" z3="6.86572996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49049956" y3="-1.27560672" z3="8.12594137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75206236" y3="-0.27806827" z3="7.28626867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.06243084" y3="0.76118042" z3="7.50433227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21635503" y3="-0.23962095" z3="6.31839585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20286166" y3="-0.75593021" z3="8.37768552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50872752" y3="-1.79853217" z3="8.16531605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33834483" y3="-0.78844897" z3="9.34300984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44866537" y3="0.11676845" z3="8.52551605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13906181" y3="1.15881384" z3="8.73116052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.98982245" y3="0.14400255" z3="7.56104848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39201514" y3="-0.36098769" z3="9.62646541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74467938" y3="-1.3892228" z3="9.42983072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27992702" y3="0.2892393" z3="9.70743759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88689454" y3="-0.36480974" z3="10.60889787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33898046" y3="-2.51457333" z3="6.12337894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59843477" y3="-2.0977951" z3="7.12576628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96811821" y3="-0.64139906" z3="6.10933106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.64917788" y3="0.23461401" z3="5.53141776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43299015" y3="1.12000833" z3="10.12178508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88388717" y3="0.15056418" z3="9.85587682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16727769" y3="1.70114228" z3="10.70588137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56711951" y3="0.91284141" z3="10.77531563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.00004139" y3="1.89148979" z3="8.87783149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.88355206" y3="2.13051041" z3="8.25619644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5688094" y3="2.86348273" z3="9.17823884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.95568509" y3="1.1652183" z3="8.01187867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.11622696" y3="0.84107379" z3="8.64987827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56452842" y3="1.86331097" z3="7.25280957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56236075" y3="-0.03906501" z3="7.32192932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.81052992" y3="-1.09115439" z3="7.99403347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27941301" y3="0.24830353" z3="6.51851579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4469,-1.0134,.984;-4.7821,-.0885,1.4811;-4.9076,-1.0296,-.0165;-3.3547,-.9436,.8483;-4.8224,-2.2603,1.7827;-4.5816,-3.1585,1.1869;-5.9168,-2.2825,1.9398;-4.1191,-2.3846,3.1358;-3.0238,-2.4303,2.9817;-4.412,-3.3361,3.6125;-4.441,-1.24,4.1103;-5.5404,-1.1607,4.2184;-4.062,-.2788,3.7253;-3.8621,-1.5021,5.4719;-1.9901,-1.1626,7.1462;-1.6808,-2.1865,6.8657;-2.4905,-1.2756,8.1259;-.7521,-.2781,7.2863;-1.0624,.7612,7.5043;-.2164,-.2396,6.3184;.2029,-.7559,8.3777;.5087,-1.7985,8.1653;-.3383,-.7884,9.343;1.4487,.1168,8.5255;1.1391,1.1588,8.7312;1.9898,.144,7.561;2.392,-.361,9.6265;2.7447,-1.3892,9.4298;3.2799,.2892,9.7074;1.8869,-.3648,10.6089;-4.339,-2.5146,6.1234;-4.5984,-2.0978,7.1258;-2.9681,-.6414,6.1093;-2.6492,.2346,5.5314;-5.433,1.12,10.1218;-5.8839,.1506,9.8559;-6.1673,1.7011,10.7059;-4.5671,.9128,10.7753;-5,1.8915,8.8778;-5.8836,2.1305,8.2562;-4.5688,2.8635,9.1782;-3.9557,1.1652,8.0119;-3.1162,.8411,8.6499;-3.5645,1.8633,7.2528;-4.5624,-.0391,7.3219;-4.8105,-1.0912,7.994;-5.2794,.2483,6.5185;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263601339105</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">0.002041440652 0.000455301613 0.033732906633 0.008406759921</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">-0.102346671 -0.000553272 0.000118332 0.000205179 0.000232117 0.000301241 0.000408477 0.000936387 0.001081185 0.001289141 0.001760963 0.001947539 0.002828090 0.003084963 0.003174785 0.003956081 0.004793242 0.005516218 0.006100673 0.006829147 0.007800025 0.011087718 0.013341992 0.013862308 0.016438796 0.018004067 0.021704537 0.025228270 0.026644458 0.027930097 0.030564676 0.032841876 0.033551306 0.034838413 0.035978467 0.037781774 0.042612352 0.042961738 0.045268304 0.047046938 0.048115841 0.051587097 0.051712364 0.053261819 0.053425723 0.056682282 0.059402106 0.061129512 0.063549800 0.066590386 0.069749637 0.070638114 0.072557276 0.075149287 0.076290788 0.076525137 0.079090222 0.080266184 0.081301094 0.085436085 0.091732170 0.095488333 0.098461894 0.101090660 0.107975824 0.111747005 0.111984611 0.112765365 0.115725927 0.127049962 0.130618595 0.133616314 0.136417604 0.138779485 0.144495153 0.149322967 0.150484468 0.153006634 0.159574743 0.161169423 0.164804731 0.172137295 0.176109657 0.181012759 0.194985474 0.204019089 0.207950484 0.217941766 0.227915070 0.236755091 0.255417154 0.271762111 0.274850236 0.301037304 0.351273528 0.376309970 0.399025243 0.425365936 0.481378067 0.512687662 0.545761551 0.585527943 0.595256732 0.623211537 0.629495452 0.702282904 0.739172222 0.745708848 0.767191940 0.768058289 0.771620887 0.784717729 0.789695343 0.794752542 0.795276406 0.797325447 0.801239091 0.828338679 0.832459827 0.834498169 0.838093966 0.844680691 0.857835898 0.875688159 0.888679094 0.892234543 0.907209540 0.908935263 0.922192861 0.928792182 0.931542165 0.935139333 1.064532917 1.125445835 1.290860861</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="-4.4598137" y3="-1.01569113" z3="0.97988535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77243841" y3="-0.08368921" z3="1.48592119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94134052" y3="-1.02702421" z3="-0.01416597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.36521584" y3="-0.96290896" z3="0.82307229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83967578" y3="-2.25758075" z3="1.78444119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6108702" y3="-3.15895397" z3="1.18786592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.93346981" y3="-2.27076175" z3="1.95055757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12752545" y3="-2.3841701" z3="3.13312499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.03451608" y3="-2.4343056" z3="2.9728514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.42085364" y3="-3.33320917" z3="3.61283627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43913033" y3="-1.23958562" z3="4.10757585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53627399" y3="-1.15650725" z3="4.22012505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05963725" y3="-0.2808411" z3="3.71993497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85573924" y3="-1.50293407" z3="5.46716769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66989254" y3="-2.18654719" z3="6.85632806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4836293" y3="-1.28142999" z3="8.11814523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74608859" y3="-0.27735679" z3="7.28477626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.05896512" y3="0.7615445" z3="7.50078369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2056128" y3="-0.2386301" z3="6.31953996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20384548" y3="-0.75311536" z3="8.38162376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5123416" y3="-1.79545206" z3="8.17165267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34280469" y3="-0.78579712" z3="9.34399944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44774431" y3="0.12144422" z3="8.53632131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13549836" y3="1.16349531" z3="8.73804161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9956341" y3="0.14759349" z3="7.57548103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.38409157" y3="-0.35302779" z3="9.64484708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73947789" y3="-1.38118753" z3="9.45263267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27071885" y3="0.29853637" z3="9.73085459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87205303" y3="-0.35562449" z3="10.62386651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33095664" y3="-2.51601296" z3="6.11890516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59072447" y3="-2.0990785" z3="7.12144226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96045808" y3="-0.64255" z3="6.10333608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6422812" y3="0.23383714" z3="5.52556731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43050897" y3="1.11401891" z3="10.1160928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88368294" y3="0.14656167" z3="9.84605519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16461581" y3="1.69551147" z3="10.70006305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56677615" y3="0.90208939" z3="10.77129199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.99212806" y3="1.88839669" z3="8.87558473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.87345072" y3="2.13141295" z3="8.25204262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.55929577" y3="2.85859184" z3="9.18009249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.94705778" y3="1.16225822" z3="8.01034109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.10916001" y3="0.83591518" z3="8.64935692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55373261" y3="1.86111084" z3="7.25305715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55442405" y3="-0.04034225" z3="7.31821791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.80295985" y3="-1.09305365" z3="7.98911858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27115449" y3="0.24857805" z3="6.51520638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4598,-1.0157,.9799;-4.7724,-.0837,1.4859;-4.9413,-1.027,-.0142;-3.3652,-.9629,.8231;-4.8397,-2.2576,1.7844;-4.6109,-3.159,1.1879;-5.9335,-2.2708,1.9506;-4.1275,-2.3842,3.1331;-3.0345,-2.4343,2.9729;-4.4209,-3.3332,3.6128;-4.4391,-1.2396,4.1076;-5.5363,-1.1565,4.2201;-4.0596,-.2808,3.7199;-3.8557,-1.5029,5.4672;-1.982,-1.1642,7.1395;-1.6699,-2.1865,6.8563;-2.4836,-1.2814,8.1181;-.7461,-.2774,7.2848;-1.059,.7615,7.5008;-.2056,-.2386,6.3195;.2038,-.7531,8.3816;.5123,-1.7955,8.1717;-.3428,-.7858,9.344;1.4477,.1214,8.5363;1.1355,1.1635,8.738;1.9956,.1476,7.5755;2.3841,-.353,9.6448;2.7395,-1.3812,9.4526;3.2707,.2985,9.7309;1.8721,-.3556,10.6239;-4.331,-2.516,6.1189;-4.5907,-2.0991,7.1214;-2.9605,-.6425,6.1033;-2.6423,.2338,5.5256;-5.4305,1.114,10.1161;-5.8837,.1466,9.8461;-6.1646,1.6955,10.7001;-4.5668,.9021,10.7713;-4.9921,1.8884,8.8756;-5.8735,2.1314,8.252;-4.5593,2.8586,9.1801;-3.9471,1.1623,8.0103;-3.1092,.8359,8.6494;-3.5537,1.8611,7.2531;-4.5544,-.0403,7.3182;-4.803,-1.0931,7.9891;-5.2712,.2486,6.5152;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263601033162</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">0.001563453800 0.000356285151 0.031098027906 0.008443367192</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">-0.102346825 -0.000343996 0.000118199 0.000207788 0.000231756 0.000302029 0.000409541 0.000950037 0.001084016 0.001289221 0.001770357 0.001999561 0.002830701 0.003133508 0.003225671 0.004067865 0.004815795 0.005519030 0.006113574 0.006830704 0.007803290 0.011088926 0.013342274 0.013861832 0.016443242 0.018014181 0.021707838 0.025228277 0.026644447 0.027931073 0.030564667 0.032858768 0.033558508 0.034839859 0.035979202 0.037782174 0.042617711 0.042961728 0.045268243 0.047060749 0.048115814 0.051587984 0.051712448 0.053261923 0.053425517 0.056681783 0.059403139 0.061129530 0.063553937 0.066593857 0.069761346 0.070640598 0.072557916 0.075151977 0.076295489 0.076537953 0.079091098 0.080265867 0.081301022 0.085437377 0.091733380 0.095488861 0.098465463 0.101098435 0.107980319 0.111746935 0.111984863 0.112765412 0.115726195 0.127051344 0.130618635 0.133616421 0.136419986 0.138779756 0.144495090 0.149322906 0.150490448 0.153006359 0.159574684 0.161175596 0.164807613 0.172202079 0.176114325 0.181341641 0.194985564 0.204029585 0.207949710 0.218012528 0.228082420 0.236752196 0.255493487 0.271805904 0.274861438 0.301041219 0.351652239 0.376316467 0.399026287 0.425774928 0.481519782 0.512690529 0.545783100 0.585580295 0.595353192 0.623281567 0.629531314 0.702349098 0.739172414 0.745794054 0.767191977 0.768058177 0.771621020 0.784941480 0.789697651 0.794859190 0.795281618 0.797325510 0.801239076 0.828561354 0.832467697 0.834508634 0.838097991 0.844681159 0.857841848 0.875734997 0.888679401 0.892234911 0.907210269 0.908937348 0.922195551 0.928793765 0.931542300 0.935139457 1.064536037 1.125446864 1.290862414</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="-4.44390984" y3="-1.01383277" z3="0.98335122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.76993361" y3="-0.08616095" z3="1.48615192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91474098" y3="-1.02781723" z3="-0.0146306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.34986009" y3="-0.95048223" z3="0.83772496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.81994597" y3="-2.25978102" z3="1.78329123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57977217" y3="-3.15845673" z3="1.18749229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.9145781" y3="-2.28152078" z3="1.94116898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.116736" y3="-2.38300439" z3="3.13684271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02194926" y3="-2.42431844" z3="2.98396038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40594848" y3="-3.33543373" z3="3.61273945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44400315" y3="-1.24202779" z3="4.11133091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5427038" y3="-1.16833347" z3="4.21870919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.07009487" y3="-0.27942723" z3="3.72692015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86429254" y3="-1.50263205" z3="5.47285686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9906534" y3="-1.16253385" z3="7.14477897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68112484" y3="-2.18623264" z3="6.86374262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49051142" y3="-1.27613616" z3="8.12471953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75278348" y3="-0.27776684" z3="7.28473398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.06317085" y3="0.76143134" z3="7.50294707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21712879" y3="-0.23917249" z3="6.31686058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20208343" y3="-0.75582172" z3="8.37611994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50789161" y3="-1.79839839" z3="8.16352963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33929102" y3="-0.78857311" z3="9.34136622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44800049" y3="0.11673286" z3="8.52450098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13853089" y3="1.15879394" z3="8.73022542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.98956517" y3="0.14403609" z3="7.56024178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39081556" y3="-0.3613233" z3="9.62576841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74340332" y3="-1.38956261" z3="9.42909343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27882182" y3="0.288789" z3="9.7072348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88527991" y3="-0.36527682" z3="10.60801335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34042153" y3="-2.51479914" z3="6.1253447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59897723" y3="-2.09755271" z3="7.12760582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96960988" y3="-0.64152468" z3="6.10875078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.65128392" y3="0.23419713" z3="5.53005832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43329714" y3="1.12011418" z3="10.1220623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8857106" y3="0.1515947" z3="9.85511456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16682295" y3="1.70184867" z3="10.70651925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56786829" y3="0.91083131" z3="10.77562704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.99881016" y3="1.8922615" z3="8.87897881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.88182585" y3="2.13299893" z3="8.25717312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.56641452" y3="2.86347439" z3="9.18044187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.95501508" y3="1.16549574" z3="8.01274984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.11563772" y3="0.84070597" z3="8.65056013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56358938" y3="1.86347488" z3="7.25371443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56270563" y3="-0.03842596" z3="7.32311625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.81053428" y3="-1.09033519" z3="7.99548728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2802194" y3="0.24922105" z3="6.52026101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4439,-1.0138,.9834;-4.7699,-.0862,1.4862;-4.9147,-1.0278,-.0146;-3.3499,-.9505,.8377;-4.8199,-2.2598,1.7833;-4.5798,-3.1585,1.1875;-5.9146,-2.2815,1.9412;-4.1167,-2.383,3.1368;-3.0219,-2.4243,2.984;-4.4059,-3.3354,3.6127;-4.444,-1.242,4.1113;-5.5427,-1.1683,4.2187;-4.0701,-.2794,3.7269;-3.8643,-1.5026,5.4729;-1.9907,-1.1625,7.1448;-1.6811,-2.1862,6.8637;-2.4905,-1.2761,8.1247;-.7528,-.2778,7.2847;-1.0632,.7614,7.5029;-.2171,-.2392,6.3169;.2021,-.7558,8.3761;.5079,-1.7984,8.1635;-.3393,-.7886,9.3414;1.448,.1167,8.5245;1.1385,1.1588,8.7302;1.9896,.144,7.5602;2.3908,-.3613,9.6258;2.7434,-1.3896,9.4291;3.2788,.2888,9.7072;1.8853,-.3653,10.608;-4.3404,-2.5148,6.1253;-4.599,-2.0976,7.1276;-2.9696,-.6415,6.1088;-2.6513,.2342,5.5301;-5.4333,1.1201,10.1221;-5.8857,.1516,9.8551;-6.1668,1.7018,10.7065;-4.5679,.9108,10.7756;-4.9988,1.8923,8.879;-5.8818,2.133,8.2572;-4.5664,2.8635,9.1804;-3.955,1.1655,8.0127;-3.1156,.8407,8.6506;-3.5636,1.8635,7.2537;-4.5627,-.0384,7.3231;-4.8105,-1.0903,7.9955;-5.2802,.2492,6.5203;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263613732285</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">0.000363123863 0.000081311627 0.026730227505 0.008429771779</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">-0.102347641 0.000026876 0.000087844 0.000153405 0.000210151 0.000300251 0.000360328 0.000909980 0.001091300 0.001289259 0.001531176 0.001807939 0.002704235 0.002873565 0.003195083 0.003873802 0.004832172 0.005519439 0.006128658 0.006832764 0.007810674 0.011091157 0.013341893 0.013856121 0.016451146 0.018035028 0.021715063 0.025228565 0.026644421 0.027934356 0.030564706 0.032892000 0.033575500 0.034843169 0.035981579 0.037783336 0.042630663 0.042961683 0.045267937 0.047089372 0.048115833 0.051589211 0.051711328 0.053258853 0.053424385 0.056682547 0.059408722 0.061129537 0.063564891 0.066601727 0.069797925 0.070646287 0.072558542 0.075153949 0.076303748 0.076565556 0.079092815 0.080266794 0.081301030 0.085439957 0.091735471 0.095490037 0.098471062 0.101111426 0.107988128 0.111747027 0.111985327 0.112765302 0.115726627 0.127051935 0.130619082 0.133616278 0.136425845 0.138780314 0.144494388 0.149322107 0.150500657 0.153006767 0.159574094 0.161187748 0.164812520 0.172302905 0.176120289 0.181874968 0.194986515 0.204048020 0.207944608 0.218083047 0.228277961 0.236751560 0.255565900 0.271861627 0.274872916 0.301051303 0.352099489 0.376322366 0.399028431 0.426272478 0.481688459 0.512693495 0.545801760 0.585627253 0.595446834 0.623366417 0.629580891 0.702435288 0.739173210 0.745855945 0.767192021 0.768058288 0.771621184 0.785175405 0.789701245 0.794941796 0.795289670 0.797325598 0.801239111 0.828812884 0.832473192 0.834518282 0.838105580 0.844681919 0.857850956 0.875793411 0.888679807 0.892235693 0.907211866 0.908940972 0.922201023 0.928795521 0.931562306 0.935139971 1.064542131 1.125449347 1.290865980</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="-4.42112623" y3="-1.01460098" z3="0.98468456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74839606" y3="-0.08700969" z3="1.486855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.88801076" y3="-1.02738068" z3="-0.01500635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.32654972" y3="-0.95195278" z3="0.84345424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80158176" y3="-2.26092361" z3="1.78215669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55524582" y3="-3.15963334" z3="1.18845165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89757444" y3="-2.28432189" z3="1.93162199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10870357" y3="-2.38232363" z3="3.1412487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.012063" y3="-2.4172948" z3="2.99689016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39636915" y3="-3.33740614" z3="3.61320986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45046961" y3="-1.24430598" z3="4.11534956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55061107" y3="-1.17922653" z3="4.21775915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08167685" y3="-0.27827691" z3="3.73374087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87417333" y3="-1.50195231" z3="5.47869316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99947278" y3="-1.16070424" z3="7.14878882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69221258" y3="-2.18541604" z3="6.86896442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49694955" y3="-1.27158198" z3="8.13025194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76001695" y3="-0.27747057" z3="7.28319162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.06829153" y3="0.76186242" z3="7.50389457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22943925" y3="-0.23861708" z3="6.3125388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2001336" y3="-0.75766635" z3="8.36886657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50371893" y3="-1.80030219" z3="8.15330304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33600864" y3="-0.79102117" z3="9.33699602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44772691" y3="0.11342484" z3="8.51132144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1404787" y3="1.15544386" z3="8.72070739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.98353753" y3="0.14185773" z3="7.54387148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39658714" y3="-0.36762865" z3="9.60606869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74711546" y3="-1.39579014" z3="9.40516082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.28563011" y3="0.28154379" z3="9.6836929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89672399" y3="-0.3731843" z3="10.59122263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35090579" y3="-2.51326252" z3="6.13210321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60761416" y3="-2.09593891" z3="7.13420919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97980747" y3="-0.64009514" z3="6.11388694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66179561" y3="0.23504083" z3="5.53413308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43717693" y3="1.12428037" z3="10.12916829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89125008" y3="0.15628367" z3="9.8631426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16896553" y3="1.70700755" z3="10.71483305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57087887" y3="0.91400416" z3="10.78125732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.00392474" y3="1.89576229" z3="8.88524693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.88770426" y3="2.13716029" z3="8.26478453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5702317" y3="2.86666403" z3="9.18588031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.96200115" y3="1.16808571" z3="8.01753524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.12149097" y3="0.8435624" z3="8.65401511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57178157" y3="1.86553544" z3="7.2573762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57101876" y3="-0.03622832" z3="7.32957035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.81804553" y3="-1.08774985" z3="8.00277127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28960065" y3="0.2510846" z3="6.52748783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4211,-1.0146,.9847;-4.7484,-.087,1.4869;-4.888,-1.0274,-.015;-3.3265,-.952,.8435;-4.8016,-2.2609,1.7822;-4.5552,-3.1596,1.1885;-5.8976,-2.2843,1.9316;-4.1087,-2.3823,3.1412;-3.0121,-2.4173,2.9969;-4.3964,-3.3374,3.6132;-4.4505,-1.2443,4.1153;-5.5506,-1.1792,4.2178;-4.0817,-.2783,3.7337;-3.8742,-1.502,5.4787;-1.9995,-1.1607,7.1488;-1.6922,-2.1854,6.869;-2.4969,-1.2716,8.1303;-.76,-.2775,7.2832;-1.0683,.7619,7.5039;-.2294,-.2386,6.3125;.2001,-.7577,8.3689;.5037,-1.8003,8.1533;-.336,-.791,9.337;1.4477,.1134,8.5113;1.1405,1.1554,8.7207;1.9835,.1419,7.5439;2.3966,-.3676,9.6061;2.7471,-1.3958,9.4052;3.2856,.2815,9.6837;1.8967,-.3732,10.5912;-4.3509,-2.5133,6.1321;-4.6076,-2.0959,7.1342;-2.9798,-.6401,6.1139;-2.6618,.235,5.5341;-5.4372,1.1243,10.1292;-5.8913,.1563,9.8631;-6.169,1.707,10.7148;-4.5709,.914,10.7813;-5.0039,1.8958,8.8852;-5.8877,2.1372,8.2648;-4.5702,2.8667,9.1859;-3.962,1.1681,8.0175;-3.1215,.8436,8.654;-3.5718,1.8655,7.2574;-4.571,-.0362,7.3296;-4.818,-1.0877,8.0028;-5.2896,.2511,6.5275;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263617985847</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">0.000458559447 0.000089145415 0.036437638852 0.008419258829</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">-0.102348010 -0.000073604 0.000044670 0.000119920 0.000217655 0.000250928 0.000342364 0.000899025 0.001106018 0.001290182 0.001529131 0.001812925 0.002731513 0.002871001 0.003194346 0.003871208 0.004831150 0.005519481 0.006131312 0.006832493 0.007810625 0.011090934 0.013341958 0.013857964 0.016451289 0.018038476 0.021715070 0.025228854 0.026644453 0.027934822 0.030564695 0.032890199 0.033575097 0.034843083 0.035981035 0.037783294 0.042631564 0.042961624 0.045267714 0.047089257 0.048115843 0.051588017 0.051713103 0.053266208 0.053428547 0.056680283 0.059409816 0.061132752 0.063565760 0.066601929 0.069806623 0.070647830 0.072559919 0.075155477 0.076303672 0.076565431 0.079087139 0.080266213 0.081299979 0.085438720 0.091735970 0.095490011 0.098471818 0.101111843 0.107991221 0.111746804 0.111985063 0.112765957 0.115726313 0.127052377 0.130618796 0.133615858 0.136426100 0.138780259 0.144495829 0.149324256 0.150500148 0.153002266 0.159574257 0.161185633 0.164811296 0.172308489 0.176123528 0.181886886 0.194986285 0.204058303 0.207963292 0.218011588 0.228218409 0.236741667 0.255559386 0.271854188 0.274864579 0.301041873 0.352126721 0.376319923 0.399032472 0.426265989 0.481678282 0.512693191 0.545793069 0.585616537 0.595434994 0.623366058 0.629579614 0.702432577 0.739173939 0.745870335 0.767192077 0.768057762 0.771621387 0.785177500 0.789701656 0.794934294 0.795287768 0.797326108 0.801238896 0.828797464 0.832481136 0.834519793 0.838105195 0.844681851 0.857851805 0.875743048 0.888676281 0.892234764 0.907202080 0.908941503 0.922197600 0.928787400 0.931563230 0.935138500 1.064542143 1.125450019 1.290865351</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.41810087" y3="-1.00814614" z3="0.99141067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.76794397" y3="-0.08844776" z3="1.49200806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.87399309" y3="-1.02702236" z3="-0.01302509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.32385827" y3="-0.92451684" z3="0.86178645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78266453" y3="-2.26343701" z3="1.78191036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51880818" y3="-3.15551686" z3="1.18627685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87867105" y3="-2.30500495" z3="1.92520221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09495351" y3="-2.37943406" z3="3.1440602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99754041" y3="-2.39973684" z3="3.00523942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37249126" y3="-3.3393303" z3="3.61207727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45555232" y3="-1.24862445" z3="4.11933025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5563641" y3="-1.19791433" z3="4.21726592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0970806" y3="-0.27752059" z3="3.74136141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88062625" y3="-1.50320505" z3="5.48380152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00558479" y3="-1.16003696" z3="7.15318431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70052485" y3="-2.18610881" z3="6.8759485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50236816" y3="-1.26727454" z3="8.13541694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76423475" y3="-0.27888052" z3="7.28404011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07014398" y3="0.7609012" z3="7.50600042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2366633" y3="-0.24067624" z3="6.31169391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19895903" y3="-0.76100409" z3="8.36629428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49964751" y3="-1.80421319" z3="8.14955074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33341798" y3="-0.79331532" z3="9.33651963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44893511" y3="0.10745824" z3="8.50370855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14482845" y3="1.14975677" z3="8.71607265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97977297" y3="0.13620338" z3="7.53354427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40270556" y3="-0.37693476" z3="9.5927321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75020741" y3="-1.40545322" z3="9.38857382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.2933742" y3="0.2704003" z3="9.66634304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90830668" y3="-0.3828696" z3="10.58059534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35730769" y3="-2.51355702" z3="6.13869745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61324775" y3="-2.09494034" z3="7.14031914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98588932" y3="-0.64058899" z3="6.11757899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66773201" y3="0.23361411" z3="5.53649658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4389822" y3="1.13188757" z3="10.13074543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89096467" y3="0.16183623" z3="9.86892008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17117853" y3="1.71466429" z3="10.71583298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57089056" y3="0.92622996" z3="10.7818397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01017935" y3="1.90010864" z3="8.8833249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.89579423" y3="2.13739129" z3="8.26398559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.57808057" y3="2.87295284" z3="9.17972739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.96858397" y3="1.1717255" z3="8.01583916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.12665146" y3="0.84986601" z3="8.65173895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58042274" y3="1.86773907" z3="7.2533452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57712353" y3="-0.03487665" z3="7.3315333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8233101" y3="-1.08483463" z3="8.00740796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29629607" y3="0.25002434" z3="6.52909491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4181,-1.0081,.9914;-4.7679,-.0884,1.492;-4.874,-1.027,-.013;-3.3239,-.9245,.8618;-4.7827,-2.2634,1.7819;-4.5188,-3.1555,1.1863;-5.8787,-2.305,1.9252;-4.095,-2.3794,3.1441;-2.9975,-2.3997,3.0052;-4.3725,-3.3393,3.6121;-4.4556,-1.2486,4.1193;-5.5564,-1.1979,4.2173;-4.0971,-.2775,3.7414;-3.8806,-1.5032,5.4838;-2.0056,-1.16,7.1532;-1.7005,-2.1861,6.8759;-2.5024,-1.2673,8.1354;-.7642,-.2789,7.284;-1.0701,.7609,7.506;-.2367,-.2407,6.3117;.199,-.761,8.3663;.4996,-1.8042,8.1496;-.3334,-.7933,9.3365;1.4489,.1075,8.5037;1.1448,1.1498,8.7161;1.9798,.1362,7.5335;2.4027,-.3769,9.5927;2.7502,-1.4055,9.3886;3.2934,.2704,9.6663;1.9083,-.3829,10.5806;-4.3573,-2.5136,6.1387;-4.6132,-2.0949,7.1403;-2.9859,-.6406,6.1176;-2.6677,.2336,5.5365;-5.439,1.1319,10.1307;-5.891,.1618,9.8689;-6.1712,1.7147,10.7158;-4.5709,.9262,10.7818;-5.0102,1.9001,8.8833;-5.8958,2.1374,8.264;-4.5781,2.873,9.1797;-3.9686,1.1717,8.0158;-3.1267,.8499,8.6517;-3.5804,1.8677,7.2533;-4.5771,-.0349,7.3315;-4.8233,-1.0848,8.0074;-5.2963,.25,6.5291;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263620040051</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">0.000136708151 0.000030592710 0.032009172672 0.007451544438</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003291683760 0.002194455840</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347734 0.000050912 0.000080772 0.000119822 0.000206696 0.000262202 0.000373341 0.000860402 0.001105629 0.001172293 0.001293506 0.001797187 0.002664194 0.002869498 0.003195269 0.003857246 0.004832396 0.005519329 0.006146368 0.006829645 0.007808893 0.011090367 0.013342091 0.013858220 0.016451004 0.018036601 0.021715433 0.025229049 0.026644445 0.027935331 0.030564704 0.032886304 0.033572648 0.034842999 0.035980897 0.037783304 0.042631361 0.042961593 0.045267473 0.047089709 0.048115817 0.051587385 0.051713241 0.053264677 0.053427578 0.056680861 0.059412821 0.061133168 0.063566826 0.066609354 0.069825009 0.070652273 0.072561193 0.075159730 0.076301188 0.076563791 0.079095714 0.080268412 0.081302702 0.085440083 0.091736075 0.095490269 0.098471953 0.101112837 0.107991635 0.111748383 0.111982249 0.112765365 0.115726677 0.127053601 0.130620693 0.133622300 0.136434840 0.138782606 0.144496147 0.149323626 0.150518295 0.153015655 0.159574196 0.161187012 0.164811793 0.172329506 0.176123590 0.181883658 0.194986642 0.204060394 0.207970576 0.218140564 0.228251728 0.236779447 0.255614031 0.271855070 0.274869587 0.301064136 0.352132743 0.376324302 0.399035843 0.426260102 0.481675191 0.512693499 0.545794635 0.585619402 0.595434427 0.623365901 0.629579951 0.702433855 0.739175916 0.745873627 0.767192086 0.768059379 0.771621537 0.785181331 0.789703042 0.794965123 0.795297419 0.797327709 0.801238980 0.828799348 0.832482566 0.834520759 0.838106219 0.844681998 0.857855539 0.875784211 0.888676504 0.892234630 0.907208403 0.908942399 0.922203909 0.928788940 0.931594345 0.935141332 1.064542375 1.125451895 1.290865546</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39369462" y3="-1.00878085" z3="0.99307301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74298138" y3="-0.087235" z3="1.49096379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84198391" y3="-1.02563276" z3="-0.01500566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29790175" y3="-0.93050286" z3="0.87198395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77072211" y3="-2.26207822" z3="1.78092735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50614664" y3="-3.15563389" z3="1.1876067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86816398" y3="-2.29843157" z3="1.91533509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09441865" y3="-2.3807264" z3="3.1486301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99586656" y3="-2.40374107" z3="3.01829076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37783636" y3="-3.340248" z3="3.61391529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45989682" y3="-1.2495735" z3="4.12189448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56119494" y3="-1.19994283" z3="4.21645539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10121921" y3="-0.27826929" z3="3.7443889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88797778" y3="-1.50242168" z3="5.48780146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01273256" y3="-1.15811114" z3="7.15667444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70996642" y3="-2.18530297" z3="6.88117669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50753912" y3="-1.26224077" z3="8.14019847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76979709" y3="-0.27861572" z3="7.28228027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07366524" y3="0.76176766" z3="7.50436166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2459009" y3="-0.24200686" z3="6.30792682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19697014" y3="-0.76100843" z3="8.36113939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49429151" y3="-1.80528987" z3="8.14491549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33108145" y3="-0.79032629" z3="9.33377111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44953627" y3="0.10473792" z3="8.49110849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.148872" y3="1.14821391" z3="8.70260008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97596077" y3="0.1301342" z3="7.51849574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40710373" y3="-0.3797137" z3="9.5767356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7509133" y3="-1.40960953" z3="9.37330182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.29978544" y3="0.26536232" z3="9.64465768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91735458" y3="-0.38208625" z3="10.56687011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36536373" y3="-2.51227934" z3="6.14297931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61998775" y3="-2.09404455" z3="7.14459361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9938933" y3="-0.63919795" z3="6.12158685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67593745" y3="0.23472323" z3="5.53997387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43973547" y3="1.13236118" z3="10.13823077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89012724" y3="0.16118413" z3="9.87831696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17161633" y3="1.71383061" z3="10.72501432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56941027" y3="0.9292433" z3="10.78692549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01621378" y3="1.90057307" z3="8.88914277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90410003" y3="2.13565323" z3="8.27238676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58528152" y3="2.8744155" z3="9.18365077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97574236" y3="1.17366566" z3="8.0190435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13171241" y3="0.85315933" z3="8.65283229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59047468" y3="1.87013173" z3="7.25551705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58429199" y3="-0.03371858" z3="7.33607478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82939513" y3="-1.08347698" z3="8.01254814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30430085" y3="0.25042716" z3="6.53406015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3937,-1.0088,.9931;-4.743,-.0872,1.491;-4.842,-1.0256,-.015;-3.2979,-.9305,.872;-4.7707,-2.2621,1.7809;-4.5061,-3.1556,1.1876;-5.8682,-2.2984,1.9153;-4.0944,-2.3807,3.1486;-2.9959,-2.4037,3.0183;-4.3778,-3.3402,3.6139;-4.4599,-1.2496,4.1219;-5.5612,-1.1999,4.2165;-4.1012,-.2783,3.7444;-3.888,-1.5024,5.4878;-2.0127,-1.1581,7.1567;-1.71,-2.1853,6.8812;-2.5075,-1.2622,8.1402;-.7698,-.2786,7.2823;-1.0737,.7618,7.5044;-.2459,-.242,6.3079;.197,-.761,8.3611;.4943,-1.8053,8.1449;-.3311,-.7903,9.3338;1.4495,.1047,8.4911;1.1489,1.1482,8.7026;1.976,.1301,7.5185;2.4071,-.3797,9.5767;2.7509,-1.4096,9.3733;3.2998,.2654,9.6447;1.9174,-.3821,10.5669;-4.3654,-2.5123,6.143;-4.62,-2.094,7.1446;-2.9939,-.6392,6.1216;-2.6759,.2347,5.54;-5.4397,1.1324,10.1382;-5.8901,.1612,9.8783;-6.1716,1.7138,10.725;-4.5694,.9292,10.7869;-5.0162,1.9006,8.8891;-5.9041,2.1357,8.2724;-4.5853,2.8744,9.1837;-3.9757,1.1737,8.019;-3.1317,.8532,8.6528;-3.5905,1.8701,7.2555;-4.5843,-.0337,7.3361;-4.8294,-1.0835,8.0125;-5.3043,.2504,6.5341;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263621304495</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">0.000142739577 0.000042098993 0.016422302606 0.004293018153</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003152594466 0.002101729644</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347527 0.000039639 0.000112653 0.000189927 0.000201178 0.000270951 0.000358853 0.000795041 0.001105589 0.001136864 0.001292518 0.001799515 0.002665246 0.002872129 0.003196113 0.003854641 0.004831276 0.005519714 0.006152385 0.006828968 0.007808205 0.011091254 0.013341854 0.013854677 0.016451045 0.018036707 0.021716480 0.025229505 0.026644421 0.027935381 0.030564680 0.032885302 0.033572227 0.034842931 0.035981723 0.037783336 0.042633207 0.042961673 0.045267465 0.047093459 0.048115955 0.051592911 0.051713304 0.053264692 0.053428417 0.056673585 0.059413129 0.061148994 0.063572928 0.066608069 0.069861100 0.070652991 0.072561505 0.075156598 0.076307501 0.076565400 0.079089578 0.080268021 0.081302738 0.085440511 0.091735952 0.095490174 0.098472484 0.101112876 0.107990041 0.111750459 0.111980554 0.112765160 0.115726635 0.127053523 0.130620547 0.133622848 0.136444429 0.138783822 0.144497680 0.149326765 0.150522972 0.153016722 0.159574869 0.161187062 0.164812228 0.172340235 0.176125560 0.181888942 0.194985729 0.204061500 0.207986067 0.218136039 0.228264904 0.236788192 0.255608900 0.271860941 0.274884269 0.301061422 0.352135832 0.376326078 0.399039627 0.426260066 0.481675477 0.512694774 0.545792471 0.585616977 0.595432730 0.623371470 0.629584034 0.702435621 0.739176547 0.745873044 0.767193135 0.768074539 0.771624050 0.785182993 0.789705820 0.794963407 0.795308316 0.797331824 0.801239877 0.828812591 0.832481615 0.834520463 0.838116196 0.844682092 0.857862819 0.875786760 0.888684590 0.892235920 0.907207350 0.908944715 0.922206051 0.928789363 0.931601469 0.935144141 1.064542460 1.125452369 1.290870178</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.38766577" y3="-1.00989931" z3="0.99315424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73782308" y3="-0.08892506" z3="1.49100529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.83658252" y3="-1.02749253" z3="-0.01446727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29233193" y3="-0.93005179" z3="0.87123855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76237208" y3="-2.26354774" z3="1.7815975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49387024" y3="-3.15667257" z3="1.18959357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85982427" y3="-2.30331413" z3="1.91401455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08837664" y3="-2.37887052" z3="3.15067767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98950955" y3="-2.39456411" z3="3.02271127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36652015" y3="-3.34059852" z3="3.61456224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4633267" y3="-1.25113913" z3="4.12431039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56495784" y3="-1.20894433" z3="4.21690535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11011772" y3="-0.27719543" z3="3.74850476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89194649" y3="-1.50220421" z3="5.49071773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01553781" y3="-1.15740654" z3="7.15783028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71276771" y3="-2.18448246" z3="6.88178584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50955157" y3="-1.26186842" z3="8.14176559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77259617" y3="-0.27771104" z3="7.28255275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07614614" y3="0.7619691" z3="7.50832127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25125891" y3="-0.23824192" z3="6.30692683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19716287" y3="-0.76292629" z3="8.35730229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49538104" y3="-1.80593159" z3="8.13605132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32867173" y3="-0.79699288" z3="9.33103432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44890364" y3="0.10418237" z3="8.48798149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14744273" y3="1.14604267" z3="8.70631184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97220433" y3="0.13583101" z3="7.51381386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.41058314" y3="-0.38483392" z3="9.56770858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75566752" y3="-1.41284709" z3="9.35687952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.30229054" y3="0.2617195" z3="9.63686883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92374971" y3="-0.39423779" z3="10.55931087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36890558" y3="-2.51178381" z3="6.14666119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62270827" y3="-2.09330384" z3="7.14812936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99762816" y3="-0.63858188" z3="6.12361162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.68011922" y3="0.23509079" z3="5.54137578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4451279" y3="1.13605119" z3="10.13876171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89844821" y3="0.1662992" z3="9.8778566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17593865" y3="1.71963803" z3="10.72479066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57620406" y3="0.92970395" z3="10.78866168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01748819" y3="1.90375779" z3="8.89053005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90387114" y3="2.14141039" z3="8.27228183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58441995" y3="2.87649619" z3="9.18613444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.9773709" y3="1.17474425" z3="8.02179827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13424306" y3="0.85343242" z3="8.6564878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59055639" y3="1.87031284" z3="7.2581631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58693314" y3="-0.03248808" z3="7.33929971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83176961" y3="-1.08210169" z3="8.01609105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30738209" y3="0.25181422" z3="6.53774568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3877,-1.0099,.9932;-4.7378,-.0889,1.491;-4.8366,-1.0275,-.0145;-3.2923,-.9301,.8712;-4.7624,-2.2635,1.7816;-4.4939,-3.1567,1.1896;-5.8598,-2.3033,1.914;-4.0884,-2.3789,3.1507;-2.9895,-2.3946,3.0227;-4.3665,-3.3406,3.6146;-4.4633,-1.2511,4.1243;-5.565,-1.2089,4.2169;-4.1101,-.2772,3.7485;-3.8919,-1.5022,5.4907;-2.0155,-1.1574,7.1578;-1.7128,-2.1845,6.8818;-2.5096,-1.2619,8.1418;-.7726,-.2777,7.2826;-1.0761,.762,7.5083;-.2513,-.2382,6.3069;.1972,-.7629,8.3573;.4954,-1.8059,8.1361;-.3287,-.797,9.331;1.4489,.1042,8.488;1.1474,1.146,8.7063;1.9722,.1358,7.5138;2.4106,-.3848,9.5677;2.7557,-1.4128,9.3569;3.3023,.2617,9.6369;1.9237,-.3942,10.5593;-4.3689,-2.5118,6.1467;-4.6227,-2.0933,7.1481;-2.9976,-.6386,6.1236;-2.6801,.2351,5.5414;-5.4451,1.1361,10.1388;-5.8984,.1663,9.8779;-6.1759,1.7196,10.7248;-4.5762,.9297,10.7887;-5.0175,1.9038,8.8905;-5.9039,2.1414,8.2723;-4.5844,2.8765,9.1861;-3.9774,1.1747,8.0218;-3.1342,.8534,8.6565;-3.5906,1.8703,7.2582;-4.5869,-.0325,7.3393;-4.8318,-1.0821,8.0161;-5.3074,.2518,6.5377;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263621098765</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">0.000150082114 0.000040165286 0.023739857057 0.006318515003</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002998358609 0.001998905739</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347560 -0.000001229 0.000116728 0.000148831 0.000197397 0.000292345 0.000424789 0.000841417 0.001107100 0.001134193 0.001292162 0.001799558 0.002667021 0.002872656 0.003196549 0.003855897 0.004828454 0.005519787 0.006149675 0.006829318 0.007808123 0.011090922 0.013341603 0.013852971 0.016451136 0.018036633 0.021716352 0.025229652 0.026644427 0.027935564 0.030564738 0.032885636 0.033572717 0.034842864 0.035981774 0.037783344 0.042632623 0.042961587 0.045267228 0.047093811 0.048115954 0.051592771 0.051713578 0.053264929 0.053428451 0.056672856 0.059415040 0.061150074 0.063572312 0.066611638 0.069864649 0.070653433 0.072561502 0.075156686 0.076306882 0.076565457 0.079090530 0.080268348 0.081304503 0.085440308 0.091735935 0.095490343 0.098472359 0.101113266 0.107990155 0.111750944 0.111981537 0.112765075 0.115727164 0.127054698 0.130621480 0.133627718 0.136448589 0.138784410 0.144497971 0.149326212 0.150530189 0.153019860 0.159574739 0.161187184 0.164812354 0.172338105 0.176126163 0.181888553 0.194987975 0.204063367 0.207996824 0.218196501 0.228273011 0.236816121 0.255639501 0.271867894 0.274883886 0.301065882 0.352156299 0.376327781 0.399047222 0.426267062 0.481685064 0.512695223 0.545796100 0.585635073 0.595443171 0.623374416 0.629583912 0.702435354 0.739180774 0.745885424 0.767193009 0.768077127 0.771624277 0.785188335 0.789708220 0.794989018 0.795333230 0.797335722 0.801239998 0.828813520 0.832481920 0.834520710 0.838118477 0.844681996 0.857875406 0.875801454 0.888682892 0.892235269 0.907210913 0.908945006 0.922214895 0.928789985 0.931605192 0.935143773 1.064542566 1.125452899 1.290868346</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39681033" y3="-1.01159256" z3="0.98960701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73819303" y3="-0.08757668" z3="1.48805891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.85049339" y3="-1.02713159" z3="-0.01589658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30147685" y3="-0.93955313" z3="0.8625615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77676525" y3="-2.26172753" z3="1.78121837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5176101" y3="-3.15750097" z3="1.18891506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87390431" y3="-2.29335941" z3="1.91895224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09714134" y3="-2.38037946" z3="3.14723088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99902466" y3="-2.40484959" z3="3.01404685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38058895" y3="-3.33920484" z3="3.61387795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45885859" y3="-1.24836381" z3="4.12081124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55991063" y3="-1.19666867" z3="4.21692245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09899317" y3="-0.27774106" z3="3.74271542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88595647" y3="-1.50204185" z3="5.48619093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70671919" y3="-2.18504478" z3="6.87811659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50562491" y3="-1.2643049" z3="8.13804042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76832573" y3="-0.27804414" z3="7.28220355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07310644" y3="0.76202819" z3="7.50442022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24329399" y3="-0.24059982" z3="6.30848731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1973336" y3="-0.76024938" z3="8.36204479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49613451" y3="-1.8040207" z3="8.1453261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44872636" y3="0.10692415" z3="8.49488892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14653649" y3="1.14989863" z3="8.70673624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97691849" y3="0.13374202" z3="7.52323886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40475458" y3="-0.37729056" z3="9.58186327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75013759" y3="-1.40660501" z3="9.37809541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.29656579" y3="0.26890808" z3="9.65214684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9130085" y3="-0.38120268" z3="10.57105685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36300615" y3="-2.51225807" z3="6.14105936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61782978" y3="-2.09431263" z3="7.14284221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99175679" y3="-0.63907561" z3="6.12015996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67395677" y3="0.23514259" z3="5.53890836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89144701" y3="0.16043046" z3="9.87563905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17049537" y3="1.7125938" z3="10.72425118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.56979009" y3="0.92463351" z3="10.7864855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01323867" y3="1.89976127" z3="8.88956936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90018118" y3="2.13706408" z3="8.27209862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58103232" y3="2.87262973" z3="9.18583821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97287968" y3="1.1725056" z3="8.01963504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.12956901" y3="0.85078414" z3="8.65382924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58648263" y3="1.86925524" z3="7.25689336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5819409" y3="-0.03400037" z3="7.33548218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82734027" y3="-1.08427225" z3="8.0111224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30182193" y3="0.2510594" z3="6.53371384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3968,-1.0116,.9896;-4.7382,-.0876,1.4881;-4.8505,-1.0271,-.0159;-3.3015,-.9396,.8626;-4.7768,-2.2617,1.7812;-4.5176,-3.1575,1.1889;-5.8739,-2.2934,1.919;-4.0971,-2.3804,3.1472;-2.999,-2.4048,3.014;-4.3806,-3.3392,3.6139;-4.4589,-1.2484,4.1208;-5.5599,-1.1967,4.2169;-4.099,-.2777,3.7427;-3.886,-1.502,5.4862;-2.0105,-1.1585,7.1548;-1.7067,-2.185,6.8781;-2.5056,-1.2643,8.138;-.7683,-.278,7.2822;-1.0731,.762,7.5044;-.2433,-.2406,6.3085;.1973,-.7602,8.362;.4961,-1.804,8.1453;-.3323,-.7911,9.3338;1.4487,.1069,8.4949;1.1465,1.1499,8.7067;1.9769,.1337,7.5232;2.4048,-.3773,9.5819;2.7501,-1.4066,9.3781;3.2966,.2689,9.6521;1.913,-.3812,10.5711;-4.363,-2.5123,6.1411;-4.6178,-2.0943,7.1428;-2.9918,-.6391,6.1202;-2.674,.2351,5.5389;-5.4393,1.1305,10.1373;-5.8914,.1604,9.8756;-6.1705,1.7126,10.7243;-4.5698,.9246,10.7865;-5.0132,1.8998,8.8896;-5.9002,2.1371,8.2721;-4.581,2.8726,9.1858;-3.9729,1.1725,8.0196;-3.1296,.8508,8.6538;-3.5865,1.8693,7.2569;-4.5819,-.034,7.3355;-4.8273,-1.0843,8.0111;-5.3018,.2511,6.5337;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263621251509</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">0.000140152480 0.000029355059 0.012050580523 0.003469903650</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003210788711 0.002140525807</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347432 0.000053490 0.000088517 0.000178351 0.000197319 0.000293351 0.000452694 0.000929655 0.001102228 0.001158853 0.001292171 0.001798718 0.002657921 0.002873105 0.003196719 0.003855242 0.004829175 0.005519580 0.006152161 0.006829399 0.007807804 0.011090839 0.013341577 0.013851603 0.016451255 0.018036282 0.021716110 0.025229707 0.026644419 0.027935501 0.030564781 0.032887250 0.033572939 0.034842925 0.035982044 0.037783319 0.042632794 0.042961611 0.045267335 0.047093674 0.048115958 0.051592000 0.051713592 0.053264861 0.053428235 0.056675209 0.059415663 0.061149819 0.063572342 0.066611953 0.069862731 0.070652375 0.072561602 0.075156956 0.076306678 0.076565558 0.079090585 0.080268348 0.081305624 0.085440201 0.091735859 0.095490321 0.098472400 0.101113306 0.107989451 0.111751179 0.111981782 0.112764905 0.115727374 0.127055190 0.130621737 0.133630036 0.136451376 0.138784664 0.144497594 0.149325730 0.150531676 0.153020805 0.159574703 0.161189670 0.164812171 0.172339498 0.176126575 0.181887111 0.194989402 0.204063960 0.208001209 0.218204117 0.228269964 0.236825938 0.255646869 0.271871789 0.274882659 0.301064153 0.352167434 0.376328142 0.399049531 0.426276328 0.481695569 0.512696355 0.545800949 0.585655374 0.595465995 0.623385823 0.629585363 0.702436933 0.739181711 0.745897006 0.767193113 0.768077477 0.771624306 0.785196189 0.789709337 0.795000461 0.795339209 0.797338569 0.801240052 0.828843842 0.832482525 0.834521061 0.838118777 0.844682069 0.857878376 0.875805577 0.888683275 0.892235763 0.907225670 0.908946469 0.922217128 0.928790024 0.931607313 0.935144004 1.064542810 1.125454992 1.290868575</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39014737" y3="-1.01053602" z3="0.9922107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73687042" y3="-0.08782155" z3="1.48958484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.83919588" y3="-1.02714631" z3="-0.01551156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29431615" y3="-0.93494019" z3="0.87018434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76933143" y3="-2.262415" z3="1.78128589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50555952" y3="-3.15681231" z3="1.18910236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86677886" y3="-2.29727481" z3="1.91507017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09409208" y3="-2.38054871" z3="3.14949426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99553416" y3="-2.40342855" z3="3.02005105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.37776496" y3="-3.3399436" z3="3.61492122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46049599" y3="-1.24929895" z3="4.12216692">
                           <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="a13" x3="-4.10212708" y3="-0.27796032" z3="3.74454643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88895775" y3="-1.5017027" z3="5.48829913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01359658" y3="-1.1574384" z3="7.15698831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71071056" y3="-2.18451763" z3="6.88114378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50829478" y3="-1.26191215" z3="8.14056268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77071697" y3="-0.27778959" z3="7.28266391">
                           <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="-0.24769508" y3="-0.2397422" z3="6.30788454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19716898" y3="-0.76143548" z3="8.35989225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49510689" y3="-1.80506939" z3="8.14138674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33013199" y3="-0.79306902" z3="9.33288557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44920144" y3="0.10514063" z3="8.49056922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14796106" y3="1.14780012" z3="8.70519941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97442752" y3="0.13358563" z3="7.51737514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40849184" y3="-0.38127929" z3="9.5736667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75318116" y3="-1.41019606" z3="9.36682549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.30055413" y3="0.26470254" z3="9.64242165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91985786" y3="-0.38709803" z3="10.56435818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36629441" y3="-2.51159778" z3="6.14345501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62083201" y3="-2.09350405" z3="7.14507143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99494328" y3="-0.63842104" z3="6.12211583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67705728" y3="0.23553499" z3="5.54051469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44114103" y3="1.13264109" z3="10.13904074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89200873" y3="0.16171975" z3="9.87875357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17284057" y3="1.71429434" z3="10.72586744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57099784" y3="0.92886799" z3="10.78788288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01702822" y3="1.90111793" z3="8.89022851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90471135" y3="2.13670827" z3="8.27328149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58578943" y3="2.87476027" z3="9.18514779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97658149" y3="1.17414093" z3="8.02015676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.132717" y3="0.85334263" z3="8.65405211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5910494" y3="1.87068832" z3="7.25680919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58525116" y3="-0.03306343" z3="7.33693038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83030423" y3="-1.08295909" z3="8.01321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30526768" y3="0.25125784" z3="6.53498835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3901,-1.0105,.9922;-4.7369,-.0878,1.4896;-4.8392,-1.0271,-.0155;-3.2943,-.9349,.8702;-4.7693,-2.2624,1.7813;-4.5056,-3.1568,1.1891;-5.8668,-2.2973,1.9151;-4.0941,-2.3805,3.1495;-2.9955,-2.4034,3.0201;-4.3778,-3.3399,3.6149;-4.4605,-1.2493,4.1222;-5.5617,-1.2003,4.2162;-4.1021,-.278,3.7445;-3.889,-1.5017,5.4883;-2.0136,-1.1574,7.157;-1.7107,-2.1845,6.8811;-2.5083,-1.2619,8.1406;-.7707,-.2778,7.2827;-1.0746,.7622,7.5064;-.2477,-.2397,6.3079;.1972,-.7614,8.3599;.4951,-1.8051,8.1414;-.3301,-.7931,9.3329;1.4492,.1051,8.4906;1.148,1.1478,8.7052;1.9744,.1336,7.5174;2.4085,-.3813,9.5737;2.7532,-1.4102,9.3668;3.3006,.2647,9.6424;1.9199,-.3871,10.5644;-4.3663,-2.5116,6.1435;-4.6208,-2.0935,7.1451;-2.9949,-.6384,6.1221;-2.6771,.2355,5.5405;-5.4411,1.1326,10.139;-5.892,.1617,9.8788;-6.1728,1.7143,10.7259;-4.571,.9289,10.7879;-5.017,1.9011,8.8902;-5.9047,2.1367,8.2733;-4.5858,2.8748,9.1851;-3.9766,1.1741,8.0202;-3.1327,.8533,8.6541;-3.591,1.8707,7.2568;-4.5853,-.0331,7.3369;-4.8303,-1.083,8.0132;-5.3053,.2513,6.535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263621501139</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">0.000064282848 0.000015324132 0.013622317051 0.004362730648</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.007000312076 0.004666874717</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347106 -0.000009347 0.000043662 0.000146180 0.000216005 0.000269234 0.000452249 0.000948249 0.001099961 0.001174655 0.001290313 0.001806249 0.002733828 0.002905768 0.003215391 0.003854270 0.004858623 0.005518605 0.006255566 0.006830803 0.007811337 0.011092933 0.013340513 0.013828307 0.016449586 0.018031826 0.021714325 0.025228987 0.026644402 0.027938398 0.030564769 0.032896835 0.033574068 0.034845832 0.035982873 0.037783071 0.042653565 0.042961995 0.045268207 0.047113958 0.048116315 0.051592267 0.051714005 0.053270045 0.053436504 0.056657497 0.059444622 0.061152832 0.063587194 0.066619542 0.070054486 0.070631320 0.072559410 0.075149391 0.076306689 0.076563911 0.079072640 0.080271738 0.081299082 0.085443074 0.091735295 0.095494899 0.098477987 0.101115504 0.107981257 0.111752516 0.111970003 0.112765820 0.115727863 0.127061711 0.130638448 0.133657675 0.136516686 0.138797202 0.144515609 0.149343226 0.150583462 0.153024793 0.159582592 0.161189459 0.164812550 0.172358727 0.176132207 0.181898044 0.194985556 0.204065339 0.208030239 0.218171059 0.228339675 0.236879981 0.255587811 0.271886389 0.274952904 0.301066166 0.352179895 0.376361151 0.399054197 0.426281587 0.481698110 0.512700047 0.545799946 0.585667952 0.595473940 0.623401203 0.629593906 0.702445143 0.739182043 0.745930524 0.767193351 0.768080916 0.771624496 0.785200089 0.789714558 0.795047071 0.795417967 0.797340399 0.801240409 0.828858398 0.832483439 0.834523759 0.838134463 0.844683516 0.857901592 0.875784553 0.888684884 0.892237531 0.907257575 0.908959546 0.922216252 0.928790040 0.931716029 0.935159634 1.064544085 1.125456069 1.290899290</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39722688" y3="-1.01301746" z3="0.99126554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74860957" y3="-0.09198815" z3="1.48841765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84875577" y3="-1.03374307" z3="-0.01523871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30223763" y3="-0.93064597" z3="0.86642748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76687465" y3="-2.26610906" z3="1.78304058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49795998" y3="-3.15956819" z3="1.1918004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86382223" y3="-2.30837769" z3="1.9186561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08824443" y3="-2.37780797" z3="3.15008742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98986605" y3="-2.39278274" z3="3.0185963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36414264" y3="-3.33889696" z3="3.61671434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46046275" y3="-1.24861473" z3="4.12305757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56186282" y3="-1.20558611" z3="4.21723906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10712723" y3="-0.27525363" z3="3.74586726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88744191" y3="-1.49947112" z3="5.48895391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0121332" y3="-1.15420586" z3="7.15700058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70826361" y3="-2.18072074" z3="6.8801197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50705626" y3="-1.26028029" z3="8.14029286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.769737" y3="-0.27410249" z3="7.28458624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.07381586" y3="0.7650039" z3="7.51228662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24738183" y3="-0.23248161" z3="6.30958532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19905349" y3="-0.76159814" z3="8.35936706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4959438" y3="-1.80475594" z3="8.13726338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32719669" y3="-0.79599248" z3="9.33281135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45207326" y3="0.10321588" z3="8.49161024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15233339" y3="1.14530792" z3="8.7109564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9758712" y3="0.13504889" z3="7.51776135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.41249165" y3="-0.38886697" z3="9.57124666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75547039" y3="-1.41738551" z3="9.35968922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.30552434" y3="0.2555621" z3="9.64117436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92550509" y3="-0.39811839" z3="10.56270721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36283605" y3="-2.51009148" z3="6.14444792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61817619" y3="-2.09201377" z3="7.14588006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99391187" y3="-0.63535649" z3="6.12237687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67701856" y3="0.23913667" z3="5.54102098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.45077584" y3="1.1338018" z3="10.13510957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90458197" y3="0.16518244" z3="9.87120925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.18238985" y3="1.71711787" z3="10.72038404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.58391753" y3="0.92511097" z3="10.78682669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01899525" y3="1.90341676" z3="8.889523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90340393" y3="2.14264825" z3="8.26921381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58631285" y3="2.87533394" z3="9.18814221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97683779" y3="1.17554904" z3="8.02223851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13479471" y3="0.85399449" z3="8.65820273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58890791" y3="1.87193271" z3="7.25993973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58473943" y3="-0.03140758" z3="7.33788671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8292189" y3="-1.08177642" z3="8.01364019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.304713" y3="0.25299067" z3="6.53596613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3972,-1.013,.9913;-4.7486,-.092,1.4884;-4.8488,-1.0337,-.0152;-3.3022,-.9306,.8664;-4.7669,-2.2661,1.783;-4.498,-3.1596,1.1918;-5.8638,-2.3084,1.9187;-4.0882,-2.3778,3.1501;-2.9899,-2.3928,3.0186;-4.3641,-3.3389,3.6167;-4.4605,-1.2486,4.1231;-5.5619,-1.2056,4.2172;-4.1071,-.2753,3.7459;-3.8874,-1.4995,5.489;-2.0121,-1.1542,7.157;-1.7083,-2.1807,6.8801;-2.5071,-1.2603,8.1403;-.7697,-.2741,7.2846;-1.0738,.765,7.5123;-.2474,-.2325,6.3096;.1991,-.7616,8.3594;.4959,-1.8048,8.1373;-.3272,-.796,9.3328;1.4521,.1032,8.4916;1.1523,1.1453,8.711;1.9759,.135,7.5178;2.4125,-.3889,9.5712;2.7555,-1.4174,9.3597;3.3055,.2556,9.6412;1.9255,-.3981,10.5627;-4.3628,-2.5101,6.1444;-4.6182,-2.092,7.1459;-2.9939,-.6354,6.1224;-2.677,.2391,5.541;-5.4508,1.1338,10.1351;-5.9046,.1652,9.8712;-6.1824,1.7171,10.7204;-4.5839,.9251,10.7868;-5.019,1.9034,8.8895;-5.9034,2.1426,8.2692;-4.5863,2.8753,9.1881;-3.9768,1.1755,8.0222;-3.1348,.854,8.6582;-3.5889,1.8719,7.2599;-4.5847,-.0314,7.3379;-4.8292,-1.0818,8.0136;-5.3047,.253,6.536;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263620388050</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">0.000171489900 0.000033955834 0.012449590344 0.004180718630</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002624061244 0.001749374162</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102347078 0.000046359 0.000080227 0.000183407 0.000217036 0.000304195 0.000452046 0.000973287 0.001101295 0.001177742 0.001292402 0.001805877 0.002746355 0.002910199 0.003216529 0.003855837 0.004861954 0.005518337 0.006265840 0.006831281 0.007811326 0.011092613 0.013344021 0.013830286 0.016450073 0.018032042 0.021714245 0.025228971 0.026644436 0.027939135 0.030564776 0.032897330 0.033574570 0.034846243 0.035982963 0.037783053 0.042657460 0.042962080 0.045268504 0.047116729 0.048116290 0.051592330 0.051714116 0.053271050 0.053437871 0.056656263 0.059445682 0.061152810 0.063596105 0.066619503 0.070059802 0.070631891 0.072559447 0.075149139 0.076306658 0.076568331 0.079071584 0.080271674 0.081298679 0.085444274 0.091735877 0.095497903 0.098479659 0.101116931 0.107981087 0.111752844 0.111969913 0.112765835 0.115728166 0.127067117 0.130640274 0.133667325 0.136553825 0.138801420 0.144517140 0.149343109 0.150591711 0.153025864 0.159582982 0.161189932 0.164812907 0.172359860 0.176132558 0.181901076 0.194985718 0.204066537 0.208029476 0.218166455 0.228335719 0.236879610 0.255587148 0.271886465 0.274952027 0.301075433 0.352181463 0.376361869 0.399054165 0.426283873 0.481701093 0.512700148 0.545800650 0.585672013 0.595474959 0.623405524 0.629594517 0.702445593 0.739184350 0.745941465 0.767193469 0.768083347 0.771624700 0.785202092 0.789715022 0.795074256 0.795421248 0.797344019 0.801240444 0.828858291 0.832491695 0.834528647 0.838135372 0.844683580 0.857901614 0.875782948 0.888685569 0.892237645 0.907274358 0.908959402 0.922218137 0.928790288 0.931767352 0.935162947 1.064547636 1.125457130 1.290899352</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="-4.39168163" y3="-1.01055675" z3="0.99201987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73812118" y3="-0.08799894" z3="1.48976972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84169476" y3="-1.02717299" z3="-0.01522033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.29606775" y3="-0.93466133" z3="0.86895701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76990086" y3="-2.26251326" z3="1.78143755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50638837" y3="-3.15691702" z3="1.18908629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86725933" y3="-2.29761075" z3="1.91611155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09363772" y3="-2.38033485" z3="3.14917581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99514793" y3="-2.40267877" z3="3.01894582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3764988" y3="-3.33985898" z3="3.6147751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45998676" y3="-1.24926479" z3="4.12209112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56125586" y3="-1.20030058" z3="4.21629974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10175488" y3="-0.27783432" z3="3.74456561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88838124" y3="-1.50174028" z3="5.48817574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01323051" y3="-1.15737425" z3="7.15698496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71032455" y3="-2.18445269" z3="6.88117167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50798146" y3="-1.26184983" z3="8.14052349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77038229" y3="-0.27773173" z3="7.28273632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.0742451" y3="0.76231382" z3="7.50636997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24722726" y3="-0.23978063" z3="6.30803303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19728543" y3="-0.76135887" z3="8.36015876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.49514096" y3="-1.80505119" z3="8.14181336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33019605" y3="-0.79283563" z3="9.333057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44938784" y3="0.10506297" z3="8.49099137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14822564" y3="1.14780987" z3="8.70532871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.97488981" y3="0.13322856" z3="7.51793566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.40828327" y3="-0.38131195" z3="9.57447684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75284575" y3="-1.41033837" z3="9.36795194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.3004422" y3="0.264509" z3="9.64337861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91933585" y3="-0.3868405" z3="10.56502254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36564851" y3="-2.51169019" z3="6.14330717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62034194" y3="-2.09359091" z3="7.14489294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9945089" y3="-0.6383835" z3="6.12206003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6766577" y3="0.23560885" z3="5.54049689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.44145271" y3="1.13253386" z3="10.13854211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8925699" y3="0.16175994" z3="9.87799417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.17309946" y3="1.71431524" z3="10.72531666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.57146794" y3="0.92836754" z3="10.78753715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.0168781" y3="1.90113569" z3="8.88993753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90438412" y3="2.13700876" z3="8.27278906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58549523" y3="2.87466824" z3="9.18510849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.97634738" y3="1.17410094" z3="8.02001834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.13255791" y3="0.85330623" z3="8.65402558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59071285" y3="1.8706387" z3="7.25670914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58493581" y3="-0.0331261" z3="7.33673953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82999099" y3="-1.08304183" z3="8.01299883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30490705" y3="0.25117083" z3="6.53475339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3917,-1.0106,.992;-4.7381,-.088,1.4898;-4.8417,-1.0272,-.0152;-3.2961,-.9347,.869;-4.7699,-2.2625,1.7814;-4.5064,-3.1569,1.1891;-5.8673,-2.2976,1.9161;-4.0936,-2.3803,3.1492;-2.9951,-2.4027,3.0189;-4.3765,-3.3399,3.6148;-4.46,-1.2493,4.1221;-5.5613,-1.2003,4.2163;-4.1018,-.2778,3.7446;-3.8884,-1.5017,5.4882;-2.0132,-1.1574,7.157;-1.7103,-2.1845,6.8812;-2.508,-1.2618,8.1405;-.7704,-.2777,7.2827;-1.0742,.7623,7.5064;-.2472,-.2398,6.308;.1973,-.7614,8.3602;.4951,-1.8051,8.1418;-.3302,-.7928,9.3331;1.4494,.1051,8.491;1.1482,1.1478,8.7053;1.9749,.1332,7.5179;2.4083,-.3813,9.5745;2.7528,-1.4103,9.368;3.3004,.2645,9.6434;1.9193,-.3868,10.565;-4.3656,-2.5117,6.1433;-4.6203,-2.0936,7.1449;-2.9945,-.6384,6.1221;-2.6767,.2356,5.5405;-5.4415,1.1325,10.1385;-5.8926,.1618,9.878;-6.1731,1.7143,10.7253;-4.5715,.9284,10.7875;-5.0169,1.9011,8.8899;-5.9044,2.137,8.2728;-4.5855,2.8747,9.1851;-3.9763,1.1741,8.02;-3.1326,.8533,8.654;-3.5907,1.8706,7.2567;-4.5849,-.0331,7.3367;-4.83,-1.083,8.013;-5.3049,.2512,6.5348;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263621525188</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">-824.81279390 20.12510314 30.26459592 34.61447446 42.44933722 56.32427090 61.63646876 79.56470712 102.94946953 109.51496181 129.98183399 134.98841307 162.74566107 167.31907962 176.09660980 190.36466806 203.75216569 228.78424081 255.26719243 258.95299379 294.12337515 303.38197337 326.67702598 350.60425316 387.88516480 411.93342577 443.53037991 459.46944006 491.27466772 540.35462099 623.60921635 644.28195583 705.07410488 745.53952389 763.92140609 771.66895438 792.91428745 816.16936316 850.16255327 861.73037722 871.30268641 903.06564064 920.46449372 925.28007521 929.33119750 964.43905215 970.32385848 985.55231687 994.99148951 1005.34259652 1051.01977209 1066.60782435 1082.57688300 1093.83821422 1096.07686805 1101.87077563 1110.73265350 1128.41826858 1131.64516571 1134.48787370 1151.46116046 1157.62360409 1170.74709728 1210.60569909 1229.48354391 1242.44453590 1247.14562153 1268.10174304 1277.39590631 1299.45251543 1303.94619459 1309.82687406 1320.35396350 1340.29943553 1341.56721763 1345.75623290 1360.37148848 1366.35823862 1386.84484422 1390.40215440 1394.53699684 1407.76837069 1419.64637772 1428.51759527 1430.29263895 1430.84148728 1445.25047468 1468.72107088 1473.37091451 1485.11399511 1485.74049643 1486.29942289 1488.47932306 1489.73835333 1490.36742301 1494.03760554 1498.31753273 1498.65115197 1501.71273025 1502.04861086 1504.12195988 1512.50430401 1536.70638068 1632.61757436 1678.08112200 1913.32034146 2954.87703000 3017.96490075 3023.48984592 3027.95124635 3029.82496056 3030.06256110 3032.46636665 3033.94102141 3036.46460652 3036.59696424 3037.06082664 3041.53704616 3058.09691765 3062.09249330 3069.56056103 3081.21037910 3084.32994468 3087.47257823 3091.56835221 3101.93204405 3119.27789082 3120.26608990 3122.17154801 3123.32821736 3125.38560415 3128.08598894 3128.39366231 3152.71856525 3166.97140149</array>
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                  <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:-5.2727,1.6532,1.5254;-4.8502,.8398,2.1409;-6.3303,1.7686,1.8177;-4.7461,2.5866,1.7951;-5.1461,1.3637,.0308;-5.6834,2.1451,-.5357;-5.6547,.4104,-.2059;-3.7068,1.305,-.4858;-3.2075,2.2753,-.3034;-3.7172,1.1552,-1.579;-2.8669,.1831,.1434;-3.3902,-.7808,-.0016;-2.7415,.349,1.2257;-1.5185,.0819,-.5111;.934,.7171,-.5448;.6401,1.4222,-1.3443;1.4209,-.1238,-1.0729;1.9298,1.3983,.3925;2.1845,.7131,1.223;1.4501,2.2794,.8603;3.2127,1.8327,-.3122;2.958,2.5116,-1.1488;3.69,.9469,-.7739;4.2145,2.5233,.6124;4.464,1.8439,1.4492;3.7351,3.4086,1.0709;5.4967,2.9484,-.0983;5.2808,3.6554,-.9192;6.1978,3.4431,.5956;6.0156,2.0776,-.5373;-1.4971,-.3016,-1.7478;-.7401,-1.1197,-1.7685;-.3141,.2401,.1749;-.397,.5009,1.2371;1.9542,-4.24,-.0225;1.268,-4.1786,-.8823;2.1543,-5.3038,.1927;2.9065,-3.7704,-.3265;1.373,-3.5408,1.2036;.4439,-4.05,1.5224;2.0765,-3.6358,2.0503;1.0838,-2.0428,1.0027;1.9822,-1.5506,.5935;.8516,-1.5838,1.9784;-.0829,-1.8346,.0592;.0746,-2.0249,-1.1892;-1.0554,-2.1337,.5143;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.27267085" y3="1.65317413" z3="1.52541832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.85021103" y3="0.83982013" z3="2.14094343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.33030265" y3="1.76858257" z3="1.81767951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.74613182" y3="2.58661834" z3="1.79507166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.14605839" y3="1.36371672" z3="0.03082511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.68339392" y3="2.14513664" z3="-0.53568203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65470028" y3="0.41039232" z3="-0.20586152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70677985" y3="1.30495407" z3="-0.48584301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20746517" y3="2.27528635" z3="-0.30341759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.71720604" y3="1.15521835" z3="-1.57898077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.86685137" y3="0.18307719" z3="0.14344844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39021584" y3="-0.78082413" z3="-0.00163862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.74153162" y3="0.34896474" z3="1.22571875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.51852865" y3="0.08188521" z3="-0.51111245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.93403849" y3="0.71708663" z3="-0.54481817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.64013604" y3="1.4222056" z3="-1.34428281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.4208679" y3="-0.12383425" z3="-1.07291937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.92979946" y3="1.3983276" z3="0.39253282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.18454772" y3="0.71314958" z3="1.22299882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.45012394" y3="2.27942" z3="0.86025661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.21267099" y3="1.83269001" z3="-0.31222606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="2.95796075" y3="2.51157758" z3="-1.14883866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.69003001" y3="0.94685619" z3="-0.77394599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.21450905" y3="2.52329314" z3="0.61241021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="4.46396417" y3="1.84389953" z3="1.44916391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="3.73514923" y3="3.40862659" z3="1.07086617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.49671686" y3="2.94844301" z3="-0.09834468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="5.28077051" y3="3.65538106" z3="-0.91924479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.19782507" y3="3.443074" z3="0.59560572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.01561772" y3="2.07760721" z3="-0.53728413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.49714502" y3="-0.30158438" z3="-1.74783144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.74006361" y3="-1.11966142" z3="-1.76850794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.31412046" y3="0.24013017" z3="0.17486236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.39702838" y3="0.50085613" z3="1.2370563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="1.95424338" y3="-4.23997756" z3="-0.02254796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="1.26803269" y3="-4.17861006" z3="-0.88228214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.15428459" y3="-5.30380883" z3="0.19269019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.90653635" y3="-3.77038312" z3="-0.32647412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.37296561" y3="-3.54084692" z3="1.20356716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.44385291" y3="-4.05001661" z3="1.52242623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.07654286" y3="-3.63575741" z3="2.05029838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.08377483" y3="-2.04282256" z3="1.00273192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.98216907" y3="-1.55064525" z3="0.59345894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.85155588" y3="-1.58377675" z3="1.97837072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.0828673" y3="-1.83457178" z3="0.05921472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.07464227" y3="-2.02491474" z3="-1.18924914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.05539827" y3="-2.13365481" z3="0.51429489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.2727,1.6532,1.5254;-4.8502,.8398,2.1409;-6.3303,1.7686,1.8177;-4.7461,2.5866,1.7951;-5.1461,1.3637,.0308;-5.6834,2.1451,-.5357;-5.6547,.4104,-.2059;-3.7068,1.305,-.4858;-3.2075,2.2753,-.3034;-3.7172,1.1552,-1.579;-2.8669,.1831,.1434;-3.3902,-.7808,-.0016;-2.7415,.349,1.2257;-1.5185,.0819,-.5111;.934,.7171,-.5448;.6401,1.4222,-1.3443;1.4209,-.1238,-1.0729;1.9298,1.3983,.3925;2.1845,.7131,1.223;1.4501,2.2794,.8603;3.2127,1.8327,-.3122;2.958,2.5116,-1.1488;3.69,.9469,-.7739;4.2145,2.5233,.6124;4.464,1.8439,1.4492;3.7351,3.4086,1.0709;5.4967,2.9484,-.0983;5.2808,3.6554,-.9192;6.1978,3.4431,.5956;6.0156,2.0776,-.5373;-1.4971,-.3016,-1.7478;-.7401,-1.1197,-1.7685;-.3141,.2401,.1749;-.397,.5009,1.2371;1.9542,-4.24,-.0225;1.268,-4.1786,-.8823;2.1543,-5.3038,.1927;2.9065,-3.7704,-.3265;1.373,-3.5408,1.2036;.4439,-4.05,1.5224;2.0765,-3.6358,2.0503;1.0838,-2.0428,1.0027;1.9822,-1.5506,.5935;.8516,-1.5838,1.9784;-.0829,-1.8346,.0592;.0746,-2.0249,-1.1892;-1.0554,-2.1337,.5143;</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">-739.263621525188</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429461941583</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834159583605</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">0.447639317830</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451416056106</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812205469082</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">0.000054864427</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">0.000122564289</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378391533201</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885229991987</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">-739.263621525188</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429461941583</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834159583605</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">0.447639317830</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451416056106</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812205469082</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">0.000054864427</scalar>
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