<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.57375441" y3="-1.66057539" z3="3.30367582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.58651825" y3="-2.20193651" z3="2.33918244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60382019" y3="-1.60115793" z3="3.69614444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.98604487" y3="-2.26275575" z3="4.01975548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96971333" y3="-0.26703764" z3="3.14046683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53001109" y3="0.27838319" z3="2.35595392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.07007574" y3="-0.35624864" z3="2.76705252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.97068417" y3="0.5903091" z3="4.41220537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.43004709" y3="1.52912249" z3="4.18587043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.38249029" y3="0.08439151" z3="5.20215857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.36827331" y3="0.93586412" z3="4.95559501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.06509221" y3="1.0885792" z3="4.11106209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.32103974" y3="1.88045318" z3="5.53052552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00340846" y3="-0.10256411" z3="5.88519208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.91454652" y3="-1.21477394" z3="8.15426192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8716612" y3="-1.6286137" z3="7.78772175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.10057163" y3="-0.82629638" z3="9.17932575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89506483" y3="-2.36200875" z3="8.26650408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.27955575" y3="-3.13672167" z3="8.96390048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96316105" y3="-1.97202058" z3="8.72180049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57764942" y3="-3.00808209" z3="6.91870994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08555401" y3="-2.25285003" z3="6.28058241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.52680761" y3="-3.24345744" z3="6.40505725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.70458849" y3="-4.2631968" z3="6.98495126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59986154" y3="-4.67670262" z3="5.96386659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22038493" y3="-5.0428982" z3="7.57964159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68869709" y3="-4.02676153" z3="7.56781178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21648204" y3="-3.23282483" z3="7.00814572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63761255" y3="-3.70695991" z3="8.62314976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30774938" y3="-4.94145803" z3="7.5245877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9507381" y3="-0.79936216" z3="5.47167503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52502548" y3="-0.09277865" z3="7.22815359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.53190472" y3="0.35027387" z3="7.38649666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33137831" y3="2.22408386" z3="8.11487607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5618735" y3="2.08338708" z3="7.04319905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.95736952" y3="3.05575032" z3="8.48991641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64427036" y3="1.30285445" z3="8.64053966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.84252517" y3="2.49844245" z3="8.31865524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.55515115" y3="3.43369326" z3="7.80637156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64386973" y3="2.66346187" z3="9.39624625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93680221" y3="1.3800607" z3="7.79454956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13661917" y3="1.21369872" z3="6.72067831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16018865" y3="0.42968945" z3="8.31221095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46272143" y3="1.74335311" z3="7.97942017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.00063293" y3="2.75954406" z3="7.43813967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.06321083" y3="1.42510351" z3="8.98190107">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5738,-1.6606,3.3037;-1.5865,-2.2019,2.3392;-2.6038,-1.6012,3.6961;-.986,-2.2628,4.0198;-.9697,-.267,3.1405;-1.53,.2784,2.356;.0701,-.3562,2.7671;-.9707,.5903,4.4122;-.43,1.5291,4.1859;-.3825,.0844,5.2022;-2.3683,.9359,4.9556;-3.0651,1.0886,4.1111;-2.321,1.8805,5.5305;-3.0034,-.1026,5.8852;-2.9145,-1.2148,8.1543;-3.8717,-1.6286,7.7877;-3.1006,-.8263,9.1793;-1.8951,-2.362,8.2665;-2.2796,-3.1367,8.9639;-.9632,-1.972,8.7218;-1.5776,-3.0081,6.9187;-1.0856,-2.2529,6.2806;-2.5268,-3.2435,6.4051;-.7046,-4.2632,6.985;-.5999,-4.6767,5.9639;-1.2204,-5.0429,7.5796;.6887,-4.0268,7.5678;1.2165,-3.2328,7.0081;.6376,-3.707,8.6231;1.3077,-4.9415,7.5246;-3.9507,-.7994,5.4717;-2.525,-.0928,7.2282;-1.5319,.3503,7.3865;-7.3314,2.2241,8.1149;-7.5619,2.0834,7.0432;-7.9574,3.0558,8.4899;-7.6443,1.3029,8.6405;-5.8425,2.4984,8.3187;-5.5552,3.4337,7.8064;-5.6439,2.6635,9.3962;-4.9368,1.3801,7.7945;-5.1366,1.2137,6.7207;-5.1602,.4297,8.3122;-3.4627,1.7434,7.9794;-3.0006,2.7595,7.4381;-3.0632,1.4251,8.9819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722594672289</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">0.007137165152 0.000714910077 0.035952384584 0.008512674746</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="132">-0.008505595 0.000089063 0.000113083 0.000210800 0.000227290 0.000352055 0.000455822 0.000732420 0.000956486 0.001172800 0.001518145 0.001827946 0.002620739 0.002851801 0.003433561 0.003810495 0.005279086 0.005697916 0.006946009 0.007682536 0.008583041 0.010414593 0.012910573 0.014603801 0.015123209 0.019103275 0.020627034 0.024644879 0.025831975 0.026070800 0.030309083 0.032043687 0.033010526 0.034098738 0.036464174 0.040915411 0.044283705 0.044993266 0.046620834 0.049555967 0.050162965 0.050624542 0.051062576 0.052249936 0.053081133 0.053565373 0.056925439 0.057553112 0.064410020 0.068687125 0.070159492 0.071282595 0.072537964 0.074006292 0.076293811 0.077483629 0.077981783 0.080664796 0.082349695 0.086458450 0.090848838 0.096689438 0.098696919 0.107053967 0.108198611 0.110470599 0.112377503 0.113459244 0.116740012 0.131468154 0.133454526 0.135742736 0.137948227 0.143999459 0.145515019 0.148139420 0.159319928 0.168132878 0.170063960 0.170909121 0.174741602 0.179860251 0.192517870 0.203017576 0.209498785 0.213117269 0.216058227 0.234867834 0.248712174 0.254057312 0.304010945 0.316649998 0.347844828 0.369323824 0.414021695 0.450073887 0.502131138 0.528233888 0.565725452 0.597027199 0.605469289 0.627885312 0.674980259 0.731623367 0.742438304 0.746345762 0.753530702 0.765763732 0.770142250 0.774501633 0.782300326 0.785490505 0.785750815 0.802999604 0.805415294 0.810399827 0.815550597 0.835618170 0.849746835 0.855243621 0.859852476 0.870154631 0.878781906 0.889977814 0.897672101 0.902663036 0.911516814 0.919819165 0.924932615 0.975417679 1.369567313 1.449885325</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="-1.57676275" y3="-1.66069275" z3="3.30666382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.59377384" y3="-2.20415276" z3="2.34332959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60522669" y3="-1.5988092" z3="3.70329806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.98683545" y3="-2.26184598" z3="4.02178594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97157249" y3="-0.26827321" z3="3.13823911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53294182" y3="0.27582422" z3="2.35351575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.06735217" y3="-0.35959801" z3="2.76264711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.96841256" y3="0.59200307" z3="4.40799906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.42693498" y3="1.52952148" z3="4.17765065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.37907427" y3="0.0867776" z3="5.19748764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.3638528" y3="0.94043235" z3="4.95549395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.06250507" y3="1.09488323" z3="4.11271124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.31150548" y3="1.88630378" z3="5.5271367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00125868" y3="-0.09846804" z3="5.886078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.9068296" y3="-1.22090668" z3="8.1497619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86554804" y3="-1.63043847" z3="7.78226979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.09318475" y3="-0.83011936" z3="9.17455573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89388288" y3="-2.37422923" z3="8.26733447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.28505114" y3="-3.14661421" z3="8.96362638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96136835" y3="-1.98913911" z3="8.72574354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57555368" y3="-3.02108748" z3="6.92021787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08546774" y3="-2.2645618" z3="6.2822077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.52460001" y3="-3.2580008" z3="6.40691684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69982878" y3="-4.27447417" z3="6.9855832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59451223" y3="-4.68683387" z3="5.96405128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21287447" y3="-5.05635822" z3="7.5798507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69333869" y3="-4.03452627" z3="7.56742383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21798487" y3="-3.23844109" z3="7.00785176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64211374" y3="-3.71552909" z3="8.62298853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.31538687" y3="-4.9471754" z3="7.52310057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9600318" y3="-0.78335365" z3="5.47137422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.50929149" y3="-0.10836675" z3="7.21824705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.52544305" y3="0.35146597" z3="7.38510369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34194045" y3="2.21941001" z3="8.11165309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.56854471" y3="2.07636733" z3="7.03955152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.97604905" y3="3.04568984" z3="8.48494941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64781525" y3="1.2957959" z3="8.63711765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.85644622" y3="2.50858517" z3="8.31975609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.5783051" y3="3.44682705" z3="7.80759084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66371406" y3="2.67727076" z3="9.39786439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93650563" y3="1.39846512" z3="7.80007248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12816228" y3="1.227238" z3="6.72557515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15043723" y3="0.44617249" z3="8.31763947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47071193" y3="1.7793055" z3="7.99407114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.00518421" y3="2.78628086" z3="7.45015186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.05220416" y3="1.43783209" z3="8.97964946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5768,-1.6607,3.3067;-1.5938,-2.2042,2.3433;-2.6052,-1.5988,3.7033;-.9868,-2.2618,4.0218;-.9716,-.2683,3.1382;-1.5329,.2758,2.3535;.0674,-.3596,2.7626;-.9684,.592,4.408;-.4269,1.5295,4.1777;-.3791,.0868,5.1975;-2.3639,.9404,4.9555;-3.0625,1.0949,4.1127;-2.3115,1.8863,5.5271;-3.0013,-.0985,5.8861;-2.9068,-1.2209,8.1498;-3.8655,-1.6304,7.7823;-3.0932,-.8301,9.1746;-1.8939,-2.3742,8.2673;-2.2851,-3.1466,8.9636;-.9614,-1.9891,8.7257;-1.5756,-3.0211,6.9202;-1.0855,-2.2646,6.2822;-2.5246,-3.258,6.4069;-.6998,-4.2745,6.9856;-.5945,-4.6868,5.9641;-1.2129,-5.0564,7.5799;.6933,-4.0345,7.5674;1.218,-3.2384,7.0079;.6421,-3.7155,8.623;1.3154,-4.9472,7.5231;-3.96,-.7834,5.4714;-2.5093,-.1084,7.2182;-1.5254,.3515,7.3851;-7.3419,2.2194,8.1117;-7.5685,2.0764,7.0396;-7.976,3.0457,8.4849;-7.6478,1.2958,8.6371;-5.8564,2.5086,8.3198;-5.5783,3.4468,7.8076;-5.6637,2.6773,9.3979;-4.9365,1.3985,7.8001;-5.1282,1.2272,6.7256;-5.1504,.4462,8.3176;-3.4707,1.7793,7.9941;-3.0052,2.7863,7.4502;-3.0522,1.4378,8.9796;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722174589905</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">0.004819647715 0.000529310529 0.033129028317 0.008512570327</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="132">-0.006448116 0.000087337 0.000111128 0.000202694 0.000224136 0.000341649 0.000456928 0.000678566 0.000951258 0.001166825 0.001506832 0.001807823 0.002619415 0.002841268 0.003427310 0.003808759 0.005273475 0.005669796 0.006835813 0.007445621 0.008553345 0.010409545 0.012860881 0.014564485 0.015118211 0.019033460 0.020513229 0.024642960 0.025818148 0.026070970 0.030306232 0.032040306 0.033010493 0.034098758 0.036464180 0.040915384 0.044260627 0.044993329 0.046592898 0.049555940 0.050158437 0.050624974 0.051063071 0.052249912 0.053078667 0.053559364 0.056925299 0.057548128 0.064410221 0.068677645 0.070157422 0.071278700 0.072538377 0.074007374 0.076284595 0.077483300 0.077969895 0.080664475 0.082346149 0.086445819 0.090841434 0.096689323 0.098695070 0.107055554 0.108199028 0.110470625 0.112377423 0.113458980 0.116739933 0.131467787 0.133453784 0.135745698 0.137948256 0.143999344 0.145516139 0.148141237 0.159319855 0.168137416 0.170064546 0.170909546 0.174741494 0.179860978 0.192519947 0.203017953 0.209499833 0.213119224 0.216062167 0.234883350 0.248725820 0.254057227 0.304010910 0.316649960 0.347844654 0.369328265 0.414021934 0.450073794 0.502133998 0.528236415 0.565726025 0.597028242 0.605499105 0.627885554 0.674982142 0.731720239 0.742438927 0.746345910 0.753531608 0.765763962 0.770142766 0.774514366 0.782300386 0.785490481 0.785752446 0.802999904 0.805415652 0.810405180 0.815551028 0.835618161 0.849746874 0.855246038 0.859857318 0.870155165 0.878782889 0.889977820 0.897672428 0.902663940 0.911517739 0.919819372 0.924932876 0.975424981 1.370140261 1.449885830</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="-1.58137683" y3="-1.660494" z3="3.31113205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.60345875" y3="-2.20634886" z3="2.34917465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60795975" y3="-1.59582917" z3="3.7124682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.98886342" y3="-2.26058975" z3="4.02499126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97482048" y3="-0.26941161" z3="3.1364561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5379382" y3="0.27313524" z3="2.35186659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.06279116" y3="-0.36339008" z3="2.75767685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.96581826" y3="0.5946527" z3="4.4036454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.42308857" y3="1.53034281" z3="4.16820899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.37511623" y3="0.09037754" z3="5.19264862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.35835777" y3="0.94738131" z3="4.95587094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.05907743" y3="1.10480802" z3="4.1153086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.29981221" y3="1.89405639" z3="5.52501862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99825792" y3="-0.09163627" z3="5.88707402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89979003" y3="-1.22605818" z3="8.14430591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.86031859" y3="-1.63017063" z3="7.77525114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08646134" y3="-0.83413145" z3="9.1691345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89345189" y3="-2.38525927" z3="8.26637556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29102723" y3="-3.15467274" z3="8.9622495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96028967" y3="-2.00442825" z3="8.72712988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57416803" y3="-3.0347043" z3="6.92081284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0869699" y3="-2.27798987" z3="6.28091444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.5229313" y3="-3.27571004" z3="6.40876871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69518958" y3="-4.28591347" z3="6.98731097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58956499" y3="-4.69868795" z3="5.96595751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20552471" y3="-5.06894426" z3="7.58242265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69818996" y3="-4.04257318" z3="7.56743205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21989941" y3="-3.24462703" z3="7.00777968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64782952" y3="-3.72472391" z3="8.62338615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.32265379" y3="-4.95353425" z3="7.52131463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96783488" y3="-0.76454898" z3="5.47182018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.49391981" y3="-0.12062372" z3="7.20982675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.51798138" y3="0.35209466" z3="7.38492091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35068527" y3="2.21282819" z3="8.10707484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57219291" y3="2.06652452" z3="7.0344338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.99412038" y3="3.03299022" z3="8.47777428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64853984" y3="1.28663738" z3="8.63247139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.86916237" y3="2.51775664" z3="8.32008413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.59925141" y3="3.45788626" z3="7.80691987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68258582" y3="2.69104311" z3="9.39856508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93596283" y3="1.41528608" z3="7.806388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11972328" y3="1.23832094" z3="6.73146241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1415946" y3="0.4619298" z3="8.32485891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47784367" y3="1.81243453" z3="8.00852311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.01048583" y3="2.81277208" z3="7.46209227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.04381531" y3="1.45219905" z3="8.97858526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5814,-1.6605,3.3111;-1.6035,-2.2063,2.3492;-2.608,-1.5958,3.7125;-.9889,-2.2606,4.025;-.9748,-.2694,3.1365;-1.5379,.2731,2.3519;.0628,-.3634,2.7577;-.9658,.5947,4.4036;-.4231,1.5303,4.1682;-.3751,.0904,5.1926;-2.3584,.9474,4.9559;-3.0591,1.1048,4.1153;-2.2998,1.8941,5.525;-2.9983,-.0916,5.8871;-2.8998,-1.2261,8.1443;-3.8603,-1.6302,7.7753;-3.0865,-.8341,9.1691;-1.8935,-2.3853,8.2664;-2.291,-3.1547,8.9622;-.9603,-2.0044,8.7271;-1.5742,-3.0347,6.9208;-1.087,-2.278,6.2809;-2.5229,-3.2757,6.4088;-.6952,-4.2859,6.9873;-.5896,-4.6987,5.966;-1.2055,-5.0689,7.5824;.6982,-4.0426,7.5674;1.2199,-3.2446,7.0078;.6478,-3.7247,8.6234;1.3227,-4.9535,7.5213;-3.9678,-.7645,5.4718;-2.4939,-.1206,7.2098;-1.518,.3521,7.3849;-7.3507,2.2128,8.1071;-7.5722,2.0665,7.0344;-7.9941,3.033,8.4778;-7.6485,1.2866,8.6325;-5.8692,2.5178,8.3201;-5.5993,3.4579,7.8069;-5.6826,2.691,9.3986;-4.936,1.4153,7.8064;-5.1197,1.2383,6.7315;-5.1416,.4619,8.3249;-3.4778,1.8124,8.0085;-3.0105,2.8128,7.4621;-3.0438,1.4522,8.9786;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721927418420</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">0.003196004194 0.000352865303 0.031005289016 0.008512659884</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="132">-0.005060010 0.000084739 0.000103464 0.000172595 0.000221537 0.000323742 0.000457478 0.000624227 0.000944507 0.001160616 0.001503862 0.001797751 0.002618106 0.002838245 0.003421888 0.003809442 0.005276066 0.005625864 0.006772565 0.007352204 0.008533753 0.010409297 0.012846027 0.014549177 0.015117082 0.019012328 0.020484881 0.024647627 0.025814752 0.026071828 0.030297255 0.032038663 0.033010483 0.034098792 0.036463932 0.040915336 0.044254036 0.044993526 0.046585004 0.049555765 0.050157451 0.050625218 0.051063349 0.052250442 0.053079074 0.053558290 0.056925605 0.057546582 0.064410253 0.068676252 0.070156866 0.071277447 0.072538279 0.074007435 0.076282808 0.077483337 0.077968136 0.080664189 0.082345516 0.086446170 0.090842800 0.096689514 0.098696420 0.107055364 0.108200523 0.110470704 0.112377486 0.113458946 0.116740280 0.131468074 0.133454016 0.135745730 0.137948323 0.143999371 0.145516651 0.148145176 0.159320245 0.168140393 0.170064913 0.170909579 0.174741424 0.179861515 0.192521175 0.203017774 0.209501992 0.213123052 0.216069659 0.234910329 0.248743096 0.254057066 0.304011463 0.316650255 0.347845588 0.369354773 0.414022666 0.450074455 0.502135733 0.528236043 0.565726978 0.597029435 0.605505222 0.627885861 0.674984834 0.731757538 0.742439040 0.746345919 0.753532322 0.765764038 0.770143406 0.774515659 0.782300866 0.785490491 0.785752703 0.802999890 0.805415981 0.810405495 0.815551897 0.835618306 0.849746855 0.855247707 0.859859338 0.870155034 0.878785227 0.889980577 0.897673840 0.902663669 0.911517937 0.919819293 0.924934745 0.975422819 1.370570152 1.449893106</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="-1.58793836" y3="-1.66021045" z3="3.31638535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.61613619" y3="-2.20866087" z3="2.35599763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61223928" y3="-1.59225138" z3="3.72325056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.99247796" y3="-2.25932368" z3="4.02858861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97963891" y3="-0.2707788" z3="3.13444744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54541975" y3="0.27036464" z3="2.35077186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.05606302" y3="-0.36794667" z3="2.75109342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.96255709" y3="0.59738419" z3="4.39874018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.41786106" y3="1.53062441" z3="4.15754234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.37039457" y3="0.09360546" z3="5.18692217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.35121828" y3="0.95598289" z3="4.9568478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.05447284" y3="1.11797947" z3="4.11923768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.28469979" y3="1.90295611" z3="5.52404907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99349424" y3="-0.08342743" z3="5.88813829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89277617" y3="-1.22997911" z3="8.13842805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85491244" y3="-1.62837009" z3="7.76709338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08027045" y3="-0.83668392" z3="9.16304475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89300831" y3="-2.39458086" z3="8.26495731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2962607" y3="-3.16104774" z3="8.96071986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95922098" y3="-2.01729437" z3="8.72741643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57315353" y3="-3.04657589" z3="6.92087937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08783462" y3="-2.29004776" z3="6.27937393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.5218398" y3="-3.29005266" z3="6.40965534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69219187" y3="-4.29633472" z3="6.9895011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58677214" y3="-4.71098311" z3="5.96888252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20057232" y3="-5.07908578" z3="7.58665474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.7016942" y3="-4.05036167" z3="7.5675811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22108591" y3="-3.25123798" z3="7.00747076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65275779" y3="-3.73320078" z3="8.62382168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.32774279" y3="-4.96018828" z3="7.51988949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9730486" y3="-0.74491053" z3="5.4723291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.47752419" y3="-0.1314549" z3="7.20165213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50914556" y3="0.35289326" z3="7.38551358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35806311" y3="2.20396185" z3="8.10073414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57328896" y3="2.05331096" z3="7.02749241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0112289" y3="3.01804568" z3="8.46753547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64775641" y3="1.27560817" z3="8.62668836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.88102747" y3="2.52483986" z3="8.31926407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.61831424" y3="3.46582602" z3="7.80392308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70083468" y3="2.70383775" z3="9.39791858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9348995" y3="1.42942538" z3="7.81355423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11020978" y3="1.24525903" z3="6.73833491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13260593" y3="0.47568964" z3="8.33404941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.48467442" y3="1.84343982" z3="8.02424469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.01728941" y3="2.83967753" z3="7.47783787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.03603976" y3="1.46473351" z3="8.97943403">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5879,-1.6602,3.3164;-1.6161,-2.2087,2.356;-2.6122,-1.5923,3.7233;-.9925,-2.2593,4.0286;-.9796,-.2708,3.1344;-1.5454,.2704,2.3508;.0561,-.3679,2.7511;-.9626,.5974,4.3987;-.4179,1.5306,4.1575;-.3704,.0936,5.1869;-2.3512,.956,4.9568;-3.0545,1.118,4.1192;-2.2847,1.903,5.524;-2.9935,-.0834,5.8881;-2.8928,-1.23,8.1384;-3.8549,-1.6284,7.7671;-3.0803,-.8367,9.163;-1.893,-2.3946,8.265;-2.2963,-3.161,8.9607;-.9592,-2.0173,8.7274;-1.5732,-3.0466,6.9209;-1.0878,-2.29,6.2794;-2.5218,-3.2901,6.4097;-.6922,-4.2963,6.9895;-.5868,-4.711,5.9689;-1.2006,-5.0791,7.5867;.7017,-4.0504,7.5676;1.2211,-3.2512,7.0075;.6528,-3.7332,8.6238;1.3277,-4.9602,7.5199;-3.973,-.7449,5.4723;-2.4775,-.1315,7.2017;-1.5091,.3529,7.3855;-7.3581,2.204,8.1007;-7.5733,2.0533,7.0275;-8.0112,3.018,8.4675;-7.6478,1.2756,8.6267;-5.881,2.5248,8.3193;-5.6183,3.4658,7.8039;-5.7008,2.7038,9.3979;-4.9349,1.4294,7.8136;-5.1102,1.2453,6.7383;-5.1326,.4757,8.334;-3.4847,1.8434,8.0242;-3.0173,2.8397,7.4778;-3.036,1.4647,8.9794;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721794133259</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">0.002055593749 0.000279592616 0.024430807209 0.008512347710</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="132">-0.003756838 -0.000048397 0.000094418 0.000132096 0.000220247 0.000298714 0.000456022 0.000529514 0.000938551 0.001148809 0.001488722 0.001774187 0.002616440 0.002826230 0.003414109 0.003808187 0.005269261 0.005593227 0.006669040 0.007288082 0.008531593 0.010407134 0.012832901 0.014539832 0.015116453 0.019001617 0.020469310 0.024648225 0.025813293 0.026071876 0.030290381 0.032037751 0.033010479 0.034098816 0.036463813 0.040915515 0.044251013 0.044993630 0.046582152 0.049555748 0.050157604 0.050624478 0.051062904 0.052250678 0.053078474 0.053557978 0.056925341 0.057546902 0.064410238 0.068675309 0.070157180 0.071277489 0.072538204 0.074007321 0.076282510 0.077482792 0.077968673 0.080663818 0.082344617 0.086445565 0.090843615 0.096689428 0.098696954 0.107055255 0.108200596 0.110470857 0.112377454 0.113458917 0.116740274 0.131468027 0.133454489 0.135745808 0.137948323 0.143999269 0.145516607 0.148145393 0.159320416 0.168142763 0.170065187 0.170910065 0.174741343 0.179861631 0.192522039 0.203017293 0.209504759 0.213124686 0.216074450 0.234925914 0.248756269 0.254057386 0.304012415 0.316650419 0.347845242 0.369363700 0.414022737 0.450074452 0.502136109 0.528235823 0.565727133 0.597029555 0.605509160 0.627885765 0.674986169 0.731782625 0.742439025 0.746345916 0.753532320 0.765764226 0.770143519 0.774517341 0.782301216 0.785490425 0.785753142 0.803000018 0.805416248 0.810405969 0.815551936 0.835618264 0.849746833 0.855249186 0.859860532 0.870155517 0.878785700 0.889981615 0.897674219 0.902663327 0.911517857 0.919819192 0.924934701 0.975420729 1.370925565 1.449894239</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="-1.59630616" y3="-1.65893705" z3="3.32255634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63121686" y3="-2.21040418" z3="2.36406414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61812535" y3="-1.58729087" z3="3.73512169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.99775403" y3="-2.25694663" z3="4.03306783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.98608329" y3="-0.27140117" z3="3.13240823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55544532" y3="0.2683808" z3="2.35036433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.04707945" y3="-0.37225479" z3="2.74302566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95877041" y3="0.60117965" z3="4.39355198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.41196356" y3="1.5315671" z3="4.14561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.36426501" y3="0.09786737" z3="5.18023481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.34252379" y3="0.96695958" z3="4.95895728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04841203" y3="1.13622268" z3="4.12495258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.2667846" y3="1.91249847" z3="5.52734189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9882568" y3="-0.07266082" z3="5.8889385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88649633" y3="-1.23230562" z3="8.13231498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84970152" y3="-1.62545117" z3="7.75803888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07526583" y3="-0.83829292" z3="9.15670031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89284194" y3="-2.40192258" z3="8.26307165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.30117426" y3="-3.16499718" z3="8.95958153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95814293" y3="-2.02798681" z3="8.72645528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57311486" y3="-3.05810237" z3="6.92110004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08985484" y3="-2.30276102" z3="6.2766815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.52185373" y3="-3.30534479" z3="6.41159706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69036593" y3="-4.30655839" z3="6.99285114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58575137" y3="-4.72425102" z3="5.97337562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.19689026" y3="-5.08818769" z3="7.59308619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.70428353" y3="-4.05774157" z3="7.56808054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22132917" y3="-3.25810671" z3="7.00653311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65720174" y3="-3.7402507" z3="8.6243075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.33164936" y3="-4.96664652" z3="7.51945991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97734809" y3="-0.7222994" z3="5.47297681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.46283733" y3="-0.13795745" z3="7.19534803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49918801" y3="0.35231507" z3="7.38582319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36355233" y3="2.19282603" z3="8.09264598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5719917" y3="2.03656997" z3="7.01891404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02671094" y3="3.00115827" z3="8.45409773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64560222" y3="1.26306289" z3="8.62012881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89106335" y3="2.52958922" z3="8.31704128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63501694" y3="3.47054896" z3="7.79825527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7180911" y3="2.7157941" z3="9.39571241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93258228" y3="1.44015417" z3="7.82138116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10029625" y3="1.24760312" z3="6.74633127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12365455" y3="0.48725398" z3="8.34558776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.48855408" y3="1.86787062" z3="8.0377324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.02348794" y3="2.86320445" z3="7.49165615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.02817392" y3="1.47688916" z3="8.98082544">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5963,-1.6589,3.3226;-1.6312,-2.2104,2.3641;-2.6181,-1.5873,3.7351;-.9978,-2.2569,4.0331;-.9861,-.2714,3.1324;-1.5554,.2684,2.3504;.0471,-.3723,2.743;-.9588,.6012,4.3936;-.412,1.5316,4.1456;-.3643,.0979,5.1802;-2.3425,.967,4.959;-3.0484,1.1362,4.125;-2.2668,1.9125,5.5273;-2.9883,-.0727,5.8889;-2.8865,-1.2323,8.1323;-3.8497,-1.6255,7.758;-3.0753,-.8383,9.1567;-1.8928,-2.4019,8.2631;-2.3012,-3.165,8.9596;-.9581,-2.028,8.7265;-1.5731,-3.0581,6.9211;-1.0899,-2.3028,6.2767;-2.5219,-3.3053,6.4116;-.6904,-4.3066,6.9929;-.5858,-4.7243,5.9734;-1.1969,-5.0882,7.5931;.7043,-4.0577,7.5681;1.2213,-3.2581,7.0065;.6572,-3.7403,8.6243;1.3316,-4.9666,7.5195;-3.9773,-.7223,5.473;-2.4628,-.138,7.1953;-1.4992,.3523,7.3858;-7.3636,2.1928,8.0926;-7.572,2.0366,7.0189;-8.0267,3.0012,8.4541;-7.6456,1.2631,8.6201;-5.8911,2.5296,8.317;-5.635,3.4705,7.7983;-5.7181,2.7158,9.3957;-4.9326,1.4402,7.8214;-5.1003,1.2476,6.7463;-5.1237,.4873,8.3456;-3.4886,1.8679,8.0377;-3.0235,2.8632,7.4917;-3.0282,1.4769,8.9808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721760336851</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">0.001345211336 0.000178454308 0.024543561840 0.008513034125</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="132">-0.003298677 -0.000056478 0.000095302 0.000129803 0.000220065 0.000304535 0.000450224 0.000524597 0.000936886 0.001142395 0.001499289 0.001767339 0.002616032 0.002826591 0.003413668 0.003809039 0.005271125 0.005601759 0.006715486 0.007280395 0.008531589 0.010407352 0.012829951 0.014541538 0.015116882 0.019004024 0.020472840 0.024648028 0.025813332 0.026071857 0.030289523 0.032037350 0.033010469 0.034098818 0.036464398 0.040915932 0.044250647 0.044993981 0.046581790 0.049555584 0.050157556 0.050624551 0.051062716 0.052250654 0.053078962 0.053560158 0.056925321 0.057546581 0.064410272 0.068674838 0.070156950 0.071276737 0.072538208 0.074007195 0.076281903 0.077483859 0.077967829 0.080663766 0.082344160 0.086444886 0.090843108 0.096689463 0.098696666 0.107055050 0.108200532 0.110470726 0.112377526 0.113458991 0.116740128 0.131468019 0.133454385 0.135745597 0.137948333 0.143999047 0.145517994 0.148145761 0.159322448 0.168142943 0.170065213 0.170910077 0.174741384 0.179861592 0.192521867 0.203016485 0.209506021 0.213124658 0.216081626 0.234936505 0.248781360 0.254059532 0.304013105 0.316650583 0.347847107 0.369373556 0.414022862 0.450076574 0.502137521 0.528237403 0.565727325 0.597029973 0.605511448 0.627886461 0.674988294 0.731789471 0.742438996 0.746346428 0.753533399 0.765765738 0.770143567 0.774520523 0.782303304 0.785490353 0.785753411 0.803003440 0.805416264 0.810406406 0.815555129 0.835620126 0.849747643 0.855249487 0.859878354 0.870155875 0.878795320 0.889986760 0.897674425 0.902678438 0.911522424 0.919821650 0.924934779 0.975566186 1.370929500 1.450011053</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="-1.60578181" y3="-1.65672664" z3="3.32796916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64752722" y3="-2.21104195" z3="2.37136852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62503903" y3="-1.58110095" z3="3.74623127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.00432068" y3="-2.25385825" z3="4.03673436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99331634" y3="-0.27129609" z3="3.12976802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56684755" y3="0.26784225" z3="2.35031299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03682756" y3="-0.37602006" z3="2.73334963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95424422" y3="0.60490636" z3="4.38806913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.40497428" y3="1.53218793" z3="4.13356639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35725467" y3="0.10125981" z3="5.17262279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.33230653" y3="0.97856495" z3="4.96176251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04091737" y3="1.15704324" z3="4.13196115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.24564847" y3="1.92193468" z3="5.53173151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98239349" y3="-0.06153654" z3="5.88963121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88083483" y3="-1.23408" z3="8.12634974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84473097" y3="-1.62262486" z3="7.74890917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07176715" y3="-0.83837809" z3="9.15004397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89257663" y3="-2.40749876" z3="8.26220389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.30424547" y3="-3.16703239" z3="8.96051092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95699702" y3="-2.03519609" z3="8.72506818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57419931" y3="-3.06782399" z3="6.92214884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09305605" y3="-2.31376605" z3="6.27470362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.52344727" y3="-3.31807233" z3="6.41495686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.6904437" y3="-4.31524937" z3="6.99685587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58725891" y3="-4.73651331" z3="5.9787076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.19540842" y3="-5.09499201" z3="7.60085566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.70505081" y3="-4.063482" z3="7.5687816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22005711" y3="-3.26445437" z3="7.00451204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6598101" y3="-3.74377379" z3="8.6244232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.33325172" y3="-4.97183071" z3="7.52081817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98178534" y3="-0.69775583" z3="5.47278534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.44776876" y3="-0.14538855" z3="7.18821653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.48835766" y3="0.35085072" z3="7.38585822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3675246" y3="2.18060772" z3="8.08329536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.56883259" y3="2.01735003" z3="7.00929513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.03896849" y3="2.98498501" z3="8.43766715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.643784" y3="1.25105605" z3="8.61396002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89957254" y3="2.53110885" z3="8.31340406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64826231" y3="3.47055142" z3="7.78972357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73359871" y3="2.72565205" z3="9.3917003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92968652" y3="1.44631509" z3="7.83003923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08955807" y3="1.24226831" z3="6.75565422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11358783" y3="0.49539541" z3="8.36028659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.49255704" y3="1.89017372" z3="8.05175962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.03126585" y3="2.88495348" z3="7.50708008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.01831844" y3="1.48494214" z3="8.98223482">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6058,-1.6567,3.328;-1.6475,-2.211,2.3714;-2.625,-1.5811,3.7462;-1.0043,-2.2539,4.0367;-.9933,-.2713,3.1298;-1.5668,.2678,2.3503;.0368,-.376,2.7333;-.9542,.6049,4.3881;-.405,1.5322,4.1336;-.3573,.1013,5.1726;-2.3323,.9786,4.9618;-3.0409,1.157,4.132;-2.2456,1.9219,5.5317;-2.9824,-.0615,5.8896;-2.8808,-1.2341,8.1263;-3.8447,-1.6226,7.7489;-3.0718,-.8384,9.15;-1.8926,-2.4075,8.2622;-2.3042,-3.167,8.9605;-.957,-2.0352,8.7251;-1.5742,-3.0678,6.9221;-1.0931,-2.3138,6.2747;-2.5234,-3.3181,6.415;-.6904,-4.3152,6.9969;-.5873,-4.7365,5.9787;-1.1954,-5.095,7.6009;.7051,-4.0635,7.5688;1.2201,-3.2645,7.0045;.6598,-3.7438,8.6244;1.3333,-4.9718,7.5208;-3.9818,-.6978,5.4728;-2.4478,-.1454,7.1882;-1.4884,.3509,7.3859;-7.3675,2.1806,8.0833;-7.5688,2.0174,7.0093;-8.039,2.985,8.4377;-7.6438,1.2511,8.614;-5.8996,2.5311,8.3134;-5.6483,3.4706,7.7897;-5.7336,2.7257,9.3917;-4.9297,1.4463,7.83;-5.0896,1.2423,6.7557;-5.1136,.4954,8.3603;-3.4926,1.8902,8.0518;-3.0313,2.885,7.5071;-3.0183,1.4849,8.9822;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721766984984</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">0.002129824184 0.000282197842 0.025540510906 0.008512353602</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="132">-0.002159820 -0.000502735 0.000093773 0.000124509 0.000220081 0.000293370 0.000442687 0.000491722 0.000934265 0.001136362 0.001489530 0.001759032 0.002614980 0.002823621 0.003410888 0.003809297 0.005276546 0.005597910 0.006764827 0.007275146 0.008531777 0.010408307 0.012834402 0.014550807 0.015118733 0.019023245 0.020514171 0.024647208 0.025814930 0.026071876 0.030319337 0.032037753 0.033010473 0.034098812 0.036465841 0.040916305 0.044252807 0.044994177 0.046584180 0.049555420 0.050157509 0.050623352 0.051062981 0.052250669 0.053078782 0.053564653 0.056924696 0.057547431 0.064410166 0.068681378 0.070158072 0.071279309 0.072538101 0.074007952 0.076289383 0.077482933 0.077975749 0.080663293 0.082345483 0.086461728 0.090853809 0.096689967 0.098702665 0.107056889 0.108203934 0.110470799 0.112377416 0.113459135 0.116740422 0.131468073 0.133457029 0.135746035 0.137948603 0.143999254 0.145520527 0.148149325 0.159322480 0.168151808 0.170065940 0.170910579 0.174741294 0.179863242 0.192525586 0.203015895 0.209516115 0.213130639 0.216095891 0.234960482 0.248800413 0.254059415 0.304014963 0.316652185 0.347847117 0.369373150 0.414022825 0.450076707 0.502137537 0.528240570 0.565727563 0.597030724 0.605521894 0.627886611 0.674989578 0.731836217 0.742438921 0.746346456 0.753533354 0.765766029 0.770143799 0.774525491 0.782303921 0.785490528 0.785754379 0.803003741 0.805417090 0.810408508 0.815554694 0.835620128 0.849747627 0.855250021 0.859877989 0.870156193 0.878795463 0.889987093 0.897673937 0.902678020 0.911522095 0.919826550 0.924934267 0.975566157 1.371378970 1.450010669</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="-1.59578409" y3="-1.65989384" z3="3.32694156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63221278" y3="-2.2136184" z3="2.36997436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61673619" y3="-1.58674935" z3="3.74131629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.9959338" y3="-2.25605621" z3="4.03779749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.98580412" y3="-0.27307996" z3="3.13193194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55508899" y3="0.26424041" z3="2.34816827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.0472622" y3="-0.37521511" z3="2.74314209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95844833" y3="0.60324841" z3="4.38976313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.41251486" y3="1.53319558" z3="4.13838321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.36397856" y3="0.10231465" z3="5.17779639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.34148879" y3="0.96834714" z3="4.95586981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04813281" y3="1.13744317" z3="4.12288569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26247554" y3="1.91565806" z3="5.5192814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98861647" y3="-0.0733673" z3="5.88622315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.87901214" y3="-1.24489254" z3="8.12313724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84402272" y3="-1.63332566" z3="7.74826488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06907098" y3="-0.84258705" z3="9.14496789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8923367" y3="-2.41912523" z3="8.26427668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.30566536" y3="-3.17992038" z3="8.96027823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95838079" y3="-2.04643" z3="8.73031083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57024555" y3="-3.07394509" z3="6.92267276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0905442" y3="-2.31501406" z3="6.27999418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.5182601" y3="-3.32332175" z3="6.41277229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68302854" y3="-4.31860517" z3="6.99313227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57633249" y3="-4.7344398" z3="5.9731432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.18629592" y3="-5.10291034" z3="7.59259364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.71025001" y3="-4.0633753" z3="7.56879885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22289011" y3="-3.25999613" z3="7.00841593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66114792" y3="-3.74719783" z3="8.62533726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.3424593" y3="-4.96891488" z3="7.51914107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99399333" y3="-0.70489455" z3="5.47037401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4412582" y3="-0.16814633" z3="7.17506861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49012598" y3="0.34343359" z3="7.37780361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37440981" y3="2.19343845" z3="8.09307046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57960593" y3="2.03997501" z3="7.01888433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.04221818" y3="2.99594154" z3="8.45697761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64995609" y3="1.26035761" z3="8.61764752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90632195" y3="2.54135085" z3="8.32032221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65702501" y3="3.48535113" z3="7.80379903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73721191" y3="2.7267383" z3="9.39924791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93458581" y3="1.46268061" z3="7.82668168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0894856" y3="1.26579175" z3="6.75052205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11363835" y3="0.50647231" z3="8.34856014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.50395443" y3="1.91571423" z3="8.05738354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.03658666" y3="2.90190779" z3="7.51060846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.01719028" y3="1.49187789" z3="8.97422509">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5958,-1.6599,3.3269;-1.6322,-2.2136,2.37;-2.6167,-1.5867,3.7413;-.9959,-2.2561,4.0378;-.9858,-.2731,3.1319;-1.5551,.2642,2.3482;.0473,-.3752,2.7431;-.9584,.6032,4.3898;-.4125,1.5332,4.1384;-.364,.1023,5.1778;-2.3415,.9683,4.9559;-3.0481,1.1374,4.1229;-2.2625,1.9157,5.5193;-2.9886,-.0734,5.8862;-2.879,-1.2449,8.1231;-3.844,-1.6333,7.7483;-3.0691,-.8426,9.145;-1.8923,-2.4191,8.2643;-2.3057,-3.1799,8.9603;-.9584,-2.0464,8.7303;-1.5702,-3.0739,6.9227;-1.0905,-2.315,6.28;-2.5183,-3.3233,6.4128;-.683,-4.3186,6.9931;-.5763,-4.7344,5.9731;-1.1863,-5.1029,7.5926;.7103,-4.0634,7.5688;1.2229,-3.26,7.0084;.6611,-3.7472,8.6253;1.3425,-4.9689,7.5191;-3.994,-.7049,5.4704;-2.4413,-.1681,7.1751;-1.4901,.3434,7.3778;-7.3744,2.1934,8.0931;-7.5796,2.04,7.0189;-8.0422,2.9959,8.457;-7.65,1.2604,8.6176;-5.9063,2.5414,8.3203;-5.657,3.4854,7.8038;-5.7372,2.7267,9.3992;-4.9346,1.4627,7.8267;-5.0895,1.2658,6.7505;-5.1136,.5065,8.3486;-3.504,1.9157,8.0574;-3.0366,2.9019,7.5106;-3.0172,1.4919,8.9742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721561852778</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">0.007370421335 0.000921365284 0.042509340595 0.008512397038</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="132">-0.002009222 -0.000301540 0.000093966 0.000126426 0.000221119 0.000312716 0.000467577 0.000636577 0.000944723 0.001170100 0.001572143 0.001858468 0.002618984 0.002877677 0.003429871 0.003815762 0.005291978 0.005736110 0.007159035 0.008308767 0.008782392 0.010432609 0.012926848 0.014656657 0.015130993 0.019195356 0.020868266 0.024648196 0.025839206 0.026072888 0.030665305 0.032038491 0.033010474 0.034098835 0.036465538 0.040925085 0.044323016 0.044995920 0.046655388 0.049560501 0.050169521 0.050625804 0.051070766 0.052250899 0.053080343 0.053643323 0.056930368 0.057575018 0.064411085 0.068758356 0.070164668 0.071302900 0.072538099 0.074007324 0.076398088 0.077502628 0.078065647 0.080682408 0.082382737 0.086619604 0.090959593 0.096690717 0.098776743 0.107065821 0.108226657 0.110474886 0.112380915 0.113462214 0.116748642 0.131479201 0.133470629 0.135767050 0.137951707 0.144000812 0.145604659 0.148201014 0.159358614 0.168216178 0.170069174 0.170914584 0.174743421 0.179878323 0.192559503 0.203016514 0.209636769 0.213156894 0.216384839 0.235040275 0.248796313 0.254070261 0.304014953 0.316655701 0.347846761 0.369429951 0.414024051 0.450076540 0.502139201 0.528240612 0.565732556 0.597033063 0.605632623 0.627890801 0.675007283 0.732315431 0.742439727 0.746353735 0.753539600 0.765769374 0.770144662 0.774569752 0.782304562 0.785491311 0.785763249 0.803006641 0.805417115 0.810411758 0.815558688 0.835620190 0.849749216 0.855254893 0.859913893 0.870157024 0.878803445 0.889988536 0.897673377 0.902695055 0.911528316 0.919840869 0.924935234 0.975640140 1.373878060 1.450030734</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="-1.59761145" y3="-1.66144136" z3="3.33459436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63464619" y3="-2.21852693" z3="2.37945552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61838478" y3="-1.58918343" z3="3.74929458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.99578763" y3="-2.25443765" z3="4.04648565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99023512" y3="-0.27396198" z3="3.1344242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56224507" y3="0.25987565" z3="2.35021497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.04201054" y3="-0.37595597" z3="2.74307909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.96021324" y3="0.60711898" z3="4.38978731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.41470381" y3="1.53617554" z3="4.13372073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.36321958" y3="0.10951023" z3="5.17821345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.34205159" y3="0.97685424" z3="4.95686444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04798648" y3="1.14918426" z3="4.12363773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26271328" y3="1.92115734" z3="5.52730515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.99042549" y3="-0.06137141" z3="5.88613561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88750453" y3="-1.23460456" z3="8.1219766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84961336" y3="-1.62545531" z3="7.74263359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07945659" y3="-0.84527346" z3="9.1473167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89671422" y3="-2.40764908" z3="8.25547103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.31106793" y3="-3.16783056" z3="8.95183282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96223712" y3="-2.03745392" z3="8.72245893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57220601" y3="-3.07070967" z3="6.91781843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09178467" y3="-2.31716138" z3="6.26919676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.51900998" y3="-3.32716825" z3="6.40888596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.68346547" y3="-4.31558081" z3="6.9961998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57614401" y3="-4.73659592" z3="5.97829344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.18700848" y3="-5.09781016" z3="7.59827121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.71044648" y3="-4.0611473" z3="7.57127192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22363409" y3="-3.25771605" z3="7.01157411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6631489" y3="-3.74734924" z3="8.62859102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.3421045" y3="-4.96708643" z3="7.51928204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98320035" y3="-0.70443114" z3="5.47214881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.46302353" y3="-0.13298814" z3="7.19251251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49507121" y3="0.34749587" z3="7.38081592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36455231" y3="2.18990659" z3="8.09217402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57104815" y3="2.03988508" z3="7.01735612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0352873" y3="2.98966774" z3="8.4592581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63982518" y3="1.25378267" z3="8.61233611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89428095" y3="2.53604191" z3="8.32011268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64377097" y3="3.48026871" z3="7.80432564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72604852" y3="2.72096033" z3="9.3996274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9307608" y3="1.45149614" z3="7.82346472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09597265" y3="1.26346823" z3="6.74762164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12366406" y3="0.4971425" z3="8.34364575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.48504647" y3="1.87320489" z3="8.03971552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.02056118" y3="2.87272783" z3="7.49698926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.02676363" y3="1.48342161" z3="8.9814969">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5976,-1.6614,3.3346;-1.6346,-2.2185,2.3795;-2.6184,-1.5892,3.7493;-.9958,-2.2544,4.0465;-.9902,-.274,3.1344;-1.5622,.2599,2.3502;.042,-.376,2.7431;-.9602,.6071,4.3898;-.4147,1.5362,4.1337;-.3632,.1095,5.1782;-2.3421,.9769,4.9569;-3.048,1.1492,4.1236;-2.2627,1.9212,5.5273;-2.9904,-.0614,5.8861;-2.8875,-1.2346,8.122;-3.8496,-1.6255,7.7426;-3.0795,-.8453,9.1473;-1.8967,-2.4076,8.2555;-2.3111,-3.1678,8.9518;-.9622,-2.0375,8.7225;-1.5722,-3.0707,6.9178;-1.0918,-2.3172,6.2692;-2.519,-3.3272,6.4089;-.6835,-4.3156,6.9962;-.5761,-4.7366,5.9783;-1.187,-5.0978,7.5983;.7104,-4.0611,7.5713;1.2236,-3.2577,7.0116;.6631,-3.7473,8.6286;1.3421,-4.9671,7.5193;-3.9832,-.7044,5.4721;-2.463,-.133,7.1925;-1.4951,.3475,7.3808;-7.3646,2.1899,8.0922;-7.571,2.0399,7.0174;-8.0353,2.9897,8.4593;-7.6398,1.2538,8.6123;-5.8943,2.536,8.3201;-5.6438,3.4803,7.8043;-5.726,2.721,9.3996;-4.9308,1.4515,7.8235;-5.096,1.2635,6.7476;-5.1237,.4971,8.3436;-3.485,1.8732,8.0397;-3.0206,2.8727,7.497;-3.0268,1.4834,8.9815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721706742097</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">0.006432073829 0.000769030910 0.030594739934 0.008512887568</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="132">-0.005337685 -0.000337470 0.000097568 0.000141897 0.000220988 0.000334427 0.000459349 0.000831921 0.000931702 0.001079745 0.001410988 0.001714876 0.002601080 0.002786810 0.003386415 0.003810781 0.005282008 0.005739483 0.007158453 0.008416155 0.009497034 0.010489382 0.013020161 0.014836635 0.015209573 0.019433711 0.022352336 0.024651038 0.025972097 0.026072559 0.031836051 0.032532040 0.033013354 0.034099854 0.036480527 0.040931671 0.044532125 0.044996248 0.046931683 0.049567928 0.050196508 0.050627011 0.051104572 0.052250843 0.053110829 0.053862856 0.056932864 0.057656047 0.064411549 0.068954436 0.070212508 0.071389010 0.072546267 0.074030543 0.076630718 0.077515729 0.078502684 0.080683236 0.082555393 0.087329899 0.091581206 0.096701253 0.099078368 0.107127507 0.108337862 0.110489393 0.112383451 0.113476737 0.116774440 0.131498258 0.133564359 0.135802641 0.137961386 0.144018275 0.145738863 0.148395002 0.159406357 0.168516871 0.170094171 0.170930507 0.174748059 0.179930955 0.192683455 0.203018198 0.209922703 0.213265555 0.217258067 0.235331551 0.248968635 0.254074492 0.304057690 0.316659132 0.347850005 0.369450603 0.414024689 0.450077301 0.502140721 0.528260500 0.565738293 0.597039871 0.605829137 0.627894691 0.675011475 0.733234333 0.742450928 0.746355773 0.753546872 0.765781036 0.770146337 0.774676312 0.782304807 0.785495012 0.785793412 0.803037409 0.805420639 0.810434037 0.815596337 0.835626673 0.849755288 0.855255551 0.860085905 0.870170417 0.878830570 0.889990033 0.897718304 0.902746440 0.911553336 0.919848365 0.924943832 0.976131436 1.379269279 1.450246091</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="-1.60554307" y3="-1.65719154" z3="3.32900032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64583426" y3="-2.21092155" z3="2.37210868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62528862" y3="-1.58289333" z3="3.74581994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.00454111" y3="-2.25452364" z3="4.03797856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99403023" y3="-0.27110412" z3="3.13248941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56736225" y3="0.26812949" z3="2.35301193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03627559" y3="-0.37496513" z3="2.73665263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95612319" y3="0.60466114" z3="4.3912344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.40677932" y3="1.53200281" z3="4.13760268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35938724" y3="0.10110003" z3="5.17613816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.33450668" y3="0.97909388" z3="4.96337032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04178458" y3="1.15783017" z3="4.13260429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.24963616" y3="1.92093028" z3="5.53652581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98388988" y3="-0.0594128" z3="5.89090231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88725953" y3="-1.22540662" z3="8.13048873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84980864" y3="-1.61668516" z3="7.75278268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07781754" y3="-0.83640221" z3="9.15640345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89407992" y3="-2.39559779" z3="8.25910819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.30271457" y3="-3.15637564" z3="8.9577688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95814239" y3="-2.02220465" z3="8.72033506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57612152" y3="-3.05781063" z3="6.91954345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09323382" y3="-2.30658428" z3="6.26997729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.52528455" y3="-3.30881559" z3="6.41257343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.69405971" y3="-4.30703514" z3="6.9968647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59150685" y3="-4.73044133" z3="5.97952715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20098827" y3="-5.08486149" z3="7.6017248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.70225945" y3="-4.05928772" z3="7.56879886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21974558" y3="-3.26127208" z3="7.0053587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6585305" y3="-3.74118233" z3="8.62499981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.32787776" y3="-4.96946026" z3="7.51928126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9730749" y3="-0.70689557" z3="5.47391532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.46335186" y3="-0.12503854" z3="7.20033749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49562466" y3="0.35800259" z3="7.39052612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35836042" y3="2.18062101" z3="8.08431221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5625431" y3="2.01937915" z3="7.01062745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02673753" y3="2.98663884" z3="8.44086493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63761945" y3="1.25113514" z3="8.61396107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.88777046" y3="2.52343109" z3="8.3112042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63184631" y3="3.46146329" z3="7.78713941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7183744" y3="2.71652633" z3="9.3890572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92853323" y3="1.43165432" z3="7.82407226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09671764" y3="1.23287349" z3="6.75039341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12291073" y3="0.48267698" z3="8.35418192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.48277548" y3="1.85680251" z3="8.03734583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.02022727" y3="2.85549851" z3="7.49303486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.0264663" y3="1.47237434" z3="8.98593879">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6055,-1.6572,3.329;-1.6458,-2.2109,2.3721;-2.6253,-1.5829,3.7458;-1.0045,-2.2545,4.038;-.994,-.2711,3.1325;-1.5674,.2681,2.353;.0363,-.375,2.7367;-.9561,.6047,4.3912;-.4068,1.532,4.1376;-.3594,.1011,5.1761;-2.3345,.9791,4.9634;-3.0418,1.1578,4.1326;-2.2496,1.9209,5.5365;-2.9839,-.0594,5.8909;-2.8873,-1.2254,8.1305;-3.8498,-1.6167,7.7528;-3.0778,-.8364,9.1564;-1.8941,-2.3956,8.2591;-2.3027,-3.1564,8.9578;-.9581,-2.0222,8.7203;-1.5761,-3.0578,6.9195;-1.0932,-2.3066,6.27;-2.5253,-3.3088,6.4126;-.6941,-4.307,6.9969;-.5915,-4.7304,5.9795;-1.201,-5.0849,7.6017;.7023,-4.0593,7.5688;1.2197,-3.2613,7.0054;.6585,-3.7412,8.625;1.3279,-4.9695,7.5193;-3.9731,-.7069,5.4739;-2.4634,-.125,7.2003;-1.4956,.358,7.3905;-7.3584,2.1806,8.0843;-7.5625,2.0194,7.0106;-8.0267,2.9866,8.4409;-7.6376,1.2511,8.614;-5.8878,2.5234,8.3112;-5.6318,3.4615,7.7871;-5.7184,2.7165,9.3891;-4.9285,1.4317,7.8241;-5.0967,1.2329,6.7504;-5.1229,.4827,8.3542;-3.4828,1.8568,8.0373;-3.0202,2.8555,7.493;-3.0265,1.4724,8.9859;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721851209874</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">0.000972366425 0.000146699859 0.031899862525 0.008512810481</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="132">-0.003659060 -0.000740184 0.000097946 0.000136526 0.000217713 0.000328207 0.000474940 0.000610631 0.000919831 0.001098714 0.001445706 0.001742225 0.002600404 0.002794419 0.003384833 0.003810388 0.005278306 0.005769740 0.007156523 0.008394819 0.009536414 0.010483515 0.012978874 0.014798973 0.015188434 0.019414978 0.022052379 0.024653132 0.025955926 0.026072375 0.031685084 0.032281245 0.033011853 0.034099519 0.036476727 0.040932324 0.044511787 0.044996295 0.046886319 0.049567332 0.050194687 0.050627911 0.051102423 0.052250919 0.053106971 0.053828941 0.056932714 0.057638524 0.064412043 0.068918957 0.070205687 0.071371611 0.072546498 0.074027355 0.076595513 0.077515165 0.078422673 0.080684337 0.082532703 0.087215832 0.091455953 0.096698717 0.099015172 0.107118215 0.108313880 0.110485908 0.112383037 0.113474605 0.116768849 0.131495695 0.133550401 0.135795837 0.137959662 0.144016457 0.145717436 0.148357402 0.159398362 0.168473078 0.170090354 0.170927610 0.174747693 0.179922037 0.192665417 0.203017570 0.209882030 0.213249843 0.217128843 0.235263448 0.248953160 0.254074538 0.304050306 0.316657410 0.347848926 0.369436679 0.414024228 0.450076839 0.502140834 0.528257495 0.565737172 0.597039561 0.605793740 0.627894215 0.675010555 0.733096419 0.742450351 0.746355695 0.753545793 0.765780105 0.770146056 0.774659600 0.782304708 0.785494950 0.785789864 0.803034944 0.805420414 0.810430401 0.815592370 0.835626454 0.849754907 0.855253345 0.860069287 0.870169881 0.878827124 0.889989445 0.897714294 0.902742205 0.911550832 0.919848701 0.924942489 0.976095217 1.378486411 1.450232257</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="-1.61117588" y3="-1.65485301" z3="3.3272972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65395498" y3="-2.20709443" z3="2.36969947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63004568" y3="-1.58002035" z3="3.74590573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.00952774" y3="-2.25404996" z3="4.0342045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9985289" y3="-0.26916578" z3="3.13188164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57434776" y3="0.27274855" z3="2.35611035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02997805" y3="-0.37360122" z3="2.73156145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95415649" y3="0.60377968" z3="4.39249857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.40238667" y3="1.52969395" z3="4.1394662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35663667" y3="0.09673283" z3="5.17471068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.32960337" y3="0.98301796" z3="4.96855213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.03725447" y3="1.16830696" z3="4.1394733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.24059142" y3="1.9214104" z3="5.54708276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.98084594" y3="-0.05456778" z3="5.89352544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89133121" y3="-1.21552145" z3="8.13659818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85239454" y3="-1.60934126" z3="7.75808327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08273215" y3="-0.83007012" z3="9.16333418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.89400865" y3="-2.38213593" z3="8.26042646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29782895" y3="-3.14383966" z3="8.96080147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95732451" y3="-2.00621041" z3="8.71795718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.57977651" y3="-3.0449305" z3="6.92022188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09439618" y3="-2.29610399" z3="6.2697097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.53024266" y3="-3.29287104" z3="6.41439384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.70262085" y3="-4.29756326" z3="6.99788953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.60323337" y3="-4.72329962" z3="5.98124937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21243611" y3="-5.07189429" z3="7.60479222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69526311" y3="-4.05485452" z3="7.56803408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21623139" y3="-3.26099596" z3="7.00192298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65378601" y3="-3.73351971" z3="8.62334242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.31636578" y3="-4.96819572" z3="7.52071004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96321089" y3="-0.70861194" z3="5.47498037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4722253" y3="-0.10763458" z3="7.21191437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49800067" y3="0.36416094" z3="7.39718588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34919786" y3="2.17375321" z3="8.0791147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5535417" y3="2.00668782" z3="7.00613996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01447434" y3="2.98475454" z3="8.43009939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63306072" y3="1.2487028" z3="8.61410776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.87676746" y3="2.51018631" z3="8.3043903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.61525827" y3="3.44389202" z3="7.775403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.70583622" y3="2.7076886" z3="9.38130468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92502469" y3="1.4103697" z3="7.82160645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09916202" y3="1.20760285" z3="6.74949066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12591262" y3="0.46566936" z3="8.35779537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47297965" y3="1.82490265" z3="8.02762134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.01228782" y3="2.82817283" z3="7.48340012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.03127129" y3="1.45916874" z3="8.99189766">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6112,-1.6549,3.3273;-1.654,-2.2071,2.3697;-2.63,-1.58,3.7459;-1.0095,-2.254,4.0342;-.9985,-.2692,3.1319;-1.5743,.2727,2.3561;.03,-.3736,2.7316;-.9542,.6038,4.3925;-.4024,1.5297,4.1395;-.3566,.0967,5.1747;-2.3296,.983,4.9686;-3.0373,1.1683,4.1395;-2.2406,1.9214,5.5471;-2.9808,-.0546,5.8935;-2.8913,-1.2155,8.1366;-3.8524,-1.6093,7.7581;-3.0827,-.8301,9.1633;-1.894,-2.3821,8.2604;-2.2978,-3.1438,8.9608;-.9573,-2.0062,8.718;-1.5798,-3.0449,6.9202;-1.0944,-2.2961,6.2697;-2.5302,-3.2929,6.4144;-.7026,-4.2976,6.9979;-.6032,-4.7233,5.9812;-1.2124,-5.0719,7.6048;.6953,-4.0549,7.568;1.2162,-3.261,7.0019;.6538,-3.7335,8.6233;1.3164,-4.9682,7.5207;-3.9632,-.7086,5.475;-2.4722,-.1076,7.2119;-1.498,.3642,7.3972;-7.3492,2.1738,8.0791;-7.5535,2.0067,7.0061;-8.0145,2.9848,8.4301;-7.6331,1.2487,8.6141;-5.8768,2.5102,8.3044;-5.6153,3.4439,7.7754;-5.7058,2.7077,9.3813;-4.925,1.4104,7.8216;-5.0992,1.2076,6.7495;-5.1259,.4657,8.3578;-3.473,1.8249,8.0276;-3.0123,2.8282,7.4834;-3.0313,1.4592,8.9919;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721996341020</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">0.001591114761 0.000251596643 0.035489979276 0.008513047138</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="132">-0.003670028 -0.002243947 0.000097880 0.000142540 0.000221017 0.000322213 0.000441411 0.000779240 0.000925162 0.001098222 0.001455951 0.001736902 0.002600783 0.002794295 0.003384757 0.003810431 0.005278468 0.005770062 0.007159160 0.008397360 0.009573494 0.010490399 0.012978345 0.014801437 0.015188788 0.019416946 0.022061399 0.024653690 0.025959282 0.026072334 0.031675913 0.032280290 0.033011851 0.034099536 0.036477389 0.040932049 0.044514888 0.044996013 0.046886558 0.049567437 0.050195196 0.050628234 0.051103104 0.052250918 0.053106896 0.053827608 0.056932539 0.057636497 0.064412326 0.068912930 0.070205065 0.071369081 0.072546554 0.074027403 0.076590078 0.077514991 0.078409285 0.080684022 0.082531890 0.087199251 0.091434166 0.096698120 0.099000804 0.107117462 0.108307728 0.110485265 0.112382733 0.113474410 0.116767403 0.131493947 0.133547763 0.135793431 0.137959220 0.144015509 0.145711912 0.148341209 0.159396835 0.168466870 0.170089438 0.170927373 0.174747770 0.179915637 0.192658646 0.203015931 0.209867856 0.213240988 0.217092064 0.235211493 0.248949154 0.254074841 0.304050413 0.316657228 0.347848549 0.369414066 0.414023603 0.450076766 0.502137160 0.528255198 0.565736138 0.597036773 0.605793620 0.627894296 0.675006828 0.733054610 0.742450284 0.746355650 0.753545626 0.765780117 0.770145800 0.774659580 0.782303883 0.785494518 0.785789354 0.803034961 0.805420147 0.810429552 0.815590938 0.835626529 0.849754875 0.855253036 0.860069527 0.870170067 0.878826668 0.889988917 0.897713853 0.902741707 0.911550559 0.919847341 0.924942145 0.976066694 1.378038813 1.450203654</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="-1.61438307" y3="-1.65210384" z3="3.3206293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6577302" y3="-2.20042834" z3="2.36093074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63330712" y3="-1.57710421" z3="3.73853903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01456299" y3="-2.25545594" z3="4.02557006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99912904" y3="-0.26679005" z3="3.13138976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57410253" y3="0.27980955" z3="2.35840386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02882289" y3="-0.37156299" z3="2.7301047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.95260033" y3="0.60045733" z3="4.39594487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.39846231" y3="1.5259064" z3="4.14725837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35586787" y3="0.08858707" z3="5.17571265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.32731495" y3="0.98185445" z3="4.97250683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.03428432" y3="1.16846017" z3="4.14339402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.23924812" y3="1.91812905" z3="5.55517454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97827102" y3="-0.05340452" z3="5.89732969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.89417609" y3="-1.20429483" z3="8.14607825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.85440493" y3="-1.60192347" z3="7.76986669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08286241" y3="-0.82383774" z3="9.17443258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.892272" y3="-2.36810034" z3="8.26173715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29205854" y3="-3.13127116" z3="8.96301755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95424373" y3="-1.99208931" z3="8.71642748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.5821779" y3="-3.03188011" z3="6.92071378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09379874" y3="-2.28593455" z3="6.26894152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.53419093" y3="-3.27634893" z3="6.41623035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.71009829" y3="-4.28856382" z3="6.99726909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.61392674" y3="-4.71478344" z3="5.9805086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22270198" y3="-5.06076369" z3="7.60453769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68953541" y3="-4.05249082" z3="7.56579337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21444381" y3="-3.26266179" z3="6.99772222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65058659" y3="-3.7290775" z3="8.62055525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30567198" y3="-4.96927369" z3="7.51968498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94831599" y3="-0.72025106" z3="5.47934014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.48678838" y3="-0.08351682" z3="7.22864331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.50234897" y3="0.37124117" z3="7.40376181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34248354" y3="2.17040471" z3="8.07586134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54814578" y3="1.99606297" z3="7.0040734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.00465395" y3="2.98727085" z3="8.42019526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63192083" y3="1.2506839" z3="8.61753237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.86731213" y3="2.50037659" z3="8.29878856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.60119709" y3="3.42972689" z3="7.76438526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69527652" y3="2.70319415" z3="9.37465558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9236396" y3="1.39182489" z3="7.82059127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10598144" y3="1.18686478" z3="6.7503842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13272277" y3="0.45226141" z3="8.36304753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46190079" y3="1.78941267" z3="8.01365965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.00636533" y3="2.80088227" z3="7.46908288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.03780028" y3="1.45095791" z3="8.99748073">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6144,-1.6521,3.3206;-1.6577,-2.2004,2.3609;-2.6333,-1.5771,3.7385;-1.0146,-2.2555,4.0256;-.9991,-.2668,3.1314;-1.5741,.2798,2.3584;.0288,-.3716,2.7301;-.9526,.6005,4.3959;-.3985,1.5259,4.1473;-.3559,.0886,5.1757;-2.3273,.9819,4.9725;-3.0343,1.1685,4.1434;-2.2392,1.9181,5.5552;-2.9783,-.0534,5.8973;-2.8942,-1.2043,8.1461;-3.8544,-1.6019,7.7699;-3.0829,-.8238,9.1744;-1.8923,-2.3681,8.2617;-2.2921,-3.1313,8.963;-.9542,-1.9921,8.7164;-1.5822,-3.0319,6.9207;-1.0938,-2.2859,6.2689;-2.5342,-3.2763,6.4162;-.7101,-4.2886,6.9973;-.6139,-4.7148,5.9805;-1.2227,-5.0608,7.6045;.6895,-4.0525,7.5658;1.2144,-3.2627,6.9977;.6506,-3.7291,8.6206;1.3057,-4.9693,7.5197;-3.9483,-.7203,5.4793;-2.4868,-.0835,7.2286;-1.5023,.3712,7.4038;-7.3425,2.1704,8.0759;-7.5481,1.9961,7.0041;-8.0047,2.9873,8.4202;-7.6319,1.2507,8.6175;-5.8673,2.5004,8.2988;-5.6012,3.4297,7.7644;-5.6953,2.7032,9.3747;-4.9236,1.3918,7.8206;-5.106,1.1869,6.7504;-5.1327,.4523,8.363;-3.4619,1.7894,8.0137;-3.0064,2.8009,7.4691;-3.0378,1.451,8.9975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722222230748</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">0.002679429909 0.000295634507 0.023704086975 0.008512709783</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="132">-0.005422063 -0.001797633 0.000097978 0.000145402 0.000220777 0.000318682 0.000447116 0.000848325 0.000919672 0.001093435 0.001452843 0.001734693 0.002601213 0.002796739 0.003385639 0.003810498 0.005279380 0.005770999 0.007158558 0.008396321 0.009562325 0.010486851 0.012975119 0.014797021 0.015187474 0.019413201 0.022025888 0.024653411 0.025956934 0.026072322 0.031643589 0.032261383 0.033011819 0.034099550 0.036476852 0.040929977 0.044496997 0.044995618 0.046866134 0.049566589 0.050191970 0.050627986 0.051098715 0.052250928 0.053106963 0.053808915 0.056932597 0.057630358 0.064410285 0.068903460 0.070202181 0.071366105 0.072546265 0.074027451 0.076583964 0.077515246 0.078384839 0.080684512 0.082520685 0.087166652 0.091398877 0.096698272 0.098980160 0.107114128 0.108303210 0.110482398 0.112382775 0.113473545 0.116764962 0.131489341 0.133546031 0.135788747 0.137958996 0.144014913 0.145702748 0.148323176 0.159394936 0.168445051 0.170087001 0.170924198 0.174747898 0.179911114 0.192653765 0.203004426 0.209857991 0.213236226 0.217044903 0.235188282 0.248911879 0.254062588 0.304024105 0.316640236 0.347839041 0.369301670 0.414023589 0.450070771 0.502131128 0.528251626 0.565735945 0.597036691 0.605788518 0.627894401 0.675004541 0.732981197 0.742450353 0.746353377 0.753544767 0.765780020 0.770145721 0.774658865 0.782303570 0.785494569 0.785789384 0.803034988 0.805420145 0.810414069 0.815584994 0.835624203 0.849754891 0.855251051 0.860069321 0.870167910 0.878826522 0.889970606 0.897704467 0.902741503 0.911550870 0.919846710 0.924935112 0.976047292 1.378020322 1.450201140</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="-1.62028711" y3="-1.6466017" z3="3.30678248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66709035" y3="-2.18784512" z3="2.34314503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63876277" y3="-1.5679683" z3="3.72517133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02449316" y3="-2.25876812" z3="4.00777134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9963409" y3="-0.26383405" z3="3.12764073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5666313" y3="0.2916299" z3="2.35739021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03161507" y3="-0.37204809" z3="2.7273089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.94723191" y3="0.59403673" z3="4.39853643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.38832706" y3="1.51855681" z3="4.157344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35361063" y3="0.07333775" z3="5.17496509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.32152609" y3="0.97760387" z3="4.97574325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.02932304" y3="1.16162674" z3="4.14694343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.23340539" y3="1.91531344" z3="5.55644504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97204029" y3="-0.05415158" z3="5.90451062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88401183" y3="-1.19951993" z3="8.15673618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8473683" y3="-1.59582534" z3="7.78730867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06450909" y3="-0.81776405" z3="9.18564401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88553863" y3="-2.36777559" z3="8.26748878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2869902" y3="-3.13075896" z3="8.96844455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94455791" y3="-1.99769877" z3="8.72132637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58174912" y3="-3.03095057" z3="6.9244465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09214165" y3="-2.28550111" z3="6.27291436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.53636932" y3="-3.27035807" z3="6.42247551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.71399374" y3="-4.29126506" z3="6.9946337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.62217274" y3="-4.71423236" z3="5.97603852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22722804" y3="-5.06416258" z3="7.6005051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68802633" y3="-4.06116868" z3="7.55962318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21502188" y3="-3.27439135" z3="6.98919678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65253261" y3="-3.73593114" z3="8.61396317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30018888" y3="-4.98067496" z3="7.51358441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93987017" y3="-0.72411516" z3="5.4900344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.48194154" y3="-0.07664522" z3="7.23780488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.49584548" y3="0.37424405" z3="7.40776922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35072322" y3="2.16376154" z3="8.06823267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.55268363" y3="1.97235889" z3="6.99823406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.01720317" y3="2.98415415" z3="8.39746678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64001323" y3="1.25159813" z3="8.62338813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.8771325" y3="2.50329325" z3="8.29211901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.61525746" y3="3.42819967" z3="7.74752784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71143435" y3="2.72083759" z3="9.36655561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92468762" y3="1.39404258" z3="7.83102684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10382532" y3="1.1741069" z3="6.76296814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12923783" y3="0.46058592" z3="8.38578128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46285942" y3="1.79726275" z3="8.01722808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.01761181" y3="2.81347416" z3="7.46785006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.03532628" y3="1.47038725" z3="8.99987353">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6203,-1.6466,3.3068;-1.6671,-2.1878,2.3431;-2.6388,-1.568,3.7252;-1.0245,-2.2588,4.0078;-.9963,-.2638,3.1276;-1.5666,.2916,2.3574;.0316,-.372,2.7273;-.9472,.594,4.3985;-.3883,1.5186,4.1573;-.3536,.0733,5.175;-2.3215,.9776,4.9757;-3.0293,1.1616,4.1469;-2.2334,1.9153,5.5564;-2.972,-.0542,5.9045;-2.884,-1.1995,8.1567;-3.8474,-1.5958,7.7873;-3.0645,-.8178,9.1856;-1.8855,-2.3678,8.2675;-2.287,-3.1308,8.9684;-.9446,-1.9977,8.7213;-1.5817,-3.031,6.9244;-1.0921,-2.2855,6.2729;-2.5364,-3.2704,6.4225;-.714,-4.2913,6.9946;-.6222,-4.7142,5.976;-1.2272,-5.0642,7.6005;.688,-4.0612,7.5596;1.215,-3.2744,6.9892;.6525,-3.7359,8.614;1.3002,-4.9807,7.5136;-3.9399,-.7241,5.49;-2.4819,-.0766,7.2378;-1.4958,.3742,7.4078;-7.3507,2.1638,8.0682;-7.5527,1.9724,6.9982;-8.0172,2.9842,8.3975;-7.64,1.2516,8.6234;-5.8771,2.5033,8.2921;-5.6153,3.4282,7.7475;-5.7114,2.7208,9.3666;-4.9247,1.394,7.831;-5.1038,1.1741,6.763;-5.1292,.4606,8.3858;-3.4629,1.7973,8.0172;-3.0176,2.8135,7.4679;-3.0353,1.4704,8.9999;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722132995998</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">0.008031642685 0.000904181904 0.036079603734 0.008512851425</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="132">-0.004060596 -0.000159438 0.000099259 0.000165231 0.000220239 0.000337853 0.000425389 0.000738341 0.000943327 0.001177023 0.001545164 0.001836646 0.002605873 0.002856987 0.003395011 0.003812448 0.005281625 0.005783839 0.007166263 0.008398895 0.009579480 0.010486747 0.012972275 0.014799122 0.015188467 0.019420863 0.022144731 0.024653519 0.025972077 0.026072455 0.031736864 0.032384033 0.033012861 0.034099584 0.036478576 0.040930064 0.044527226 0.044995734 0.046923362 0.049567598 0.050194155 0.050627824 0.051103671 0.052251063 0.053113461 0.053848407 0.056933637 0.057651024 0.064413058 0.068954642 0.070211600 0.071399624 0.072546166 0.074027507 0.076643103 0.077521708 0.078500377 0.080689941 0.082547646 0.087309003 0.091596402 0.096702679 0.099069873 0.107129025 0.108336371 0.110486047 0.112384184 0.113477465 0.116774272 0.131492188 0.133571289 0.135799744 0.137961444 0.144015136 0.145750140 0.148404750 0.159426363 0.168518695 0.170096352 0.170927435 0.174748468 0.179925573 0.192691960 0.203025145 0.209973153 0.213281138 0.217353760 0.235292406 0.248905663 0.254063193 0.304063571 0.316646432 0.347844159 0.369300017 0.414023718 0.450072046 0.502131390 0.528270333 0.565739746 0.597040780 0.606002981 0.627894388 0.675007225 0.733495773 0.742454337 0.746353428 0.753545816 0.765784784 0.770148869 0.774765803 0.782303557 0.785497377 0.785812822 0.803041541 0.805421808 0.810414535 0.815605946 0.835624241 0.849756717 0.855253482 0.860135300 0.870173335 0.878826015 0.889976313 0.897718170 0.902754700 0.911557764 0.919847472 0.924938777 0.976138169 1.381810334 1.450287401</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="-1.62402427" y3="-1.64697952" z3="3.3164768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67413953" y3="-2.19288332" z3="2.35561494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64090148" y3="-1.56654799" z3="3.73889813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02507255" y3="-2.25527928" z3="4.01788838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00101442" y3="-0.26506492" z3="3.12774209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57470413" y3="0.28616998" z3="2.3570449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02546162" y3="-0.37508351" z3="2.72365026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.94629687" y3="0.59959517" z3="4.39371145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.38778608" y3="1.52253036" z3="4.14483145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.35045029" y3="0.08280065" z3="5.17078903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.31748" y3="0.98601934" z3="4.97591001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.02743858" y3="1.17540421" z3="4.14974056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.22247609" y3="1.92355637" z3="5.55491049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.97007997" y3="-0.04901526" z3="5.90271579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.88018303" y3="-1.2078704" z3="8.14687363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.84458765" y3="-1.59844529" z3="7.77364126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06428385" y3="-0.82244862" z3="9.17472887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8872105" y3="-2.37924798" z3="8.26519676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29225936" y3="-3.13924758" z3="8.96678833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94691944" y3="-2.0086789" z3="8.71966742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58135603" y3="-3.04401255" z3="6.92379239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09509854" y3="-2.29782255" z3="6.27075223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.53505327" y3="-3.28773464" z3="6.42211273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.70969319" y3="-4.30091967" z3="6.99777498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.6165302" y3="-4.72676823" z3="5.98055702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2204312" y3="-5.07329284" z3="7.60643267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69174893" y3="-4.06507155" z3="7.56190174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21511663" y3="-3.27579895" z3="6.99170284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65617686" y3="-3.74084387" z3="8.61653809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30738393" y3="-4.98208473" z3="7.51458211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95243717" y3="-0.70294206" z3="5.48568226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.46330267" y3="-0.09926267" z3="7.22160475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.48821453" y3="0.37145537" z3="7.40554366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35503709" y3="2.15863541" z3="8.06501209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.55200846" y3="1.96944351" z3="6.99428764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.02799402" y3="2.97188358" z3="8.39599606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63669991" y3="1.24232043" z3="8.61596098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.88591602" y3="2.50944512" z3="8.29296804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.62852097" y3="3.43570825" z3="7.74918545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72318865" y3="2.72729287" z3="9.36727096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92409352" y3="1.40782464" z3="7.83433416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09538427" y3="1.18296068" z3="6.76611735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11950772" y3="0.47243844" z3="8.38856167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47364067" y3="1.83334235" z3="8.03301524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.02328475" y3="2.83836746" z3="7.48266988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.02515585" y3="1.47660887" z3="8.99671071">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.624,-1.647,3.3165;-1.6741,-2.1929,2.3556;-2.6409,-1.5665,3.7389;-1.0251,-2.2553,4.0179;-1.001,-.2651,3.1277;-1.5747,.2862,2.357;.0255,-.3751,2.7237;-.9463,.5996,4.3937;-.3878,1.5225,4.1448;-.3505,.0828,5.1708;-2.3175,.986,4.9759;-3.0274,1.1754,4.1497;-2.2225,1.9236,5.5549;-2.9701,-.049,5.9027;-2.8802,-1.2079,8.1469;-3.8446,-1.5984,7.7736;-3.0643,-.8224,9.1747;-1.8872,-2.3792,8.2652;-2.2923,-3.1392,8.9668;-.9469,-2.0087,8.7197;-1.5814,-3.044,6.9238;-1.0951,-2.2978,6.2708;-2.5351,-3.2877,6.4221;-.7097,-4.3009,6.9978;-.6165,-4.7268,5.9806;-1.2204,-5.0733,7.6064;.6917,-4.0651,7.5619;1.2151,-3.2758,6.9917;.6562,-3.7408,8.6165;1.3074,-4.9821,7.5146;-3.9524,-.7029,5.4857;-2.4633,-.0993,7.2216;-1.4882,.3715,7.4055;-7.355,2.1586,8.065;-7.552,1.9694,6.9943;-8.028,2.9719,8.396;-7.6367,1.2423,8.616;-5.8859,2.5094,8.293;-5.6285,3.4357,7.7492;-5.7232,2.7273,9.3673;-4.9241,1.4078,7.8343;-5.0954,1.183,6.7661;-5.1195,.4724,8.3886;-3.4736,1.8333,8.033;-3.0233,2.8384,7.4827;-3.0252,1.4766,8.9967;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722007134361</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">0.001296118324 0.000179974893 0.024206503762 0.008512895126</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="132">-0.004594015 -0.000165703 0.000098843 0.000156717 0.000219275 0.000344205 0.000443033 0.000739472 0.000949144 0.001208711 0.001566839 0.001900229 0.002608761 0.002897326 0.003402587 0.003813273 0.005283561 0.005793933 0.007168785 0.008411459 0.009694755 0.010500237 0.012978759 0.014798596 0.015188223 0.019416516 0.022090281 0.024652506 0.025968047 0.026072261 0.031707829 0.032345443 0.033012537 0.034099600 0.036478357 0.040930246 0.044518316 0.044995585 0.046907234 0.049566369 0.050193517 0.050626787 0.051102857 0.052251002 0.053112923 0.053835386 0.056932964 0.057642874 0.064413947 0.068938899 0.070210806 0.071392987 0.072545683 0.074027326 0.076628745 0.077518110 0.078478359 0.080684807 0.082542624 0.087278680 0.091558186 0.096701449 0.099049078 0.107128858 0.108327198 0.110485569 0.112382931 0.113477199 0.116771886 0.131490339 0.133564611 0.135799351 0.137960520 0.144014892 0.145737141 0.148395505 0.159412250 0.168510959 0.170095554 0.170925998 0.174748375 0.179924595 0.192688337 0.203010411 0.209956189 0.213276533 0.217311006 0.235259595 0.248902177 0.254061507 0.304056989 0.316645848 0.347842062 0.369299565 0.414022168 0.450069086 0.502130716 0.528262209 0.565735612 0.597040635 0.605959608 0.627891232 0.674992317 0.733437640 0.742453555 0.746348378 0.753545444 0.765784745 0.770148890 0.774763715 0.782303160 0.785496161 0.785811758 0.803040966 0.805421775 0.810413693 0.815605517 0.835621227 0.849756651 0.855248407 0.860134549 0.870169162 0.878824459 0.889974410 0.897716301 0.902754044 0.911557138 0.919846942 0.924937566 0.976091661 1.381595442 1.450273847</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="-1.63431029" y3="-1.6442581" z3="3.32429071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69139358" y3="-2.19365887" z3="2.36567555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64842539" y3="-1.55987063" z3="3.75279466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03215063" y3="-2.25100591" z3="4.02437124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0095067" y3="-0.26427462" z3="3.12628761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58845529" y3="0.28603782" z3="2.35872408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01345108" y3="-0.37781285" z3="2.71401987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9418689" y3="0.60424681" z3="4.38912222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.38136563" y3="1.52424291" z3="4.13291628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.34282233" y3="0.08746589" z3="5.16380026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.30662305" y3="0.9980616" z3="4.98087134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.01947307" y3="1.1988865" z3="4.15967042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.19986007" y3="1.93223006" z3="5.56307046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.96368456" y3="-0.03892725" z3="5.90383781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8753693" y3="-1.20987932" z3="8.14240125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8403116" y3="-1.59588458" z3="7.76549456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06243664" y3="-0.82185924" z3="9.16919583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88700669" y3="-2.38378848" z3="8.2657423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29344813" y3="-3.14138162" z3="8.9689692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94602711" y3="-2.01327073" z3="8.71878593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58335082" y3="-3.04987159" z3="6.92486352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0981298" y3="-2.30407123" z3="6.27074178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.53794456" y3="-3.29342368" z3="6.42465112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.71238689" y3="-4.30666705" z3="7.00031864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.6212142" y3="-4.73561695" z3="5.98426934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22247029" y3="-5.0766107" z3="7.61255969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68993427" y3="-4.06900355" z3="7.56150169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21180029" y3="-3.28044763" z3="6.988871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65601226" y3="-3.74254788" z3="8.61550905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30584259" y3="-4.98584239" z3="7.51496758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95740472" y3="-0.67873556" z3="5.48463781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.44686391" y3="-0.10948267" z3="7.21458312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.47733812" y3="0.36954055" z3="7.40719986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35639583" y3="2.14496722" z3="8.05456118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54656893" y3="1.94584953" z3="6.98431618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.03588902" y3="2.95631948" z3="8.3763701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63327045" y3="1.23093275" z3="8.61179612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89146777" y3="2.50782815" z3="8.28588984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63708476" y3="3.43039408" z3="7.73442706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7340001" y3="2.73636062" z3="9.35886508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92013431" y3="1.40891642" z3="7.84156548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08398131" y3="1.16936073" z3="6.77491886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10824563" y3="0.47715877" z3="8.40444717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47765119" y3="1.85295247" z3="8.04532459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.03028616" y3="2.85515331" z3="7.4939164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.01439158" y3="1.48174368" z3="8.99677441">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6343,-1.6443,3.3243;-1.6914,-2.1937,2.3657;-2.6484,-1.5599,3.7528;-1.0322,-2.251,4.0244;-1.0095,-.2643,3.1263;-1.5885,.286,2.3587;.0135,-.3778,2.714;-.9419,.6042,4.3891;-.3814,1.5242,4.1329;-.3428,.0875,5.1638;-2.3066,.9981,4.9809;-3.0195,1.1989,4.1597;-2.1999,1.9322,5.5631;-2.9637,-.0389,5.9038;-2.8754,-1.2099,8.1424;-3.8403,-1.5959,7.7655;-3.0624,-.8219,9.1692;-1.887,-2.3838,8.2657;-2.2934,-3.1414,8.969;-.946,-2.0133,8.7188;-1.5834,-3.0499,6.9249;-1.0981,-2.3041,6.2707;-2.5379,-3.2934,6.4247;-.7124,-4.3067,7.0003;-.6212,-4.7356,5.9843;-1.2225,-5.0766,7.6126;.6899,-4.069,7.5615;1.2118,-3.2804,6.9889;.656,-3.7425,8.6155;1.3058,-4.9858,7.515;-3.9574,-.6787,5.4846;-2.4469,-.1095,7.2146;-1.4773,.3695,7.4072;-7.3564,2.145,8.0546;-7.5466,1.9458,6.9843;-8.0359,2.9563,8.3764;-7.6333,1.2309,8.6118;-5.8915,2.5078,8.2859;-5.6371,3.4304,7.7344;-5.734,2.7364,9.3589;-4.9201,1.4089,7.8416;-5.084,1.1694,6.7749;-5.1082,.4772,8.4044;-3.4777,1.853,8.0453;-3.0303,2.8552,7.4939;-3.0144,1.4817,8.9968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722001214391</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">0.001876404729 0.000225568855 0.025845495494 0.008513918193</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="132">-0.003847769 -0.000343007 0.000096260 0.000116104 0.000219129 0.000353570 0.000415804 0.000553644 0.000947412 0.001212801 0.001576648 0.001909285 0.002610872 0.002908931 0.003408271 0.003813481 0.005285881 0.005793912 0.007170435 0.008412520 0.009684764 0.010497984 0.012977141 0.014795941 0.015186951 0.019417248 0.022083396 0.024651907 0.025970002 0.026072180 0.031707979 0.032355341 0.033012622 0.034099612 0.036478304 0.040930488 0.044522217 0.044995614 0.046914787 0.049565968 0.050193281 0.050625852 0.051103169 0.052251077 0.053117568 0.053833685 0.056932687 0.057645130 0.064416192 0.068942711 0.070210839 0.071394009 0.072545463 0.074027506 0.076632614 0.077516590 0.078483641 0.080683670 0.082544793 0.087289661 0.091573552 0.096703699 0.099054729 0.107129973 0.108332584 0.110485346 0.112382759 0.113477162 0.116772192 0.131490541 0.133565326 0.135799812 0.137960787 0.144015041 0.145737145 0.148403554 0.159411423 0.168516408 0.170098699 0.170926299 0.174748504 0.179927429 0.192693104 0.203007497 0.209955888 0.213282360 0.217315128 0.235307083 0.248933006 0.254063928 0.304076686 0.316657921 0.347849079 0.369299803 0.414022390 0.450070259 0.502130649 0.528266880 0.565736227 0.597042184 0.605959083 0.627891635 0.674992345 0.733471013 0.742453740 0.746350935 0.753545388 0.765784897 0.770149476 0.774763655 0.782303477 0.785496056 0.785812449 0.803040960 0.805422402 0.810421245 0.815605220 0.835621203 0.849756600 0.855248341 0.860134524 0.870169078 0.878837551 0.889976229 0.897716572 0.902753896 0.911556768 0.919848622 0.924937190 0.976097773 1.381931909 1.450280168</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="-1.6453624" y3="-1.64074793" z3="3.32683183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71060865" y3="-2.19140961" z3="2.36944436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65619843" y3="-1.55245319" z3="3.76237058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03974485" y3="-2.24792538" z3="4.02362584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01825107" y3="-0.26285539" z3="3.12230543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60265243" y3="0.28891412" z3="2.35990924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00053615" y3="-0.37974814" z3="2.70069769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.93590986" y3="0.60615437" z3="4.38388038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3722908" y3="1.52284451" z3="4.12255774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.33392975" y3="0.08637004" z3="5.15433403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2933734" y3="1.00860489" z3="4.98636873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00928328" y3="1.22048123" z3="4.1707802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.17401458" y3="1.93909662" z3="5.57162332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.95420621" y3="-0.02887361" z3="5.90675865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86958757" y3="-1.20800929" z3="8.1412498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83539184" y3="-1.59007651" z3="7.76250732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05737531" y3="-0.81808124" z3="9.16729661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88616338" y3="-2.38542383" z3="8.26762187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29473757" y3="-3.14039916" z3="8.97257259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94363029" y3="-2.01696771" z3="8.71928077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.5861117" y3="-3.05391145" z3="6.9272987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1015727" y3="-2.30915801" z3="6.27143804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.54214136" y3="-3.29678643" z3="6.42942888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.71674845" y3="-4.3114697" z3="7.00307388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.62856835" y3="-4.74267975" z3="5.98774295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22621826" y3="-5.07933526" z3="7.61840634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68697492" y3="-4.07331129" z3="7.56035628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20811307" y3="-3.28711864" z3="6.98381752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65542762" y3="-3.74292397" z3="8.61322338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30197545" y3="-4.99080814" z3="7.51585513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95288237" y3="-0.6606871" z3="5.48615686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.43346244" y3="-0.11173309" z3="7.21276782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.46671079" y3="0.36993552" z3="7.41088903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35875083" y3="2.13002969" z3="8.04249748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54146075" y3="1.92077405" z3="6.97313992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.04464998" y3="2.94002388" z3="8.3538083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63327244" y3="1.21932894" z3="8.60593656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89759165" y3="2.50432087" z3="8.27882829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64556806" y3="3.42302648" z3="7.72025571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74770824" y3="2.74384607" z3="9.3503984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91619923" y3="1.40822081" z3="7.85057677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07239604" y3="1.15497895" z3="6.7859607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09908042" y3="0.48114938" z3="8.4223423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47927677" y3="1.86626095" z3="8.05671277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.03816207" y3="2.87025395" z3="7.50571823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.00575148" y3="1.48873473" z3="8.99924097">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6454,-1.6407,3.3268;-1.7106,-2.1914,2.3694;-2.6562,-1.5525,3.7624;-1.0397,-2.2479,4.0236;-1.0183,-.2629,3.1223;-1.6027,.2889,2.3599;.0005,-.3797,2.7007;-.9359,.6062,4.3839;-.3723,1.5228,4.1226;-.3339,.0864,5.1543;-2.2934,1.0086,4.9864;-3.0093,1.2205,4.1708;-2.174,1.9391,5.5716;-2.9542,-.0289,5.9068;-2.8696,-1.208,8.1412;-3.8354,-1.5901,7.7625;-3.0574,-.8181,9.1673;-1.8862,-2.3854,8.2676;-2.2947,-3.1404,8.9726;-.9436,-2.017,8.7193;-1.5861,-3.0539,6.9273;-1.1016,-2.3092,6.2714;-2.5421,-3.2968,6.4294;-.7167,-4.3115,7.0031;-.6286,-4.7427,5.9877;-1.2262,-5.0793,7.6184;.687,-4.0733,7.5604;1.2081,-3.2871,6.9838;.6554,-3.7429,8.6132;1.302,-4.9908,7.5159;-3.9529,-.6607,5.4862;-2.4335,-.1117,7.2128;-1.4667,.3699,7.4109;-7.3588,2.13,8.0425;-7.5415,1.9208,6.9731;-8.0446,2.94,8.3538;-7.6333,1.2193,8.6059;-5.8976,2.5043,8.2788;-5.6456,3.423,7.7203;-5.7477,2.7438,9.3504;-4.9162,1.4082,7.8506;-5.0724,1.155,6.786;-5.0991,.4811,8.4223;-3.4793,1.8663,8.0567;-3.0382,2.8703,7.5057;-3.0058,1.4887,8.9992;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722029557019</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">0.000391002777 0.000102493133 0.031462685860 0.008510333314</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="132">-0.003818456 -0.000196792 0.000096824 0.000129613 0.000217638 0.000365756 0.000436340 0.000604647 0.000946311 0.001211991 0.001581242 0.001908871 0.002611993 0.002909094 0.003409431 0.003813726 0.005285437 0.005794126 0.007170539 0.008412815 0.009682568 0.010503806 0.012980794 0.014797257 0.015186545 0.019418187 0.022082526 0.024652430 0.025969845 0.026072691 0.031710131 0.032356567 0.033012607 0.034099623 0.036478505 0.040930527 0.044521958 0.044995468 0.046914672 0.049565636 0.050193107 0.050625665 0.051103583 0.052251242 0.053116856 0.053833050 0.056932314 0.057645727 0.064416338 0.068943348 0.070211573 0.071393210 0.072546164 0.074026432 0.076635238 0.077515051 0.078484458 0.080682881 0.082545442 0.087293817 0.091572859 0.096704334 0.099055050 0.107130302 0.108335004 0.110485735 0.112382856 0.113477299 0.116772443 0.131490469 0.133565303 0.135799931 0.137961301 0.144014397 0.145743104 0.148403459 0.159412429 0.168516014 0.170099311 0.170926349 0.174748441 0.179929028 0.192693224 0.203005725 0.209960781 0.213288141 0.217319220 0.235303709 0.248941147 0.254064045 0.304080400 0.316657634 0.347849847 0.369301325 0.414025063 0.450073487 0.502137309 0.528268928 0.565741435 0.597042281 0.605959854 0.627898506 0.675012824 0.733470392 0.742454451 0.746362683 0.753545340 0.765785314 0.770149630 0.774763773 0.782304457 0.785495971 0.785812796 0.803042587 0.805424231 0.810422009 0.815605113 0.835626128 0.849756522 0.855248286 0.860134067 0.870170990 0.878844746 0.889978975 0.897719007 0.902753720 0.911557609 0.919861334 0.924937086 0.976138339 1.381979640 1.450300782</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="-1.65608988" y3="-1.63658625" z3="3.3280312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72892267" y3="-2.18677102" z3="2.37096952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66402933" y3="-1.54392806" z3="3.76922643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04895027" y3="-2.24636486" z3="4.02117507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02460977" y3="-0.26117934" z3="3.12023004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61167578" y3="0.29361394" z3="2.36224222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00927956" y3="-0.38212402" z3="2.69182405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92998874" y3="0.60681005" z3="4.38147799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.36249874" y3="1.52026474" z3="4.11712928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.32686258" y3="0.0831574" z3="5.14836782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.28105752" y3="1.01739549" z3="4.99196347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15143684" y3="1.94413761" z3="5.58056655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.94635481" y3="-0.01909555" z3="5.91036425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86440113" y3="-1.20378575" z3="8.14230373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.83158941" y3="-1.58206463" z3="7.76324704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05085737" y3="-0.81404486" z3="9.16873179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88462317" y3="-2.38399673" z3="8.2679612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29415866" y3="-3.13683157" z3="8.97447778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94026842" y3="-2.01760593" z3="8.71739643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58885751" y3="-3.05509488" z3="6.92801261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10445673" y3="-2.31247217" z3="6.26958475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.54648138" y3="-3.2972452" z3="6.43274689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.72182063" y3="-4.31426816" z3="7.0045586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63705515" y3="-4.74819188" z3="5.99008896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23136338" y3="-5.07953205" z3="7.62308667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68386991" y3="-4.07800092" z3="7.55775938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20522301" y3="-3.29401749" z3="6.97849083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65589356" y3="-3.74575875" z3="8.61013065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.29676358" y3="-4.99692421" z3="7.5132296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95068334" y3="-0.64329856" z3="5.48902301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.42397124" y3="-0.1091768" z3="7.21450421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.45787754" y3="0.37270122" z3="7.41564292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35960665" y3="2.11545448" z3="8.0306623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53500187" y3="1.88931136" z3="6.9629758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05210903" y3="2.92614411" z3="8.32633292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63150433" y3="1.21085194" z3="8.60583979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9020056" y3="2.50158035" z3="8.26980687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65190757" y3="3.41341932" z3="7.69862036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75874066" y3="2.75775975" z3="9.33882969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91359974" y3="1.40402765" z3="7.86215524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0668556" y3="1.13228645" z3="6.80117018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09252441" y3="0.48487521" z3="8.44872398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47984948" y3="1.87283753" z3="8.06433368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04629385" y3="2.87825283" z3="7.51129681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99673598" y3="1.49461997" z3="9.00181551">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6561,-1.6366,3.328;-1.7289,-2.1868,2.371;-2.664,-1.5439,3.7692;-1.049,-2.2464,4.0212;-1.0246,-.2612,3.1202;-1.6117,.2936,2.3622;-.0093,-.3821,2.6918;-.93,.6068,4.3815;-.3625,1.5203,4.1171;-.3269,.0832,5.1484;-2.2811,1.0174,4.992;-2.9988,1.2393,4.1808;-2.1514,1.9441,5.5806;-2.9464,-.0191,5.9104;-2.8644,-1.2038,8.1423;-3.8316,-1.5821,7.7632;-3.0509,-.814,9.1687;-1.8846,-2.384,8.268;-2.2942,-3.1368,8.9745;-.9403,-2.0176,8.7174;-1.5889,-3.0551,6.928;-1.1045,-2.3125,6.2696;-2.5465,-3.2972,6.4327;-.7218,-4.3143,7.0046;-.6371,-4.7482,5.9901;-1.2314,-5.0795,7.6231;.6839,-4.078,7.5578;1.2052,-3.294,6.9785;.6559,-3.7458,8.6101;1.2968,-4.9969,7.5132;-3.9507,-.6433,5.489;-2.424,-.1092,7.2145;-1.4579,.3727,7.4156;-7.3596,2.1155,8.0307;-7.535,1.8893,6.963;-8.0521,2.9261,8.3263;-7.6315,1.2109,8.6058;-5.902,2.5016,8.2698;-5.6519,3.4134,7.6986;-5.7587,2.7578,9.3388;-4.9136,1.404,7.8622;-5.0669,1.1323,6.8012;-5.0925,.4849,8.4487;-3.4798,1.8728,8.0643;-3.0463,2.8783,7.5113;-2.9967,1.4946,9.0018;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722069935282</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">0.001019140421 0.000166866942 0.024054290027 0.008513433223</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="132">-0.003965006 0.000002185 0.000097740 0.000112956 0.000250063 0.000417489 0.000439126 0.000558017 0.000948474 0.001219837 0.001581083 0.001912900 0.002617145 0.002910314 0.003411085 0.003815581 0.005285454 0.005795672 0.007170616 0.008413194 0.009684809 0.010516097 0.012985974 0.014800939 0.015186372 0.019417924 0.022082241 0.024653518 0.025969984 0.026073137 0.031709369 0.032357772 0.033012586 0.034099709 0.036479556 0.040933959 0.044522524 0.044995381 0.046914771 0.049565450 0.050193014 0.050624458 0.051103875 0.052251323 0.053116501 0.053832466 0.056931192 0.057645695 0.064414718 0.068943124 0.070211665 0.071392940 0.072545705 0.074029390 0.076635018 0.077514871 0.078487250 0.080688888 0.082545773 0.087295805 0.091573353 0.096704746 0.099055047 0.107132342 0.108336122 0.110485443 0.112383046 0.113477401 0.116772857 0.131490937 0.133565453 0.135800193 0.137961359 0.144014744 0.145742354 0.148404347 0.159416879 0.168516228 0.170099394 0.170926337 0.174748454 0.179928642 0.192693329 0.203009920 0.209971257 0.213289324 0.217319738 0.235303939 0.249002346 0.254064053 0.304081707 0.316660912 0.347850756 0.369308097 0.414025440 0.450074656 0.502137845 0.528276387 0.565741737 0.597042213 0.605960410 0.627898329 0.675012941 0.733472326 0.742454589 0.746362601 0.753545433 0.765785297 0.770149633 0.774763289 0.782304213 0.785496329 0.785813536 0.803042508 0.805424354 0.810454090 0.815606955 0.835626235 0.849756543 0.855250718 0.860133655 0.870170860 0.878870812 0.889978974 0.897718874 0.902753915 0.911557528 0.919861474 0.924936639 0.976143171 1.381987167 1.450317946</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="-1.66914417" y3="-1.63192066" z3="3.32738334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75059319" y3="-2.18054252" z3="2.36998596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67373454" y3="-1.53572176" z3="3.77559184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05951696" y3="-2.24488801" z3="4.01571086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03380617" y3="-0.25865944" z3="3.11712256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62514465" y3="0.30004983" z3="2.36513198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02245133" y3="-0.3828838" z3="2.67978436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92471139" y3="0.60664439" z3="4.37949007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35299846" y3="1.51680579" z3="4.11267368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31933866" y3="0.07779697" z3="5.14128492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26872976" y3="1.02601329" z3="5.00045725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98930623" y3="1.25839164" z3="4.19450883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12825383" y3="1.94850734" z3="5.59368715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93634203" y3="-0.00991891" z3="5.91707758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85899335" y3="-1.19638119" z3="8.14823488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82723129" y3="-1.57219077" z3="7.76960645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04343979" y3="-0.80816488" z3="9.17545464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88155552" y3="-2.37879019" z3="8.27063735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.29075161" y3="-3.13017844" z3="8.97889853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93480935" y3="-2.01459808" z3="8.71686389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59189618" y3="-3.05207971" z3="6.93039531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1069328" y3="-2.31200567" z3="6.26948173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55173707" y3="-3.29195949" z3="6.43837365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.72893086" y3="-4.31414322" z3="7.00630478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64917391" y3="-4.75048693" z3="5.9924511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23922453" y3="-5.0762596" z3="7.62811818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.67945723" y3="-4.08185142" z3="7.5543641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20198354" y3="-3.30134591" z3="6.97137467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6561338" y3="-3.74680197" z3="8.60600386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2886364" y3="-5.0032712" z3="7.51021283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93942504" y3="-0.63380907" z3="5.4949538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.41777486" y3="-0.09976173" z3="7.22285148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44994586" y3="0.37861193" z3="7.42431035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3585018" y3="2.10128291" z3="8.01593022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52735165" y3="1.86731698" z3="6.94990286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05465372" y3="2.91121296" z3="8.30227863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63148667" y3="1.20080519" z3="8.59596138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90347187" y3="2.49347502" z3="8.25902164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65176686" y3="3.39959586" z3="7.68065488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76737426" y3="2.76029272" z3="9.3257068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91019937" y3="1.39503491" z3="7.86782299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05915051" y3="1.11001624" z3="6.80998067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08931661" y3="0.48312656" z3="8.4645588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47708794" y3="1.86889817" z3="8.06737363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04964065" y3="2.87707391" z3="7.51299122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99428449" y3="1.49811817" z3="9.00692258">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6691,-1.6319,3.3274;-1.7506,-2.1805,2.37;-2.6737,-1.5357,3.7756;-1.0595,-2.2449,4.0157;-1.0338,-.2587,3.1171;-1.6251,.3,2.3651;-.0225,-.3829,2.6798;-.9247,.6066,4.3795;-.353,1.5168,4.1127;-.3193,.0778,5.1413;-2.2687,1.026,5.0005;-2.9893,1.2584,4.1945;-2.1283,1.9485,5.5937;-2.9363,-.0099,5.9171;-2.859,-1.1964,8.1482;-3.8272,-1.5722,7.7696;-3.0434,-.8082,9.1755;-1.8816,-2.3788,8.2706;-2.2908,-3.1302,8.9789;-.9348,-2.0146,8.7169;-1.5919,-3.0521,6.9304;-1.1069,-2.312,6.2695;-2.5517,-3.292,6.4384;-.7289,-4.3141,7.0063;-.6492,-4.7505,5.9925;-1.2392,-5.0763,7.6281;.6795,-4.0819,7.5544;1.202,-3.3013,6.9714;.6561,-3.7468,8.606;1.2886,-5.0033,7.5102;-3.9394,-.6338,5.495;-2.4178,-.0998,7.2229;-1.4499,.3786,7.4243;-7.3585,2.1013,8.0159;-7.5274,1.8673,6.9499;-8.0547,2.9112,8.3023;-7.6315,1.2008,8.596;-5.9035,2.4935,8.259;-5.6518,3.3996,7.6807;-5.7674,2.7603,9.3257;-4.9102,1.395,7.8678;-5.0592,1.11,6.81;-5.0893,.4831,8.4646;-3.4771,1.8689,8.0674;-3.0496,2.8771,7.513;-2.9943,1.4981,9.0069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722103521962</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">0.001432501921 0.000232971996 0.035292108675 0.008511189859</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="132">-0.004091237 -0.000126321 0.000100781 0.000145557 0.000237359 0.000413328 0.000480717 0.000940311 0.000968693 0.001223707 0.001582384 0.001918678 0.002639114 0.002935702 0.003412474 0.003822415 0.005285614 0.005795686 0.007170660 0.008412823 0.009691049 0.010514612 0.012986226 0.014801393 0.015186963 0.019421088 0.022095743 0.024653019 0.025971486 0.026074073 0.031719505 0.032384555 0.033012700 0.034099880 0.036479640 0.040936201 0.044524734 0.044995320 0.046919710 0.049565626 0.050194780 0.050623952 0.051104192 0.052251311 0.053115886 0.053838597 0.056931430 0.057648544 0.064414701 0.068945060 0.070211476 0.071392928 0.072545580 0.074028810 0.076639639 0.077515599 0.078486763 0.080692419 0.082554867 0.087319081 0.091580752 0.096705083 0.099064184 0.107134326 0.108342938 0.110486616 0.112382963 0.113477335 0.116772572 0.131490583 0.133567025 0.135800778 0.137961767 0.144015330 0.145747998 0.148403403 0.159415135 0.168527287 0.170099436 0.170929254 0.174748657 0.179929718 0.192694919 0.203006837 0.209975547 0.213292609 0.217339896 0.235312010 0.249056643 0.254063934 0.304082552 0.316660447 0.347851319 0.369337689 0.414028797 0.450077469 0.502141756 0.528315376 0.565747857 0.597042577 0.605979355 0.627900580 0.675038178 0.733507350 0.742456785 0.746371875 0.753545413 0.765786748 0.770149724 0.774764020 0.782304908 0.785497126 0.785814556 0.803043203 0.805424480 0.810463017 0.815609274 0.835629962 0.849756518 0.855251456 0.860133567 0.870170879 0.878884692 0.889979210 0.897726128 0.902753959 0.911558437 0.919864273 0.924937165 0.976174182 1.382153195 1.450352750</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="-1.6726939" y3="-1.62754785" z3="3.3272469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75476873" y3="-2.17369125" z3="2.36892379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67704458" y3="-1.53001296" z3="3.77469482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.0654966" y3="-2.24380611" z3="4.01451357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0339469" y3="-0.25535775" z3="3.12052754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62309221" y3="0.30653242" z3="2.36962637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02309296" y3="-0.38096013" z3="2.6838382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92379809" y3="0.60676634" z3="4.3842492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35088331" y3="1.51650628" z3="4.11948209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31965489" y3="0.07546558" z3="5.14504071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26679348" y3="1.02666965" z3="5.00473236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98641019" y3="1.25938139" z3="4.19896789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12711243" y3="1.94806754" z3="5.59851739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.93476215" y3="-0.00732631" z3="5.92191168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85843714" y3="-1.18944161" z3="8.15542889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82791875" y3="-1.56476449" z3="7.77960798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03896272" y3="-0.80386206" z3="9.18415524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87975471" y3="-2.37120518" z3="8.27067284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.28576776" y3="-3.12350591" z3="8.97961596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93127573" y3="-2.00742546" z3="8.7133558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59530481" y3="-3.04376831" z3="6.92885172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10896562" y3="-2.30538289" z3="6.26701959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55690924" y3="-3.28015886" z3="6.43859369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.73654324" y3="-4.30901024" z3="7.00256387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.66010099" y3="-4.74521997" z3="5.98847602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24869853" y3="-5.06945713" z3="7.62479332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6736328" y3="-4.08289603" z3="7.54856793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19836576" y3="-3.30377945" z3="6.96587969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65351499" y3="-3.74944799" z3="8.60069749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.27907384" y3="-5.00668814" z3="7.50202293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93644045" y3="-0.63384212" z3="5.50072405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.42143925" y3="-0.08887416" z3="7.23236111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44998305" y3="0.38380983" z3="7.42994231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35289924" y3="2.09291095" z3="8.00916496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51958731" y3="1.83202488" z3="6.94640249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05083926" y3="2.91105726" z3="8.27367613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62591842" y3="1.20459993" z3="8.61090239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89788681" y3="2.48991846" z3="8.24691858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64527309" y3="3.38535654" z3="7.64998099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76120142" y3="2.77783419" z3="9.3095304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90774658" y3="1.38114898" z3="7.87589595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06222248" y3="1.07582808" z3="6.82312278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08782933" y3="0.48032131" z3="8.49203017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47156261" y3="1.85387519" z3="8.0625534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.04988151" y3="2.86289529" z3="7.5020755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98965571" y3="1.49691849" z3="9.01003154">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6727,-1.6275,3.3272;-1.7548,-2.1737,2.3689;-2.677,-1.53,3.7747;-1.0655,-2.2438,4.0145;-1.0339,-.2554,3.1205;-1.6231,.3065,2.3696;-.0231,-.381,2.6838;-.9238,.6068,4.3842;-.3509,1.5165,4.1195;-.3197,.0755,5.145;-2.2668,1.0267,5.0047;-2.9864,1.2594,4.199;-2.1271,1.9481,5.5985;-2.9348,-.0073,5.9219;-2.8584,-1.1894,8.1554;-3.8279,-1.5648,7.7796;-3.039,-.8039,9.1842;-1.8798,-2.3712,8.2707;-2.2858,-3.1235,8.9796;-.9313,-2.0074,8.7134;-1.5953,-3.0438,6.9289;-1.109,-2.3054,6.267;-2.5569,-3.2802,6.4386;-.7365,-4.309,7.0026;-.6601,-4.7452,5.9885;-1.2487,-5.0695,7.6248;.6736,-4.0829,7.5486;1.1984,-3.3038,6.9659;.6535,-3.7494,8.6007;1.2791,-5.0067,7.502;-3.9364,-.6338,5.5007;-2.4214,-.0889,7.2324;-1.45,.3838,7.4299;-7.3529,2.0929,8.0092;-7.5196,1.832,6.9464;-8.0508,2.9111,8.2737;-7.6259,1.2046,8.6109;-5.8979,2.4899,8.2469;-5.6453,3.3854,7.65;-5.7612,2.7778,9.3095;-4.9077,1.3811,7.8759;-5.0622,1.0758,6.8231;-5.0878,.4803,8.492;-3.4716,1.8539,8.0626;-3.0499,2.8629,7.5021;-2.9897,1.4969,9.01;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722104226092</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">0.002808630445 0.000480889047 0.021882320413 0.008513325967</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="132">-0.003932164 -0.000433530 0.000105249 0.000142826 0.000241822 0.000478310 0.000566718 0.000952368 0.001134123 0.001321994 0.001630460 0.001930212 0.002695176 0.003021550 0.003435224 0.003837340 0.005286134 0.005795004 0.007175053 0.008416138 0.009686375 0.010548771 0.013008122 0.014831379 0.015186386 0.019423375 0.022082881 0.024655813 0.025975344 0.026074339 0.031713140 0.032382697 0.033012632 0.034100679 0.036481176 0.040941409 0.044522761 0.044995477 0.046916720 0.049565737 0.050196585 0.050624236 0.051104614 0.052251494 0.053116029 0.053836174 0.056934881 0.057648653 0.064446649 0.068943399 0.070215373 0.071392992 0.072545277 0.074037273 0.076638586 0.077526638 0.078499499 0.080715008 0.082572264 0.087327409 0.091577618 0.096705132 0.099063387 0.107135685 0.108345719 0.110488980 0.112390745 0.113477934 0.116774444 0.131491774 0.133566600 0.135802996 0.137962218 0.144032146 0.145748535 0.148423695 0.159418666 0.168546577 0.170099751 0.170934093 0.174748699 0.179933988 0.192695364 0.203137815 0.210066054 0.213332153 0.217340696 0.235326835 0.249756412 0.254065193 0.304083148 0.316661430 0.347852106 0.369442684 0.414038619 0.450079781 0.502166518 0.528459485 0.565755179 0.597042651 0.606028712 0.627905656 0.675053072 0.733519248 0.742458014 0.746382173 0.753545431 0.765788292 0.770150384 0.774786009 0.782308713 0.785497602 0.785815473 0.803043375 0.805424936 0.810754833 0.815626725 0.835632943 0.849756566 0.855266996 0.860134569 0.870173182 0.879227809 0.889980524 0.897738596 0.902754293 0.911559790 0.919864052 0.924937576 0.976186771 1.382151692 1.450373462</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="-1.68099518" y3="-1.62497637" z3="3.32268899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76874815" y3="-2.16685962" z3="2.3619513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6837912" y3="-1.52413703" z3="3.77391435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07465229" y3="-2.24704622" z3="4.00590585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0359246" y3="-0.25502676" z3="3.12012593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62452154" y3="0.31294381" z3="2.37299518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02636489" y3="-0.38371279" z3="2.68019911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91890721" y3="0.60158109" z3="4.3876596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34154932" y3="1.50956563" z3="4.12587454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31570508" y3="0.06411177" z3="5.14525568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25947757" y3="1.02649351" z3="5.01241146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9813544" y3="1.26217439" z3="4.20877732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11534072" y3="1.94758692" z3="5.60662109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92662627" y3="-0.00615001" z3="5.9309984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85091235" y3="-1.17919196" z3="8.16971404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.82304046" y3="-1.55422705" z3="7.80063383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02390234" y3="-0.79342654" z3="9.19945043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.87228055" y3="-2.3616499" z3="8.27662313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.27395171" y3="-3.1146686" z3="8.98740912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92029276" y3="-1.99927908" z3="8.71316531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59841274" y3="-3.03246609" z3="6.93153134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11060569" y3="-2.295528" z3="6.26913208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.56386801" y3="-3.26138546" z3="6.44527867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7469642" y3="-4.30286909" z3="6.99834658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.67747423" y3="-4.73724404" z3="5.98289511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26119143" y3="-5.06148812" z3="7.62111982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66664943" y3="-4.08562186" z3="7.53918526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1940195" y3="-3.30957395" z3="6.95457471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65213136" y3="-3.75190762" z3="8.59145331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.26627065" y3="-5.0131099" z3="7.49047295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92236687" y3="-0.64025403" z3="5.51019131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.41935078" y3="-0.07736627" z3="7.24515442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44744441" y3="0.39571313" z3="7.44050633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35316904" y3="2.08350482" z3="7.99730976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51860164" y3="1.82530292" z3="6.93809623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.04854615" y3="2.89988342" z3="8.26174782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63094064" y3="1.19839447" z3="8.59689771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89827181" y3="2.47908995" z3="8.23506736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64108156" y3="3.36772397" z3="7.63329876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76518551" y3="2.77457132" z3="9.29402844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90676435" y3="1.36891274" z3="7.87698111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05925724" y3="1.05394576" z3="6.82859386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08812647" y3="0.47581668" z3="8.50084091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46990859" y3="1.84519382" z3="8.06064024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.05369808" y3="2.85601844" z3="7.49707771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99347171" y3="1.50109404" z3="9.01509179">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.681,-1.625,3.3227;-1.7687,-2.1669,2.362;-2.6838,-1.5241,3.7739;-1.0747,-2.247,4.0059;-1.0359,-.255,3.1201;-1.6245,.3129,2.373;-.0264,-.3837,2.6802;-.9189,.6016,4.3877;-.3415,1.5096,4.1259;-.3157,.0641,5.1453;-2.2595,1.0265,5.0124;-2.9814,1.2622,4.2088;-2.1153,1.9476,5.6066;-2.9266,-.0062,5.931;-2.8509,-1.1792,8.1697;-3.823,-1.5542,7.8006;-3.0239,-.7934,9.1995;-1.8723,-2.3616,8.2766;-2.274,-3.1147,8.9874;-.9203,-1.9993,8.7132;-1.5984,-3.0325,6.9315;-1.1106,-2.2955,6.2691;-2.5639,-3.2614,6.4453;-.747,-4.3029,6.9983;-.6775,-4.7372,5.9829;-1.2612,-5.0615,7.6211;.6666,-4.0856,7.5392;1.194,-3.3096,6.9546;.6521,-3.7519,8.5915;1.2663,-5.0131,7.4905;-3.9224,-.6403,5.5102;-2.4194,-.0774,7.2452;-1.4474,.3957,7.4405;-7.3532,2.0835,7.9973;-7.5186,1.8253,6.9381;-8.0485,2.8999,8.2617;-7.6309,1.1984,8.5969;-5.8983,2.4791,8.2351;-5.6411,3.3677,7.6333;-5.7652,2.7746,9.294;-4.9068,1.3689,7.877;-5.0593,1.0539,6.8286;-5.0881,.4758,8.5008;-3.4699,1.8452,8.0606;-3.0537,2.856,7.4971;-2.9935,1.5011,9.0151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722123295723</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">0.001981784469 0.000395151531 0.040052419679 0.008514308227</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="132">-0.003935247 -0.000811615 0.000105502 0.000140164 0.000245447 0.000484589 0.000566438 0.000952959 0.001233123 0.001332287 0.001656399 0.001924558 0.002691070 0.003383230 0.003571305 0.003986595 0.005293332 0.005796160 0.007190427 0.008411501 0.009690006 0.010594834 0.012997505 0.014882764 0.015186155 0.019429224 0.022074532 0.024655340 0.025983346 0.026074308 0.031711531 0.032382984 0.033012688 0.034101096 0.036480822 0.040948874 0.044523157 0.044996469 0.046916336 0.049565846 0.050196889 0.050632377 0.051104726 0.052251360 0.053116295 0.053835585 0.056938762 0.057648646 0.064492230 0.068944885 0.070222500 0.071394419 0.072545336 0.074038351 0.076638301 0.077532464 0.078522994 0.080746070 0.082588738 0.087331327 0.091577497 0.096705225 0.099063873 0.107135740 0.108347144 0.110493495 0.112419683 0.113479528 0.116779421 0.131491711 0.133566426 0.135803281 0.137962106 0.144080962 0.145750767 0.148440584 0.159417187 0.168583649 0.170110997 0.170942212 0.174755501 0.179943394 0.192695399 0.203195966 0.210247105 0.213388478 0.217346322 0.235324326 0.250374758 0.254072075 0.304087713 0.316667741 0.347855447 0.369803448 0.414056689 0.450081241 0.502211483 0.528939435 0.565765054 0.597044698 0.606074197 0.627906971 0.675066060 0.733531516 0.742460563 0.746388842 0.753545538 0.765788885 0.770150968 0.774863873 0.782314072 0.785500417 0.785828744 0.803044374 0.805426129 0.810963125 0.815656322 0.835637146 0.849756633 0.855334279 0.860135738 0.870174876 0.879499199 0.889981427 0.897756652 0.902754768 0.911561290 0.919864878 0.924945375 0.976250560 1.382154957 1.450420854</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6840643" y3="-1.62336813" z3="3.31709577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77334856" y3="-2.16029619" z3="2.35408612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68591551" y3="-1.52285258" z3="3.76964459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07861753" y3="-2.24986614" z3="3.99701318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03669854" y3="-0.25386458" z3="3.12014188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62466107" y3="0.31849464" z3="2.37591682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0279457" y3="-0.38221795" z3="2.67888755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9169905" y3="0.59673711" z3="4.39125611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33755508" y3="1.50418141" z3="4.13291955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31459667" y3="0.05469419" z3="5.14617652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25601463" y3="1.0223585" z3="5.01848549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97906491" y3="1.25691397" z3="4.21599464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1114111" y3="1.94362892" z3="5.61167722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.92066175" y3="-0.00940634" z3="5.93930276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84571213" y3="-1.17310029" z3="8.18286608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81986411" y3="-1.54811096" z3="7.81918135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01241261" y3="-0.78796383" z3="9.21366511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86683589" y3="-2.35592219" z3="8.2817132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.26510657" y3="-3.11108873" z3="8.99216201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91258266" y3="-1.99535363" z3="8.71459402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60054233" y3="-3.02210174" z3="6.93285658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11105242" y3="-2.28473617" z3="6.27225855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.56852232" y3="-3.24337037" z3="6.44846941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7550776" y3="-4.29673607" z3="6.99148859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.69069102" y3="-4.7268541" z3="5.97399084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27092946" y3="-5.05561077" z3="7.61246899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66083522" y3="-4.08794118" z3="7.52914376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19054001" y3="-3.31354083" z3="6.94457849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65041101" y3="-3.75589607" z3="8.5818932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.25564868" y3="-5.01830253" z3="7.47750553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91017336" y3="-0.65228897" z3="5.51815506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.41916137" y3="-0.06960922" z3="7.25741481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44755216" y3="0.40447067" z3="7.4510156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35282251" y3="2.07713417" z3="7.9880525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51030062" y3="1.7852505" z3="6.93016039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05291062" y3="2.90455054" z3="8.22302212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63257589" y3="1.20612148" z3="8.61275094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89853686" y3="2.47754104" z3="8.22688503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64045045" y3="3.35979676" z3="7.61507466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76848736" y3="2.78569556" z3="9.2834785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90629694" y3="1.3637677" z3="7.88203001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0571107" y3="1.03841219" z3="6.83635868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08866847" y3="0.47671873" z3="8.51449978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46901807" y3="1.83992565" z3="8.06262607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.05499339" y3="2.85126991" z3="7.4969271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99546999" y3="1.50319214" z3="9.02200307">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6841,-1.6234,3.3171;-1.7733,-2.1603,2.3541;-2.6859,-1.5229,3.7696;-1.0786,-2.2499,3.997;-1.0367,-.2539,3.1201;-1.6247,.3185,2.3759;-.0279,-.3822,2.6789;-.917,.5967,4.3913;-.3376,1.5042,4.1329;-.3146,.0547,5.1462;-2.256,1.0224,5.0185;-2.9791,1.2569,4.216;-2.1114,1.9436,5.6117;-2.9207,-.0094,5.9393;-2.8457,-1.1731,8.1829;-3.8199,-1.5481,7.8192;-3.0124,-.788,9.2137;-1.8668,-2.3559,8.2817;-2.2651,-3.1111,8.9922;-.9126,-1.9954,8.7146;-1.6005,-3.0221,6.9329;-1.1111,-2.2847,6.2723;-2.5685,-3.2434,6.4485;-.7551,-4.2967,6.9915;-.6907,-4.7269,5.974;-1.2709,-5.0556,7.6125;.6608,-4.0879,7.5291;1.1905,-3.3135,6.9446;.6504,-3.7559,8.5819;1.2556,-5.0183,7.4775;-3.9102,-.6523,5.5182;-2.4192,-.0696,7.2574;-1.4476,.4045,7.451;-7.3528,2.0771,7.9881;-7.5103,1.7853,6.9302;-8.0529,2.9046,8.223;-7.6326,1.2061,8.6128;-5.8985,2.4775,8.2269;-5.6405,3.3598,7.6151;-5.7685,2.7857,9.2835;-4.9063,1.3638,7.882;-5.0571,1.0384,6.8364;-5.0887,.4767,8.5145;-3.469,1.8399,8.0626;-3.055,2.8513,7.4969;-2.9955,1.5032,9.022;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722130424479</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">0.003541692966 0.000616962115 0.031915470920 0.008512471020</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="132">-0.004135871 -0.001179799 0.000105625 0.000150159 0.000245855 0.000486947 0.000573573 0.000953616 0.001230169 0.001434951 0.001656421 0.001936821 0.002697097 0.003418804 0.003797571 0.004974424 0.005326918 0.005826871 0.007220608 0.008410527 0.009691220 0.010668345 0.013002963 0.014950443 0.015186345 0.019441513 0.022093865 0.024655552 0.025992015 0.026077741 0.031720965 0.032383172 0.033012614 0.034101074 0.036480867 0.040952062 0.044523920 0.044996822 0.046917347 0.049565689 0.050196986 0.050685771 0.051107219 0.052251319 0.053116297 0.053836831 0.056938878 0.057649621 0.064529532 0.068944128 0.070223386 0.071394977 0.072545329 0.074037438 0.076638373 0.077530538 0.078526246 0.080762191 0.082599114 0.087334391 0.091582586 0.096705331 0.099067437 0.107139304 0.108348473 0.110511009 0.112491763 0.113482074 0.116781426 0.131492432 0.133571278 0.135805667 0.137962074 0.144206693 0.145763995 0.148442045 0.159460843 0.168640190 0.170143811 0.170971525 0.174773597 0.179948266 0.192698111 0.203201955 0.210427316 0.213444449 0.217506248 0.235331941 0.250872079 0.254101534 0.304179758 0.316686442 0.347857001 0.370823722 0.414077573 0.450082327 0.502259923 0.530103550 0.565766047 0.597045630 0.606187541 0.627906942 0.675068087 0.733590399 0.742462366 0.746391108 0.753545552 0.765788835 0.770152777 0.775342044 0.782315121 0.785505030 0.785937558 0.803044844 0.805431851 0.811178900 0.815665119 0.835637326 0.849756650 0.855449314 0.860136964 0.870176780 0.879595881 0.889985266 0.897762118 0.902757187 0.911561169 0.919874339 0.924945474 0.976253805 1.382158368 1.450457180</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68682732" y3="-1.62111093" z3="3.31414252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7804268" y3="-2.1542438" z3="2.34924947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68710999" y3="-1.51934783" z3="3.77038107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08104073" y3="-2.25178816" z3="3.98993991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03634507" y3="-0.25253465" z3="3.12062298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62372052" y3="0.32369384" z3="2.37907733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02843589" y3="-0.38173148" z3="2.6778772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91363245" y3="0.59352362" z3="4.39415758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33250909" y3="1.50050817" z3="4.13824441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31189468" y3="0.04757332" z3="5.14665787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25119004" y3="1.01946334" z3="5.02381462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97609897" y3="1.25271025" z3="4.22285701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10554994" y3="1.94181598" z3="5.61449082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91384406" y3="-0.01101111" z3="5.94775541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83619861" y3="-1.1688541" z3="8.19384033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81388917" y3="-1.54069168" z3="7.836064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99554985" y3="-0.781981" z3="9.22521454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86106672" y3="-2.35535295" z3="8.28679935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25949038" y3="-3.11159869" z3="8.99609115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90415316" y3="-1.99908043" z3="8.71758836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60177085" y3="-3.01708655" z3="6.93433973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11087479" y3="-2.27886736" z3="6.27573271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57217386" y3="-3.23102669" z3="6.45156248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.76171276" y3="-4.29541013" z3="6.98493293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.70204993" y3="-4.721249" z3="5.96533132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2787838" y3="-5.05485817" z3="7.60419999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65651457" y3="-4.09419509" z3="7.51929895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18766965" y3="-3.32023769" z3="6.93553301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65026959" y3="-3.7650492" z3="8.57300574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.24741315" y3="-5.02678429" z3="7.463387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90458921" y3="-0.65530497" z3="5.52842733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.41011399" y3="-0.06904669" z3="7.26413561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44185591" y3="0.41122541" z3="7.45873368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35751602" y3="2.06986715" z3="7.9771733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51867144" y3="1.78566925" z3="6.92556951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05446495" y3="2.89039895" z3="8.21793614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63610029" y3="1.20007077" z3="8.59786564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90505406" y3="2.47742234" z3="8.2114898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64884956" y3="3.35015641" z3="7.58330414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7781745" y3="2.80684978" z3="9.26368999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9066928" y3="1.35949472" z3="7.89219882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0555135" y3="1.00793851" z3="6.85165271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08275477" y3="0.48368552" z3="8.54641525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47273764" y3="1.85006099" z3="8.0680456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06632107" y3="2.85991578" z3="7.49495888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9900867" y3="1.51685477" z3="9.02410204">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6868,-1.6211,3.3141;-1.7804,-2.1542,2.3492;-2.6871,-1.5193,3.7704;-1.081,-2.2518,3.9899;-1.0363,-.2525,3.1206;-1.6237,.3237,2.3791;-.0284,-.3817,2.6779;-.9136,.5935,4.3942;-.3325,1.5005,4.1382;-.3119,.0476,5.1467;-2.2512,1.0195,5.0238;-2.9761,1.2527,4.2229;-2.1055,1.9418,5.6145;-2.9138,-.011,5.9478;-2.8362,-1.1689,8.1938;-3.8139,-1.5407,7.8361;-2.9955,-.782,9.2252;-1.8611,-2.3554,8.2868;-2.2595,-3.1116,8.9961;-.9042,-1.9991,8.7176;-1.6018,-3.0171,6.9343;-1.1109,-2.2789,6.2757;-2.5722,-3.231,6.4516;-.7617,-4.2954,6.9849;-.702,-4.7212,5.9653;-1.2788,-5.0549,7.6042;.6565,-4.0942,7.5193;1.1877,-3.3202,6.9355;.6503,-3.765,8.573;1.2474,-5.0268,7.4634;-3.9046,-.6553,5.5284;-2.4101,-.069,7.2641;-1.4419,.4112,7.4587;-7.3575,2.0699,7.9772;-7.5187,1.7857,6.9256;-8.0545,2.8904,8.2179;-7.6361,1.2001,8.5979;-5.9051,2.4774,8.2115;-5.6488,3.3502,7.5833;-5.7782,2.8068,9.2637;-4.9067,1.3595,7.8922;-5.0555,1.0079,6.8517;-5.0828,.4837,8.5464;-3.4727,1.8501,8.068;-3.0663,2.8599,7.495;-2.9901,1.5169,9.0241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722122226893</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">0.004858910132 0.000792057158 0.032437281611 0.008510687080</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="132">-0.004629169 -0.001513024 0.000105628 0.000156013 0.000248523 0.000487301 0.000587961 0.000953802 0.001238387 0.001639554 0.001690632 0.002078695 0.002705499 0.003418688 0.003899793 0.005309598 0.005741515 0.006330096 0.007296990 0.008451301 0.009717305 0.010887996 0.013003984 0.015141754 0.015234971 0.019471948 0.022121518 0.024678275 0.025990334 0.026091443 0.031744264 0.032463666 0.033012613 0.034101696 0.036481135 0.040951550 0.044523485 0.044996806 0.046917202 0.049568646 0.050197293 0.050789943 0.051114395 0.052251319 0.053116416 0.053836106 0.056939184 0.057649246 0.064527819 0.068944092 0.070224474 0.071395235 0.072545565 0.074042173 0.076639088 0.077612404 0.078527174 0.080769330 0.082600363 0.087334225 0.091583982 0.096705497 0.099067926 0.107145072 0.108348323 0.110535665 0.112599903 0.113483962 0.116782372 0.131497945 0.133595376 0.135830056 0.137962279 0.144356799 0.145810803 0.148449819 0.159808897 0.168648034 0.170177232 0.170996790 0.174834567 0.179965266 0.192710776 0.203333353 0.210554259 0.213490488 0.218092789 0.235530436 0.250853694 0.254119574 0.304348246 0.316700815 0.347857471 0.372308416 0.414094143 0.450085811 0.502306096 0.532354629 0.565766407 0.597047662 0.606221507 0.627910572 0.675075360 0.733755302 0.742463418 0.746391476 0.753547981 0.765791324 0.770155119 0.776258944 0.782319258 0.785512392 0.786541026 0.803045150 0.805433466 0.811180161 0.815665557 0.835637609 0.849756987 0.855676001 0.860136700 0.870177118 0.879628632 0.889985639 0.897764865 0.902757159 0.911562229 0.919881445 0.924946401 0.976265883 1.382179579 1.450537628</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69061961" y3="-1.62028848" z3="3.31242749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78844195" y3="-2.14930052" z3="2.34556066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68946811" y3="-1.51756814" z3="3.77183687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.0848399" y3="-2.25559212" z3="3.98392936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03651268" y3="-0.25280266" z3="3.12299949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6225322" y3="0.32723162" z3="2.38338591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02888016" y3="-0.3833502" z3="2.67953175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91173483" y3="0.58928996" z3="4.39925716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32825838" y3="1.49563033" z3="4.14621428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31090172" y3="0.03989797" z3="5.15001708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24891873" y3="1.01707106" z3="5.02997663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97544798" y3="1.24839866" z3="4.22945467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10316318" y3="1.94054946" z3="5.6197218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90868208" y3="-0.01075541" z3="5.95779783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82786054" y3="-1.15781789" z3="8.20891178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80859616" y3="-1.52911753" z3="7.85939789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97735615" y3="-0.77278425" z3="9.24219394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85313495" y3="-2.34589072" z3="8.29050352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24894086" y3="-3.10319598" z3="9.00011316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89269537" y3="-1.99332398" z3="8.71656508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60331993" y3="-3.00588786" z3="6.93495195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10983127" y3="-2.26972821" z3="6.27576428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57684199" y3="-3.21253563" z3="6.45537804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77115691" y3="-4.28995187" z3="6.97859547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.71822083" y3="-4.71310416" z3="5.95731987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29102202" y3="-5.04812455" z3="7.59733081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65076024" y3="-4.10036901" z3="7.50805384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18512211" y3="-3.32789281" z3="6.92511686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65118557" y3="-3.77533778" z3="8.56322797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.23505176" y3="-5.03689924" z3="7.44591551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89289451" y3="-0.66489254" z3="5.54163774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4110851" y3="-0.05375576" z3="7.27912225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44035154" y3="0.42425134" z3="7.46805452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35652934" y3="2.06240969" z3="7.9686259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50924652" y3="1.75323197" z3="6.91637143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06065431" y3="2.88944546" z3="8.18731471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63651766" y3="1.20154155" z3="8.60496016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90474254" y3="2.47160287" z3="8.20540914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64467346" y3="3.33928066" z3="7.57602701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78057596" y3="2.80242725" z3="9.25377371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90792343" y3="1.35466815" z3="7.89073328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05579203" y3="1.00739639" z3="6.85426203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09088162" y3="0.48310797" z3="8.54168338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4715269" y3="1.83986899" z3="8.06261365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06778206" y3="2.85131083" z3="7.48746666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99753305" y3="1.52211134" z3="9.02838169">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6906,-1.6203,3.3124;-1.7884,-2.1493,2.3456;-2.6895,-1.5176,3.7718;-1.0848,-2.2556,3.9839;-1.0365,-.2528,3.123;-1.6225,.3272,2.3834;-.0289,-.3834,2.6795;-.9117,.5893,4.3993;-.3283,1.4956,4.1462;-.3109,.0399,5.15;-2.2489,1.0171,5.03;-2.9754,1.2484,4.2295;-2.1032,1.9405,5.6197;-2.9087,-.0108,5.9578;-2.8279,-1.1578,8.2089;-3.8086,-1.5291,7.8594;-2.9774,-.7728,9.2422;-1.8531,-2.3459,8.2905;-2.2489,-3.1032,9.0001;-.8927,-1.9933,8.7166;-1.6033,-3.0059,6.935;-1.1098,-2.2697,6.2758;-2.5768,-3.2125,6.4554;-.7712,-4.29,6.9786;-.7182,-4.7131,5.9573;-1.291,-5.0481,7.5973;.6508,-4.1004,7.5081;1.1851,-3.3279,6.9251;.6512,-3.7753,8.5632;1.2351,-5.0369,7.4459;-3.8929,-.6649,5.5416;-2.4111,-.0538,7.2791;-1.4404,.4243,7.4681;-7.3565,2.0624,7.9686;-7.5092,1.7532,6.9164;-8.0607,2.8894,8.1873;-7.6365,1.2015,8.605;-5.9047,2.4716,8.2054;-5.6447,3.3393,7.576;-5.7806,2.8024,9.2538;-4.9079,1.3547,7.8907;-5.0558,1.0074,6.8543;-5.0909,.4831,8.5417;-3.4715,1.8399,8.0626;-3.0678,2.8513,7.4875;-2.9975,1.5221,9.0284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722145079524</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">0.003270984904 0.000612353110 0.031215801291 0.008508494828</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="132">-0.005416476 -0.000653272 0.000105852 0.000156262 0.000251064 0.000487404 0.000607951 0.000956363 0.001238488 0.001643351 0.001880648 0.002117151 0.002733514 0.003418198 0.003960946 0.005318480 0.005759268 0.006653290 0.007327283 0.008477983 0.009709731 0.010986746 0.013023035 0.015156913 0.015414301 0.019500766 0.022167608 0.024769090 0.026024456 0.026103071 0.031792377 0.032565859 0.033013407 0.034102833 0.036481108 0.040954054 0.044523412 0.044998394 0.046917270 0.049571535 0.050197464 0.050872588 0.051119786 0.052251320 0.053118695 0.053836569 0.056938822 0.057648848 0.064692489 0.068948222 0.070226601 0.071397459 0.072546014 0.074041502 0.076641425 0.077720450 0.078530960 0.080787942 0.082602761 0.087340255 0.091584259 0.096705537 0.099069130 0.107145205 0.108351435 0.110554115 0.112682314 0.113488112 0.116783046 0.131501319 0.133634602 0.135851196 0.137962214 0.144406614 0.145828512 0.148463631 0.160167640 0.168648351 0.170175489 0.171003347 0.174849948 0.179977641 0.192718257 0.203625718 0.210586677 0.213519723 0.218657001 0.235656705 0.251176531 0.254119245 0.304453103 0.316704199 0.347864151 0.373267951 0.414124147 0.450085978 0.502319510 0.533937516 0.565767247 0.597049699 0.606237727 0.627913489 0.675075670 0.734051933 0.742469383 0.746391369 0.753553803 0.765795459 0.770160408 0.777018467 0.782319191 0.785514118 0.787458960 0.803045919 0.805433990 0.811200939 0.815670841 0.835637522 0.849757939 0.855826153 0.860138210 0.870178323 0.879893076 0.889993889 0.897772889 0.902757904 0.911562571 0.919886627 0.924947740 0.976268058 1.382260815 1.450538810</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69120982" y3="-1.61834798" z3="3.31739788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.79056637" y3="-2.14688659" z3="2.3509855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68882175" y3="-1.51578423" z3="3.77861546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08471887" y3="-2.25376126" z3="3.98768408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03731992" y3="-0.25111283" z3="3.12650149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62420252" y3="0.32862118" z3="2.38749521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03048604" y3="-0.38173704" z3="2.68170195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91058408" y3="0.59144384" z3="4.40196219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32749611" y3="1.49748659" z3="4.14731649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30903666" y3="0.04249305" z3="5.15225049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24656824" y3="1.01904563" z3="5.03471849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9746371" y3="1.2488674" z3="4.23548077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1003468" y3="1.9433777" z3="5.62219594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90313618" y3="-0.00960962" z3="5.96428359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81794786" y3="-1.15494762" z3="8.2161947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80135766" y3="-1.52406227" z3="7.87220254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96123526" y3="-0.76831838" z3="9.24966135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84586668" y3="-2.34505602" z3="8.29306499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23910374" y3="-3.10201049" z3="9.0044752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88248399" y3="-1.99428647" z3="8.71376391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60540007" y3="-3.0033655" z3="6.93509246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1116863" y3="-2.26795538" z3="6.27541464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.5820536" y3="-3.2037262" z3="6.45935352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77938432" y3="-4.2911774" z3="6.97199869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73222698" y3="-4.71142184" z3="5.94937081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30055391" y3="-5.04850975" z3="7.59051156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64496763" y3="-4.10934466" z3="7.4968417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18055523" y3="-3.33765388" z3="6.91393726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65026966" y3="-3.78696936" z3="8.55272365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22482642" y3="-5.04816066" z3="7.43037694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88723372" y3="-0.66504721" z3="5.54883721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40184694" y3="-0.05432038" z3="7.28259354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43473431" y3="0.43025163" z3="7.47267683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36031402" y3="2.05323465" z3="7.95687069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51099102" y3="1.73190379" z3="6.90984841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06441613" y3="2.88101061" z3="8.1645816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63923569" y3="1.20086666" z3="8.605291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91096771" y3="2.47238256" z3="8.19082974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65359657" y3="3.33148084" z3="7.54590363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79212636" y3="2.82535053" z3="9.23594998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9065795" y3="1.35291136" z3="7.90057232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05011916" y3="0.9771792" z3="6.86783409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08193832" y3="0.49153162" z3="8.57289918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47418425" y3="1.85131539" z3="8.06974771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07542708" y3="2.86047753" z3="7.48912978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99244613" y3="1.53279751" z3="9.03074905">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6912,-1.6183,3.3174;-1.7906,-2.1469,2.351;-2.6888,-1.5158,3.7786;-1.0847,-2.2538,3.9877;-1.0373,-.2511,3.1265;-1.6242,.3286,2.3875;-.0305,-.3817,2.6817;-.9106,.5914,4.402;-.3275,1.4975,4.1473;-.309,.0425,5.1523;-2.2466,1.019,5.0347;-2.9746,1.2489,4.2355;-2.1003,1.9434,5.6222;-2.9031,-.0096,5.9643;-2.8179,-1.1549,8.2162;-3.8014,-1.5241,7.8722;-2.9612,-.7683,9.2497;-1.8459,-2.3451,8.2931;-2.2391,-3.102,9.0045;-.8825,-1.9943,8.7138;-1.6054,-3.0034,6.9351;-1.1117,-2.268,6.2754;-2.5821,-3.2037,6.4594;-.7794,-4.2912,6.972;-.7322,-4.7114,5.9494;-1.3006,-5.0485,7.5905;.645,-4.1093,7.4968;1.1806,-3.3377,6.9139;.6503,-3.787,8.5527;1.2248,-5.0482,7.4304;-3.8872,-.665,5.5488;-2.4018,-.0543,7.2826;-1.4347,.4303,7.4727;-7.3603,2.0532,7.9569;-7.511,1.7319,6.9098;-8.0644,2.881,8.1646;-7.6392,1.2009,8.6053;-5.911,2.4724,8.1908;-5.6536,3.3315,7.5459;-5.7921,2.8254,9.2359;-4.9066,1.3529,7.9006;-5.0501,.9772,6.8678;-5.0819,.4915,8.5729;-3.4742,1.8513,8.0697;-3.0754,2.8605,7.4891;-2.9924,1.5328,9.0307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722154101265</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">0.002344741638 0.000431720223 0.025261353536 0.008520890413</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="132">-0.005831718 -0.000399577 0.000106160 0.000193404 0.000253126 0.000488143 0.000618706 0.000955941 0.001257042 0.001645952 0.001931889 0.002233162 0.002731861 0.003420504 0.004007149 0.005329913 0.005760896 0.006690408 0.007325561 0.008483358 0.009716456 0.010995883 0.013065829 0.015158006 0.015481487 0.019515138 0.022176395 0.024825454 0.026077025 0.026189369 0.031813379 0.032592960 0.033013569 0.034103818 0.036481330 0.040955537 0.044523346 0.044998598 0.046917621 0.049571591 0.050197679 0.050878058 0.051119722 0.052251168 0.053118304 0.053839158 0.056939734 0.057648655 0.064942289 0.068948836 0.070226677 0.071397159 0.072546014 0.074040669 0.076643014 0.077787777 0.078532182 0.080800069 0.082603929 0.087347500 0.091584360 0.096705644 0.099068892 0.107156058 0.108351402 0.110555459 0.112694998 0.113488218 0.116782856 0.131501520 0.133645560 0.135862153 0.137962048 0.144405688 0.145828590 0.148467721 0.160251171 0.168677856 0.170187575 0.171004162 0.174849972 0.179977929 0.192718670 0.203857722 0.210585677 0.213530559 0.218733823 0.235705560 0.251946049 0.254122393 0.304450420 0.316710653 0.347870912 0.373277438 0.414126131 0.450085944 0.502321086 0.533982742 0.565771609 0.597049961 0.606593833 0.627914088 0.675077224 0.734167089 0.742469641 0.746392819 0.753554319 0.765798207 0.770160586 0.777030712 0.782325114 0.785519229 0.787734027 0.803045868 0.805435731 0.811364693 0.815677039 0.835639218 0.849758163 0.855826628 0.860140709 0.870178487 0.880350528 0.889995424 0.897786733 0.902758101 0.911563614 0.919903923 0.924948351 0.976272921 1.382300776 1.450565448</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68628444" y3="-1.61800808" z3="3.32444187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78869173" y3="-2.14670919" z3="2.35804716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68279803" y3="-1.51638844" z3="3.789019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07671908" y3="-2.25306804" z3="3.99261973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03440041" y3="-0.25005422" z3="3.13166302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62209901" y3="0.32763425" z3="2.39170713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0273122" y3="-0.37968011" z3="2.68730342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90986109" y3="0.59461131" z3="4.40584123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32929208" y3="1.50178265" z3="4.14998932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30705251" y3="0.0484408" z3="5.15715292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24728913" y3="1.01909076" z3="5.036901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97636674" y3="1.24212504" z3="4.23699494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10573109" y3="1.94613982" z3="5.62099751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89963625" y3="-0.00709922" z3="5.97149229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80720541" y3="-1.14302558" z3="8.22798142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79442035" y3="-1.51079111" z3="7.89291707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94061135" y3="-0.75523624" z3="9.26237498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83710338" y3="-2.33568586" z3="8.29633854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22651509" y3="-3.09114413" z3="9.01149671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86870355" y3="-1.98773954" z3="8.70844201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61069355" y3="-2.99573471" z3="6.93642395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11541242" y3="-2.26416352" z3="6.27358861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59216417" y3="-3.18808112" z3="6.46701512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7945167" y3="-4.29022968" z3="6.96711075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75748834" y3="-4.71038701" z3="5.94375389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31790404" y3="-5.04380959" z3="7.58854539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63512387" y3="-4.12039948" z3="7.48271694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17366978" y3="-3.35301606" z3="6.89662001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6500788" y3="-3.79836365" z3="8.53890257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20670337" y3="-5.06421105" z3="7.41186325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88410007" y3="-0.66590684" z3="5.56164633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39741344" y3="-0.04266314" z3="7.29073464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42943567" y3="0.44206708" z3="7.47576119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35954668" y3="2.0392317" z3="7.94868916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50536916" y3="1.71321449" z3="6.90425827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0685116" y3="2.86335124" z3="8.14994956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63778086" y3="1.18946811" z3="8.59728873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91205631" y3="2.46505915" z3="8.18468245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65604063" y3="3.32064626" z3="7.53592276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79625957" y3="2.82251071" z3="9.22637281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90481596" y3="1.34882942" z3="7.90063698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04852715" y3="0.97468931" z3="6.8721058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08074193" y3="0.49082499" z3="8.57298979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47252614" y3="1.85008088" z3="8.06523938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07899607" y3="2.86012184" z3="7.48037465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9911513" y3="1.54213201" z3="9.03097397">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6863,-1.618,3.3244;-1.7887,-2.1467,2.358;-2.6828,-1.5164,3.789;-1.0767,-2.2531,3.9926;-1.0344,-.2501,3.1317;-1.6221,.3276,2.3917;-.0273,-.3797,2.6873;-.9099,.5946,4.4058;-.3293,1.5018,4.15;-.3071,.0484,5.1572;-2.2473,1.0191,5.0369;-2.9764,1.2421,4.237;-2.1057,1.9461,5.621;-2.8996,-.0071,5.9715;-2.8072,-1.143,8.228;-3.7944,-1.5108,7.8929;-2.9406,-.7552,9.2624;-1.8371,-2.3357,8.2963;-2.2265,-3.0911,9.0115;-.8687,-1.9877,8.7084;-1.6107,-2.9957,6.9364;-1.1154,-2.2642,6.2736;-2.5922,-3.1881,6.467;-.7945,-4.2902,6.9671;-.7575,-4.7104,5.9438;-1.3179,-5.0438,7.5885;.6351,-4.1204,7.4827;1.1737,-3.353,6.8966;.6501,-3.7984,8.5389;1.2067,-5.0642,7.4119;-3.8841,-.6659,5.5616;-2.3974,-.0427,7.2907;-1.4294,.4421,7.4758;-7.3595,2.0392,7.9487;-7.5054,1.7132,6.9043;-8.0685,2.8634,8.1499;-7.6378,1.1895,8.5973;-5.9121,2.4651,8.1847;-5.656,3.3206,7.5359;-5.7963,2.8225,9.2264;-4.9048,1.3488,7.9006;-5.0485,.9747,6.8721;-5.0807,.4908,8.573;-3.4725,1.8501,8.0652;-3.079,2.8601,7.4804;-2.9912,1.5421,9.031;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722153893507</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">0.002559585780 0.000418425175 0.032714430240 0.008513168064</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="132">-0.005845922 -0.000567833 0.000106316 0.000186254 0.000250332 0.000486582 0.000640836 0.000956271 0.001263472 0.001653826 0.001952285 0.002452904 0.002731782 0.003427863 0.004054426 0.005351193 0.005761740 0.006691856 0.007345417 0.008482533 0.009731924 0.010996637 0.013103395 0.015157885 0.015476476 0.019514302 0.022175153 0.024853951 0.026084791 0.026455538 0.031821985 0.032594814 0.033014709 0.034104181 0.036481128 0.040955465 0.044523405 0.044998996 0.046917406 0.049571565 0.050197721 0.050877060 0.051120585 0.052251429 0.053122531 0.053841388 0.056943995 0.057648810 0.065169737 0.068966227 0.070227132 0.071397806 0.072547166 0.074039023 0.076642250 0.077789250 0.078542060 0.080813599 0.082619382 0.087358530 0.091584408 0.096706182 0.099068846 0.107166624 0.108353254 0.110555854 0.112694200 0.113488277 0.116782799 0.131502082 0.133659709 0.135868279 0.137962500 0.144437437 0.145846014 0.148469682 0.160262150 0.168694624 0.170212168 0.171010732 0.174865834 0.179978548 0.192719089 0.204014769 0.210623477 0.213533754 0.218735957 0.235698193 0.252295251 0.254186702 0.304450862 0.316712955 0.347877064 0.373290930 0.414130793 0.450087128 0.502323033 0.534004544 0.565771606 0.597052096 0.607281274 0.627915252 0.675112119 0.734191846 0.742476836 0.746398380 0.753555260 0.765800001 0.770162125 0.777049879 0.782327643 0.785519021 0.787814038 0.803045901 0.805440913 0.811444149 0.815678821 0.835640066 0.849758212 0.855828904 0.860155807 0.870184858 0.880887323 0.890009096 0.897787675 0.902758605 0.911565885 0.919920011 0.924954275 0.976284710 1.382304851 1.450671179</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67466944" y3="-1.61813683" z3="3.33027311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77522012" y3="-2.14898334" z3="2.36522473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67101901" y3="-1.5210329" z3="3.79552876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06115673" y3="-2.2488006" z3="3.99882479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0299944" y3="-0.24728796" z3="3.1342924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6210764" y3="0.32598775" z3="2.39335678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02239032" y3="-0.37294613" z3="2.68952089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90889257" y3="0.60064508" z3="4.40695446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33189179" y3="1.50975103" z3="4.14934608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30353381" y3="0.05843614" z3="5.15936881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24840155" y3="1.02157897" z3="5.03754628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97934456" y3="1.24020426" z3="4.23724201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11035221" y3="1.95085041" z3="5.6200523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89551842" y3="-0.00572017" z3="5.97437271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.79948484" y3="-1.13510389" z3="8.2342474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78923251" y3="-1.50160967" z3="7.90602291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92544804" y3="-0.74615836" z3="9.26885494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83188266" y3="-2.32997411" z3="8.29731557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.21843478" y3="-3.08344295" z3="9.01617294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85988326" y3="-1.98422575" z3="8.70224017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6171114" y3="-2.99232906" z3="6.93688575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12166808" y3="-2.26425394" z3="6.27044121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60200616" y3="-3.17928266" z3="6.47329419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80862622" y3="-4.29138788" z3="6.96384583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78055098" y3="-4.71250681" z3="5.94079128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33261227" y3="-5.04122815" z3="7.58925295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62486977" y3="-4.12978562" z3="7.47018536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16430965" y3="-3.3665688" z3="6.8795532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64836984" y3="-3.80663986" z3="8.52570708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19010065" y3="-5.07699611" z3="7.3971266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87485304" y3="-0.6715889" z3="5.56601224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39438758" y3="-0.03520313" z3="7.29427078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42720966" y3="0.45244692" z3="7.47696961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36047489" y3="2.03064802" z3="7.94572286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50291864" y3="1.68050006" z3="6.90506111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07098521" y3="2.85994187" z3="8.1282798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63820058" y3="1.19229521" z3="8.61472642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91475611" y3="2.4624567" z3="8.17665793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6592121" y3="3.31207877" z3="7.5198119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80083732" y3="2.83078658" z3="9.21541071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90461688" y3="1.34441242" z3="7.9064153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04841631" y3="0.94888826" z3="6.88095759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07570598" y3="0.49465926" z3="8.59498046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47313995" y3="1.85197266" z3="8.06389139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08527824" y3="2.86157422" z3="7.47423434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99022374" y3="1.55153523" z3="9.0306443">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6747,-1.6181,3.3303;-1.7752,-2.149,2.3652;-2.671,-1.521,3.7955;-1.0612,-2.2488,3.9988;-1.03,-.2473,3.1343;-1.6211,.326,2.3934;-.0224,-.3729,2.6895;-.9089,.6006,4.407;-.3319,1.5098,4.1493;-.3035,.0584,5.1594;-2.2484,1.0216,5.0375;-2.9793,1.2402,4.2372;-2.1104,1.9509,5.6201;-2.8955,-.0057,5.9744;-2.7995,-1.1351,8.2342;-3.7892,-1.5016,7.906;-2.9254,-.7462,9.2689;-1.8319,-2.33,8.2973;-2.2184,-3.0834,9.0162;-.8599,-1.9842,8.7022;-1.6171,-2.9923,6.9369;-1.1217,-2.2643,6.2704;-2.602,-3.1793,6.4733;-.8086,-4.2914,6.9638;-.7806,-4.7125,5.9408;-1.3326,-5.0412,7.5893;.6249,-4.1298,7.4702;1.1643,-3.3666,6.8796;.6484,-3.8066,8.5257;1.1901,-5.077,7.3971;-3.8749,-.6716,5.566;-2.3944,-.0352,7.2943;-1.4272,.4524,7.477;-7.3605,2.0306,7.9457;-7.5029,1.6805,6.9051;-8.071,2.8599,8.1283;-7.6382,1.1923,8.6147;-5.9148,2.4625,8.1767;-5.6592,3.3121,7.5198;-5.8008,2.8308,9.2154;-4.9046,1.3444,7.9064;-5.0484,.9489,6.881;-5.0757,.4947,8.595;-3.4731,1.852,8.0639;-3.0853,2.8616,7.4742;-2.9902,1.5515,9.0306;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722146635346</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">0.003905033102 0.000572784805 0.027612624403 0.008510192196</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="132">-0.005846592 -0.000854944 0.000109213 0.000196782 0.000261473 0.000486545 0.000640778 0.000958199 0.001263548 0.001667556 0.001961721 0.002559725 0.002731674 0.003429298 0.004043888 0.005345954 0.005761292 0.006766894 0.007416433 0.008500500 0.009751128 0.011014804 0.013118402 0.015159022 0.015484216 0.019514508 0.022183162 0.024858143 0.026085896 0.027087444 0.031823014 0.032596267 0.033014693 0.034104339 0.036482280 0.040960249 0.044524468 0.044998911 0.046918382 0.049572766 0.050198927 0.050877894 0.051122600 0.052251209 0.053120911 0.053840451 0.056941959 0.057648700 0.065329778 0.068967992 0.070230011 0.071397392 0.072547307 0.074039880 0.076641650 0.077787381 0.078547078 0.080831813 0.082634934 0.087373658 0.091584634 0.096706182 0.099068867 0.107167155 0.108352495 0.110557295 0.112699924 0.113488083 0.116782708 0.131503327 0.133673161 0.135886168 0.137961889 0.144507406 0.145876982 0.148475977 0.160273068 0.168721798 0.170240609 0.171019316 0.174878108 0.179980040 0.192719353 0.204165110 0.210646982 0.213536556 0.218739424 0.235701596 0.252873586 0.254229167 0.304452334 0.316713985 0.347885345 0.373309426 0.414130662 0.450090321 0.502329070 0.534397636 0.565772341 0.597056350 0.608557023 0.627917362 0.675134233 0.734191590 0.742477681 0.746400987 0.753555455 0.765800660 0.770162084 0.777057494 0.782330754 0.785521151 0.787848392 0.803045931 0.805443217 0.811545441 0.815679465 0.835640176 0.849758240 0.855845298 0.860157117 0.870185052 0.881564372 0.890021609 0.897790063 0.902761793 0.911566733 0.919922931 0.924954101 0.976297461 1.382335789 1.450702016</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65950772" y3="-1.61793801" z3="3.3362131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75682945" y3="-2.15159341" z3="2.37233173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65641422" y3="-1.52721153" z3="3.80162137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04088285" y3="-2.24290546" z3="4.00552013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02497898" y3="-0.24275583" z3="3.1371452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62076131" y3="0.32459266" z3="2.39538113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01685265" y3="-0.36203893" z3="2.69204134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90922062" y3="0.6086747" z3="4.40797606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33837419" y3="1.52092596" z3="4.14821373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30026771" y3="0.07206467" z3="5.16149056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25139298" y3="1.02195169" z3="5.03698885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9830084" y3="1.23202724" z3="4.23569178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12087887" y3="1.95390669" z3="5.61628005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89273502" y3="-0.00551643" z3="5.97746012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90952381" y3="-0.73513163" z3="9.27632252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82650372" y3="-2.32362757" z3="8.300128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20913928" y3="-3.07377196" z3="9.02453545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84987905" y3="-1.97949826" z3="8.69561559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62602931" y3="-2.9904988" z3="6.93945636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13170523" y3="-2.26680024" z3="6.26741634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82489651" y3="-4.29412063" z3="6.96321204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.8081636" y3="-4.7185665" z3="5.94107897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34809673" y3="-5.03885083" z3="7.59545746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61398648" y3="-4.13939855" z3="7.45682502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15327786" y3="-3.38199867" z3="6.85847708">
                           <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="H" id="a30" x3="1.17260599" y3="-5.09052351" z3="7.38281374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87112909" y3="-0.67539589" z3="5.5727293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39024733" y3="-0.02849526" z3="7.29761221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.423379" y3="0.46072941" z3="7.47702167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3601785" y3="2.01758537" z3="7.94429476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5035014" y3="1.66774294" z3="6.90813747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07433746" y3="2.8412577" z3="8.12575487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63418564" y3="1.18109222" z3="8.61121688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91544269" y3="2.45817578" z3="8.17103195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66524457" y3="3.30117124" z3="7.50080288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80153219" y3="2.84289365" z3="9.20595905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90175098" y3="1.34086524" z3="7.91030097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04469245" y3="0.94792109" z3="6.88924218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07388728" y3="0.49539182" z3="8.59809345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47108489" y3="1.85162181" z3="8.06266776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08924585" y3="2.86179273" z3="7.46903544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98504665" y3="1.55787775" z3="9.03046037">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6595,-1.6179,3.3362;-1.7568,-2.1516,2.3723;-2.6564,-1.5272,3.8016;-1.0409,-2.2429,4.0055;-1.025,-.2428,3.1371;-1.6208,.3246,2.3954;-.0169,-.362,2.692;-.9092,.6087,4.408;-.3384,1.5209,4.1482;-.3003,.0721,5.1615;-2.2514,1.022,5.037;-2.983,1.232,4.2357;-2.1209,1.9539,5.6163;-2.8927,-.0055,5.9775;-2.7914,-1.1266,8.2417;-3.7841,-1.4919,7.9211;-2.9095,-.7351,9.2763;-1.8265,-2.3236,8.3001;-2.2091,-3.0738,9.0245;-.8499,-1.9795,8.6956;-1.626,-2.9905,6.9395;-1.1317,-2.2668,6.2674;-2.6158,-3.1727,6.484;-.8249,-4.2941,6.9632;-.8082,-4.7186,5.9411;-1.3481,-5.0389,7.5955;.614,-4.1394,7.4568;1.1533,-3.382,6.8585;.6484,-3.812,8.5109;1.1726,-5.0905,7.3828;-3.8711,-.6754,5.5727;-2.3902,-.0285,7.2976;-1.4234,.4607,7.477;-7.3602,2.0176,7.9443;-7.5035,1.6677,6.9081;-8.0743,2.8413,8.1258;-7.6342,1.1811,8.6112;-5.9154,2.4582,8.171;-5.6652,3.3012,7.5008;-5.8015,2.8429,9.206;-4.9018,1.3409,7.9103;-5.0447,.9479,6.8892;-5.0739,.4954,8.5981;-3.4711,1.8516,8.0627;-3.0892,2.8618,7.469;-2.985,1.5579,9.0305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722135856132</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">0.005871818742 0.000667137246 0.025361411794 0.008511118194</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="132">-0.005846251 -0.001681393 0.000109446 0.000199660 0.000264337 0.000487306 0.000647033 0.000958845 0.001297816 0.001683491 0.001962797 0.002589646 0.002732695 0.003430074 0.004071502 0.005365918 0.005762684 0.006837739 0.007490654 0.008543288 0.009754706 0.011021727 0.013116018 0.015160232 0.015499891 0.019514869 0.022193509 0.024859897 0.026085720 0.028816951 0.031825879 0.032607980 0.033016016 0.034105286 0.036488248 0.041009950 0.044530898 0.044999060 0.046923093 0.049573232 0.050201487 0.050900366 0.051128789 0.052251163 0.053120842 0.053839635 0.056943051 0.057648781 0.065408737 0.068978724 0.070229574 0.071397174 0.072547718 0.074041333 0.076645122 0.077804871 0.078551169 0.080873717 0.082673634 0.087388475 0.091584703 0.096706453 0.099068803 0.107172389 0.108352149 0.110562893 0.112714667 0.113488692 0.116782730 0.131503377 0.133700651 0.135952728 0.137961669 0.144684072 0.145925574 0.148506515 0.160373262 0.168752531 0.170259470 0.171053196 0.174910655 0.179982247 0.192719896 0.204166873 0.210675816 0.213537823 0.218738286 0.235692925 0.252971633 0.254272995 0.304459197 0.316714060 0.347885765 0.373309020 0.414130614 0.450090782 0.502333100 0.535250976 0.565772591 0.597063582 0.611535237 0.627920714 0.675147620 0.734212358 0.742480302 0.746404860 0.753556578 0.765801626 0.770163888 0.777110999 0.782331077 0.785524352 0.787877148 0.803046686 0.805443371 0.811544694 0.815679929 0.835641637 0.849759440 0.855935461 0.860168520 0.870187834 0.881838976 0.890027935 0.897793960 0.902764053 0.911566897 0.919922789 0.924957529 0.976298509 1.382334969 1.450715701</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64213334" y3="-1.6170571" z3="3.3417011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73680225" y3="-2.15316461" z3="2.37855263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63962415" y3="-1.53268136" z3="3.80781296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01813779" y3="-2.23660354" z3="4.01129679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.0173585" y3="-0.23760473" z3="3.140157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61606531" y3="0.32357" z3="2.39622195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00768221" y3="-0.35057765" z3="2.69705405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9105232" y3="0.61764693" z3="4.4089878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3462175" y3="1.53381196" z3="4.14843807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29918111" y3="0.08741464" z3="5.16498654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2573804" y3="1.02176137" z3="5.03370973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98972697" y3="1.22198725" z3="4.23038679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13581848" y3="1.95749973" z3="5.60924788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89203443" y3="-0.00634302" z3="5.97797082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.78418294" y3="-1.11853916" z3="8.246626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78019624" y3="-1.4822542" z3="7.9339971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89417706" y3="-0.72376028" z3="9.28090757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82287921" y3="-2.31892884" z3="8.30193825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.20292774" y3="-3.06496262" z3="9.03201344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84202169" y3="-1.97695645" z3="8.68879777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63528202" y3="-2.99170501" z3="6.94239648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14325564" y3="-2.27245859" z3="6.26397614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.62900767" y3="-3.17141319" z3="6.49500425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83955571" y3="-4.29866426" z3="6.96467467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.83352501" y3="-4.72723291" z3="5.94419905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36046141" y3="-5.03863322" z3="7.60436969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60429469" y3="-4.1486898" z3="7.44503278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14194042" y3="-3.39666248" z3="6.83853365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64960921" y3="-3.81683562" z3="8.49732804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.15769903" y3="-5.10281346" z3="7.37038452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86891623" y3="-0.6807996" z3="5.57720003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3867247" y3="-0.02375823" z3="7.29702185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42108627" y3="0.4689983" z3="7.47339857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36026248" y3="2.01199389" z3="7.94323771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50000743" y3="1.6487744" z3="6.90730506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07824053" y3="2.83581748" z3="8.11746164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63051748" y3="1.17894312" z3="8.62018964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91709527" y3="2.45564511" z3="8.16823472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66611806" y3="3.30001866" z3="7.50856104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80403446" y3="2.82781236" z3="9.20106622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90101349" y3="1.34241935" z3="7.90803665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04625029" y3="0.92935284" z3="6.88825408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06478878" y3="0.50151019" z3="8.61123145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47099756" y3="1.85859845" z3="8.05658172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.09121094" y3="2.8666613" z3="7.45875963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98409025" y3="1.56931884" z3="9.02464468">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6421,-1.6171,3.3417;-1.7368,-2.1532,2.3786;-2.6396,-1.5327,3.8078;-1.0181,-2.2366,4.0113;-1.0174,-.2376,3.1402;-1.6161,.3236,2.3962;-.0077,-.3506,2.6971;-.9105,.6176,4.409;-.3462,1.5338,4.1484;-.2992,.0874,5.165;-2.2574,1.0218,5.0337;-2.9897,1.222,4.2304;-2.1358,1.9575,5.6092;-2.892,-.0063,5.978;-2.7842,-1.1185,8.2466;-3.7802,-1.4823,7.934;-2.8942,-.7238,9.2809;-1.8229,-2.3189,8.3019;-2.2029,-3.065,9.032;-.842,-1.977,8.6888;-1.6353,-2.9917,6.9424;-1.1433,-2.2725,6.264;-2.629,-3.1714,6.495;-.8396,-4.2987,6.9647;-.8335,-4.7272,5.9442;-1.3605,-5.0386,7.6044;.6043,-4.1487,7.445;1.1419,-3.3967,6.8385;.6496,-3.8168,8.4973;1.1577,-5.1028,7.3704;-3.8689,-.6808,5.5772;-2.3867,-.0238,7.297;-1.4211,.469,7.4734;-7.3603,2.012,7.9432;-7.5,1.6488,6.9073;-8.0782,2.8358,8.1175;-7.6305,1.1789,8.6202;-5.9171,2.4556,8.1682;-5.6661,3.3,7.5086;-5.804,2.8278,9.2011;-4.901,1.3424,7.908;-5.0463,.9294,6.8883;-5.0648,.5015,8.6112;-3.471,1.8586,8.0566;-3.0912,2.8667,7.4588;-2.9841,1.5693,9.0246;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722103233601</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">0.009513863169 0.001043281363 0.024946335138 0.008513655105</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="132">-0.005846647 -0.003248946 0.000109451 0.000198802 0.000258402 0.000488312 0.000649778 0.000958386 0.001341435 0.001700735 0.001992097 0.002641558 0.002744777 0.003433357 0.004127628 0.005409129 0.005772958 0.006829716 0.007494040 0.008550786 0.009754117 0.011020684 0.013131384 0.015160461 0.015503209 0.019518731 0.022199248 0.024860503 0.026085725 0.031717477 0.032146824 0.032922558 0.033070721 0.034119666 0.036537911 0.041344486 0.044568670 0.044999946 0.046957231 0.049573983 0.050201719 0.051059404 0.051197763 0.052250894 0.053121751 0.053843057 0.056943170 0.057648489 0.065408381 0.068971140 0.070229550 0.071396524 0.072547832 0.074046690 0.076650801 0.077851148 0.078552568 0.080943108 0.082711542 0.087401623 0.091586180 0.096706756 0.099069284 0.107223307 0.108363102 0.110577078 0.112748047 0.113490123 0.116782796 0.131504913 0.133766928 0.136225960 0.137963561 0.144929705 0.145993381 0.148544632 0.160706572 0.168800104 0.170266533 0.171089996 0.174930151 0.179986126 0.192719830 0.204178714 0.210677062 0.213538243 0.218739816 0.235716680 0.252958257 0.254272593 0.304481520 0.316717408 0.347886569 0.373524245 0.414131756 0.450092517 0.502334426 0.536270308 0.565774096 0.597067642 0.618356362 0.627924422 0.675147252 0.734291543 0.742480199 0.746405199 0.753556384 0.765801686 0.770163791 0.777968138 0.782335821 0.785523720 0.787936136 0.803047135 0.805449283 0.811608704 0.815683161 0.835641941 0.849759372 0.856130670 0.860171175 0.870190574 0.881897076 0.890029468 0.897794060 0.902764783 0.911566861 0.919922744 0.924957140 0.976299599 1.382338174 1.450718459</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62287804" y3="-1.61577851" z3="3.3463967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71185592" y3="-2.15476181" z3="2.38461026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62160103" y3="-1.53881961" z3="3.81062933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.99481386" y3="-2.22881579" z3="4.0178966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00883336" y3="-0.23187429" z3="3.14255343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61017156" y3="0.32241168" z3="2.39555487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00290169" y3="-0.33815884" z3="2.70221404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91220014" y3="0.62761947" z3="4.40950099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35474953" y3="1.5477997" z3="4.14814646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29832438" y3="0.10439721" z3="5.16837559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26435901" y3="1.02206461" z3="5.02968733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99713006" y3="1.2128261" z3="4.22407019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.15259309" y3="1.96100963" z3="5.60261354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89215007" y3="-0.00762724" z3="5.97664942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77827398" y3="-1.11263668" z3="8.24919073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.77637998" y3="-1.47546742" z3="7.943155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8818458" y3="-0.71498131" z3="9.2827204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82001125" y3="-2.31527532" z3="8.30270713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19722351" y3="-3.05696779" z3="9.03865471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83554716" y3="-1.97476991" z3="8.68118293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6445991" y3="-2.99450657" z3="6.94494187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15576249" y3="-2.27972599" z3="6.25965181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64202674" y3="-3.17335415" z3="6.50586542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.85289552" y3="-4.30375675" z3="6.96692233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.85668029" y3="-4.7369228" z3="5.94852054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37087688" y3="-5.03908285" z3="7.61429831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59506821" y3="-4.15632441" z3="7.43464159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12996975" y3="-3.4090017" z3="6.82005624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65014995" y3="-3.81973837" z3="8.48480367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.14459122" y3="-5.1125682" z3="7.36012102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86628706" y3="-0.68742777" z3="5.57923192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38496212" y3="-0.01948381" z3="7.29572155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.41937908" y3="0.47490848" z3="7.46783395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35960679" y3="2.00302901" z3="7.94716442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49950668" y3="1.634275" z3="6.91519224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.075101" y3="2.83060042" z3="8.11301575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63301699" y3="1.17791915" z3="8.63157988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9168497" y3="2.45018246" z3="8.16953215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67128365" y3="3.28868564" z3="7.48824579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80586921" y3="2.84931383" z3="9.20332272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89859189" y3="1.33514781" z3="7.9160474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04549405" y3="0.93382755" z3="6.90045803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06291827" y3="0.49592488" z3="8.61075924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46939149" y3="1.85601935" z3="8.05319911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.09904789" y3="2.86555955" z3="7.44907597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97556104" y3="1.57476256" z3="9.02117561">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6229,-1.6158,3.3464;-1.7119,-2.1548,2.3846;-2.6216,-1.5388,3.8106;-.9948,-2.2288,4.0179;-1.0088,-.2319,3.1426;-1.6102,.3224,2.3956;.0029,-.3382,2.7022;-.9122,.6276,4.4095;-.3547,1.5478,4.1481;-.2983,.1044,5.1684;-2.2644,1.0221,5.0297;-2.9971,1.2128,4.2241;-2.1526,1.961,5.6026;-2.8922,-.0076,5.9766;-2.7783,-1.1126,8.2492;-3.7764,-1.4755,7.9432;-2.8818,-.715,9.2827;-1.82,-2.3153,8.3027;-2.1972,-3.057,9.0387;-.8355,-1.9748,8.6812;-1.6446,-2.9945,6.9449;-1.1558,-2.2797,6.2597;-2.642,-3.1734,6.5059;-.8529,-4.3038,6.9669;-.8567,-4.7369,5.9485;-1.3709,-5.0391,7.6143;.5951,-4.1563,7.4346;1.13,-3.409,6.8201;.6501,-3.8197,8.4848;1.1446,-5.1126,7.3601;-3.8663,-.6874,5.5792;-2.385,-.0195,7.2957;-1.4194,.4749,7.4678;-7.3596,2.003,7.9472;-7.4995,1.6343,6.9152;-8.0751,2.8306,8.113;-7.633,1.1779,8.6316;-5.9168,2.4502,8.1695;-5.6713,3.2887,7.4882;-5.8059,2.8493,9.2033;-4.8986,1.3351,7.916;-5.0455,.9338,6.9005;-5.0629,.4959,8.6108;-3.4694,1.856,8.0532;-3.099,2.8656,7.4491;-2.9756,1.5748,9.0212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722083792048</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">0.009739630110 0.001235954496 0.024400838504 0.008513478953</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="132">-0.005963914 -0.003394220 0.000112909 0.000209169 0.000266210 0.000488347 0.000652103 0.000958401 0.001341935 0.001699576 0.001990102 0.002695851 0.002757800 0.003433509 0.004121754 0.005411837 0.005777900 0.006887959 0.007535001 0.008558461 0.009757950 0.011032664 0.013149841 0.015160508 0.015503473 0.019518922 0.022199028 0.024863089 0.026085602 0.031805435 0.032450977 0.033008045 0.034076911 0.035435286 0.036763410 0.042463654 0.044707196 0.045000151 0.047035667 0.049575184 0.050203056 0.051103474 0.051828626 0.052250862 0.053124864 0.053859389 0.056945029 0.057648288 0.065427656 0.068967603 0.070231833 0.071398210 0.072548346 0.074046574 0.076651619 0.077869910 0.078552412 0.080990789 0.082738925 0.087422829 0.091586341 0.096708610 0.099070003 0.107308115 0.108372974 0.110600647 0.112817070 0.113495990 0.116783007 0.131510532 0.133866190 0.136737965 0.137966419 0.145089384 0.146007233 0.148608823 0.161077079 0.168812425 0.170273536 0.171119931 0.174940819 0.179990914 0.192720139 0.204182812 0.210694990 0.213548658 0.218829662 0.235721777 0.253151093 0.254346701 0.304543804 0.316721312 0.347886825 0.374286758 0.414136104 0.450093389 0.502335318 0.536550029 0.565776709 0.597069438 0.627808125 0.628495818 0.675147416 0.734457582 0.742479666 0.746405257 0.753558022 0.765804123 0.770167996 0.780820523 0.782404898 0.785542140 0.788073653 0.803047948 0.805454741 0.811807387 0.815683983 0.835642434 0.849759305 0.856435604 0.860170108 0.870190262 0.881916727 0.890030093 0.897796304 0.902765111 0.911568331 0.919922618 0.924957245 0.976300628 1.382505394 1.450823415</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60420063" y3="-1.61397339" z3="3.35181236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68745508" y3="-2.15691227" z3="2.3917285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60425459" y3="-1.54375727" z3="3.81430418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.97197774" y3="-2.2196592" z3="4.02607391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00108224" y3="-0.22583465" z3="3.14424809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60595578" y3="0.32111768" z3="2.39454351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01207397" y3="-0.3254652" z3="2.70559783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9130581" y3="0.63821918" z3="4.40876653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.36290674" y3="1.56218924" z3="4.14518747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29604879" y3="0.12217492" z3="5.17007184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26930721" y3="1.0228216" z3="5.02580557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00209815" y3="1.20465707" z3="4.2185129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.16585496" y3="1.9647196" z3="5.59511864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89189937" y3="-0.00855211" z3="5.97533334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77110886" y3="-1.1097534" z3="8.25002756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.77193852" y3="-1.47064074" z3="7.95022193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86857358" y3="-0.70731424" z3="9.28254591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8167005" y3="-2.31518264" z3="8.30420602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19068752" y3="-3.05135034" z3="9.04741611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82812178" y3="-1.97535156" z3="8.67303728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.65439803" y3="-3.00206473" z3="6.94856505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17049816" y3="-2.29153314" z3="6.25537457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.65626841" y3="-3.18107984" z3="6.51917447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.86511728" y3="-4.31261418" z3="6.9708111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.87906307" y3="-4.75176332" z3="5.95489081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37870776" y3="-5.04304063" z3="7.62734398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58743318" y3="-4.16493755" z3="7.42455023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11819506" y3="-3.42238659" z3="6.80044946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65259958" y3="-3.82170984" z3="8.47216912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.13444888" y3="-5.12270399" z3="7.35107413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8688427" y3="-0.68725895" z3="5.58080254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.37780493" y3="-0.02306353" z3="7.28988404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.41586666" y3="0.47817297" z3="7.46238288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36263705" y3="1.99813415" z3="7.95060627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50552948" y3="1.6247698" z3="6.92056797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.08393479" y3="2.81927143" z3="8.11806954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62672596" y3="1.17101943" z3="8.6342261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92110597" y3="2.45546247" z3="8.16401979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67883819" y3="3.29236439" z3="7.48953927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.80374389" y3="2.84277521" z3="9.19098397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89896306" y3="1.34380713" z3="7.91463154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04309814" y3="0.92049076" z3="6.89951338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0565524" y3="0.5094618" z3="8.62636054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47287136" y3="1.8694212" z3="8.05363389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.1017128" y3="2.87462683" z3="7.44867669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97320925" y3="1.5826827" z3="9.01502743">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6042,-1.614,3.3518;-1.6875,-2.1569,2.3917;-2.6043,-1.5438,3.8143;-.972,-2.2197,4.0261;-1.0011,-.2258,3.1442;-1.606,.3211,2.3945;.0121,-.3255,2.7056;-.9131,.6382,4.4088;-.3629,1.5622,4.1452;-.296,.1222,5.1701;-2.2693,1.0228,5.0258;-3.0021,1.2047,4.2185;-2.1659,1.9647,5.5951;-2.8919,-.0086,5.9753;-2.7711,-1.1098,8.25;-3.7719,-1.4706,7.9502;-2.8686,-.7073,9.2825;-1.8167,-2.3152,8.3042;-2.1907,-3.0514,9.0474;-.8281,-1.9754,8.673;-1.6544,-3.0021,6.9486;-1.1705,-2.2915,6.2554;-2.6563,-3.1811,6.5192;-.8651,-4.3126,6.9708;-.8791,-4.7518,5.9549;-1.3787,-5.043,7.6273;.5874,-4.1649,7.4246;1.1182,-3.4224,6.8004;.6526,-3.8217,8.4722;1.1344,-5.1227,7.3511;-3.8688,-.6873,5.5808;-2.3778,-.0231,7.2899;-1.4159,.4782,7.4624;-7.3626,1.9981,7.9506;-7.5055,1.6248,6.9206;-8.0839,2.8193,8.1181;-7.6267,1.171,8.6342;-5.9211,2.4555,8.164;-5.6788,3.2924,7.4895;-5.8037,2.8428,9.191;-4.899,1.3438,7.9146;-5.0431,.9205,6.8995;-5.0566,.5095,8.6264;-3.4729,1.8694,8.0536;-3.1017,2.8746,7.4487;-2.9732,1.5827,9.015;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722106769830</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">0.007749411780 0.000956476799 0.027647212302 0.008504736225</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="132">-0.006873204 -0.001362281 0.000113847 0.000201395 0.000260657 0.000487927 0.000651544 0.000958165 0.001342049 0.001699543 0.001989661 0.002712948 0.002788182 0.003433562 0.004125367 0.005413666 0.005778645 0.006948173 0.007594544 0.008571814 0.009759672 0.011033362 0.013148611 0.015161983 0.015504625 0.019518938 0.022202980 0.024872780 0.026085706 0.031820269 0.032448764 0.033008433 0.034082421 0.035953524 0.037082455 0.043301272 0.044963353 0.045000659 0.047140003 0.049579157 0.050202661 0.051105467 0.052250566 0.052541945 0.053131346 0.053895992 0.056945488 0.057649282 0.065540518 0.068972743 0.070230567 0.071399380 0.072549272 0.074068159 0.076652153 0.077866691 0.078553296 0.080986580 0.082738987 0.087431014 0.091586464 0.096710642 0.099070424 0.107354613 0.108392654 0.110628140 0.112913658 0.113501323 0.116783177 0.131513860 0.133928631 0.137161032 0.137977792 0.145083538 0.146009766 0.148643152 0.161267167 0.168812273 0.170274324 0.171117775 0.174941163 0.179989786 0.192720090 0.204232650 0.210716408 0.213547961 0.218858392 0.235752188 0.253246756 0.254462553 0.304569782 0.316726264 0.347887155 0.374950562 0.414154905 0.450093849 0.502335467 0.536549654 0.565782348 0.597069407 0.627910766 0.635460589 0.675151301 0.734584374 0.742480868 0.746405350 0.753557798 0.765804805 0.770168072 0.782270532 0.784053583 0.785551960 0.788107236 0.803048069 0.805465402 0.811875168 0.815689371 0.835642700 0.849768599 0.856660945 0.860187588 0.870199613 0.882046968 0.890030925 0.897798660 0.902770584 0.911569601 0.919925657 0.924957300 0.976326897 1.382812661 1.451086431</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.5830738" y3="-1.612341" z3="3.35515018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.65980787" y3="-2.15738434" z3="2.39551172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.58513319" y3="-1.54968716" z3="3.81484144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.94761836" y3="-2.21215165" z3="4.03170679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99013774" y3="-0.21987868" z3="3.14763181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59579509" y3="0.32074977" z3="2.39415223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02582134" y3="-0.31231515" z3="2.7139124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91548181" y3="0.6468779" z3="4.41112588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.37182338" y3="1.57503061" z3="4.14914906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29803664" y3="0.13710161" z3="5.17615606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.27828239" y3="1.02093267" z3="5.02016447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00950896" y3="1.19199604" z3="4.20877886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.18720012" y3="1.96598275" z3="5.58714994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89486814" y3="-0.0109537" z3="5.9721867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77083851" y3="-1.10394557" z3="8.25092025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.77290084" y3="-1.46492739" z3="7.95556417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86396702" y3="-0.70111698" z3="9.28334032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.81692154" y3="-2.31025398" z3="8.3028766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18629133" y3="-3.04186308" z3="9.05294879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82522729" y3="-1.96994714" z3="8.66253922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.66521043" y3="-3.00611214" z3="6.95062274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18682494" y3="-2.30053816" z3="6.24844354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.67003688" y3="-3.18882709" z3="6.53038109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87570222" y3="-4.3167318" z3="6.97576959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.8984082" y3="-4.76339846" z3="5.96325961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38375337" y3="-5.04246527" z3="7.64197356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58099185" y3="-4.16686889" z3="7.41577586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10688391" y3="-3.42888482" z3="6.78208525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65574649" y3="-3.81696693" z3="8.46061219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.12673422" y3="-5.12551443" z3="7.34368104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86738802" y3="-0.69684372" z3="5.58103926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38267695" y3="-0.01521593" z3="7.290046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.41772416" y3="0.48185639" z3="7.45652999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35993879" y3="1.99796013" z3="7.95936475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50762772" y3="1.62019748" z3="6.93185746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07574226" y3="2.82329095" z3="8.12600815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6251323" y3="1.17689506" z3="8.65322243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91680394" y3="2.44888107" z3="8.16574849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67628359" y3="3.28385818" z3="7.48375094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7986064" y3="2.8490372" z3="9.19472279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89854656" y3="1.33538792" z3="7.91296988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04878012" y3="0.92109701" z3="6.89947494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05782783" y3="0.50089382" z3="8.61876942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46909483" y3="1.85838507" z3="8.04253456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.10290421" y3="2.8661788" z3="7.43300496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9722189" y3="1.58299925" z3="9.01043284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5831,-1.6123,3.3552;-1.6598,-2.1574,2.3955;-2.5851,-1.5497,3.8148;-.9476,-2.2122,4.0317;-.9901,-.2199,3.1476;-1.5958,.3207,2.3942;.0258,-.3123,2.7139;-.9155,.6469,4.4111;-.3718,1.575,4.1491;-.298,.1371,5.1762;-2.2783,1.0209,5.0202;-3.0095,1.192,4.2088;-2.1872,1.966,5.5871;-2.8949,-.011,5.9722;-2.7708,-1.1039,8.2509;-3.7729,-1.4649,7.9556;-2.864,-.7011,9.2833;-1.8169,-2.3103,8.3029;-2.1863,-3.0419,9.0529;-.8252,-1.9699,8.6625;-1.6652,-3.0061,6.9506;-1.1868,-2.3005,6.2484;-2.67,-3.1888,6.5304;-.8757,-4.3167,6.9758;-.8984,-4.7634,5.9633;-1.3838,-5.0425,7.642;.581,-4.1669,7.4158;1.1069,-3.4289,6.7821;.6557,-3.817,8.4606;1.1267,-5.1255,7.3437;-3.8674,-.6968,5.581;-2.3827,-.0152,7.29;-1.4177,.4819,7.4565;-7.3599,1.998,7.9594;-7.5076,1.6202,6.9319;-8.0757,2.8233,8.126;-7.6251,1.1769,8.6532;-5.9168,2.4489,8.1657;-5.6763,3.2839,7.4838;-5.7986,2.849,9.1947;-4.8985,1.3354,7.913;-5.0488,.9211,6.8995;-5.0578,.5009,8.6188;-3.4691,1.8584,8.0425;-3.1029,2.8662,7.433;-2.9722,1.583,9.0104;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722121406601</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">0.003309620743 0.000534670562 0.026940375548 0.008490909232</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="132">-0.007519986 -0.000408777 0.000107377 0.000163124 0.000257927 0.000486886 0.000664264 0.000959109 0.001345184 0.001705162 0.001988204 0.002719248 0.002773488 0.003433881 0.004147057 0.005428759 0.005780231 0.006987949 0.007607074 0.008579901 0.009759579 0.011038866 0.013152991 0.015166900 0.015505379 0.019518147 0.022204637 0.024880905 0.026085973 0.031835947 0.032468331 0.033008336 0.034082304 0.036000097 0.037148721 0.043404469 0.045000366 0.045026262 0.047150692 0.049579252 0.050202734 0.051105212 0.052250361 0.052920886 0.053153836 0.053934020 0.056945902 0.057651316 0.065631744 0.068965883 0.070231103 0.071399827 0.072549405 0.074070173 0.076651898 0.077866374 0.078558560 0.081003344 0.082747771 0.087430453 0.091586737 0.096711741 0.099070654 0.107358874 0.108393150 0.110654914 0.113074960 0.113535734 0.116788509 0.131516469 0.133945291 0.137237421 0.137977238 0.145083327 0.146034904 0.148646099 0.161296906 0.168822610 0.170274422 0.171117052 0.174942399 0.179989612 0.192720202 0.204238960 0.210719428 0.213547744 0.218873246 0.235757759 0.253292339 0.254460976 0.304572242 0.316730315 0.347888187 0.374983690 0.414161014 0.450094390 0.502340720 0.536548556 0.565782379 0.597069433 0.627912739 0.637062181 0.675153723 0.734633409 0.742481199 0.746405730 0.753561454 0.765805265 0.770170292 0.782299096 0.784861726 0.785695300 0.788288234 0.803048167 0.805465253 0.811891488 0.815691976 0.835643539 0.849769126 0.856785883 0.860209423 0.870200352 0.882670317 0.890038033 0.897798975 0.902772273 0.911569692 0.919927225 0.924966609 0.976388324 1.382881494 1.451255113</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.56659591" y3="-1.61131294" z3="3.35713514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63788878" y3="-2.15886392" z3="2.39872585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.56993463" y3="-1.55365687" z3="3.81425116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.9289228" y3="-2.20570634" z3="4.03640622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.98155302" y3="-0.21591724" z3="3.14768786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5888977" y3="0.31984003" z3="2.39202489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03564455" y3="-0.30317346" z3="2.71609241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91452387" y3="0.65292776" z3="4.40974416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.37543427" y3="1.58358624" z3="4.14751188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29619138" y3="0.14765133" z3="5.17698106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2804986" y3="1.02010995" z3="5.01483337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00947342" y3="1.18845098" z3="4.20145374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.19459823" y3="1.96510359" z3="5.58186346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89742492" y3="-0.01392014" z3="5.96470273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77739666" y3="-1.10835538" z3="8.24335576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.77913746" y3="-1.46858234" z3="7.94634081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87293882" y3="-0.70178451" z3="9.27418858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82553889" y3="-2.31556093" z3="8.30221383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.19327879" y3="-3.04137382" z3="9.05887984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83263828" y3="-1.97264691" z3="8.65621094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.67882568" y3="-3.02140039" z3="6.9545147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2119435" y3="-2.31765059" z3="6.24264722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.68579825" y3="-3.21576746" z3="6.54375059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.87835686" y3="-4.32467886" z3="6.98470233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.90597728" y3="-4.7803974" z3="5.97607039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.37437622" y3="-5.04867557" z3="7.66234723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5807133" y3="-4.15729821" z3="7.41081302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09409464" y3="-3.42009781" z3="6.76542279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66117655" y3="-3.7973079" z3="8.45208323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.13457871" y3="-5.1110268" z3="7.34300579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87117773" y3="-0.69665915" z3="5.57183359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38394484" y3="-0.02375911" z3="7.28040215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.41979763" y3="0.47417983" z3="7.44982364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35926314" y3="1.99888684" z3="7.97253854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.512288" y3="1.62323281" z3="6.94400564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.08019222" y3="2.82154041" z3="8.14443505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61624662" y3="1.17295779" z3="8.66061514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91492534" y3="2.45528726" z3="8.17109457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.68053968" y3="3.29158137" z3="7.4885038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78708924" y3="2.8491204" z3="9.19775955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89717971" y3="1.34200183" z3="7.91096298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.049971" y3="0.92930682" z3="6.8965892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05392586" y3="0.50532486" z3="8.61569184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46835208" y3="1.86379408" z3="8.0409756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0989158" y3="2.86921917" z3="7.43255702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.96822348" y3="1.5819269" z3="9.00413892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5666,-1.6113,3.3571;-1.6379,-2.1589,2.3987;-2.5699,-1.5537,3.8143;-.9289,-2.2057,4.0364;-.9816,-.2159,3.1477;-1.5889,.3198,2.392;.0356,-.3032,2.7161;-.9145,.6529,4.4097;-.3754,1.5836,4.1475;-.2962,.1477,5.177;-2.2805,1.0201,5.0148;-3.0095,1.1885,4.2015;-2.1946,1.9651,5.5819;-2.8974,-.0139,5.9647;-2.7774,-1.1084,8.2434;-3.7791,-1.4686,7.9463;-2.8729,-.7018,9.2742;-1.8255,-2.3156,8.3022;-2.1933,-3.0414,9.0589;-.8326,-1.9726,8.6562;-1.6788,-3.0214,6.9545;-1.2119,-2.3177,6.2426;-2.6858,-3.2158,6.5438;-.8784,-4.3247,6.9847;-.906,-4.7804,5.9761;-1.3744,-5.0487,7.6623;.5807,-4.1573,7.4108;1.0941,-3.4201,6.7654;.6612,-3.7973,8.4521;1.1346,-5.111,7.343;-3.8712,-.6967,5.5718;-2.3839,-.0238,7.2804;-1.4198,.4742,7.4498;-7.3593,1.9989,7.9725;-7.5123,1.6232,6.944;-8.0802,2.8215,8.1444;-7.6162,1.173,8.6606;-5.9149,2.4553,8.1711;-5.6805,3.2916,7.4885;-5.7871,2.8491,9.1978;-4.8972,1.342,7.911;-5.05,.9293,6.8966;-5.0539,.5053,8.6157;-3.4684,1.8638,8.041;-3.0989,2.8692,7.4326;-2.9682,1.5819,9.0041;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722123382376</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">0.002279269621 0.000417328030 0.027529678503 0.008513414319</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="132">-0.007496563 -0.000305719 -0.000042815 0.000139066 0.000258461 0.000515675 0.000661754 0.000954962 0.001344348 0.001704139 0.001987617 0.002757195 0.002767992 0.003433710 0.004168095 0.005440525 0.005779687 0.006991505 0.007605235 0.008580460 0.009760340 0.011073968 0.013157232 0.015173745 0.015525066 0.019523102 0.022212810 0.024879226 0.026085904 0.031843544 0.032517778 0.033008599 0.034082855 0.035995477 0.037147146 0.043402465 0.045000351 0.045024725 0.047150406 0.049580143 0.050208815 0.051105977 0.052256733 0.053043830 0.053234659 0.053942399 0.056946669 0.057652346 0.065714269 0.068967777 0.070229785 0.071398311 0.072549923 0.074071699 0.076652080 0.077866738 0.078565609 0.081047576 0.082798755 0.087434812 0.091589194 0.096712035 0.099070727 0.107364451 0.108400222 0.110664205 0.113259099 0.113555409 0.116798307 0.131516503 0.133946364 0.137240421 0.137979581 0.145133103 0.146049869 0.148656302 0.161318445 0.168824122 0.170277531 0.171141465 0.174943886 0.179992764 0.192720207 0.204266740 0.210727460 0.213572861 0.218874829 0.235746144 0.253289301 0.254477680 0.304609011 0.316732266 0.347898840 0.375016718 0.414160827 0.450097864 0.502340629 0.536562029 0.565782625 0.597072262 0.627914167 0.637152400 0.675154311 0.734632515 0.742483374 0.746408476 0.753566127 0.765805309 0.770170520 0.782303317 0.784937002 0.785691221 0.788688893 0.803050371 0.805465208 0.811983543 0.815695330 0.835643538 0.849816505 0.856813093 0.860280740 0.870240837 0.882839986 0.890044134 0.897823274 0.902796337 0.911601613 0.919937939 0.924972399 0.976461884 1.382882217 1.451329518</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.56180052" y3="-1.61602484" z3="3.35884275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63255062" y3="-2.1654211" z3="2.40136054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.56524631" y3="-1.55888005" z3="3.81606278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.92303435" y3="-2.20814392" z3="4.03915623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97862792" y3="-0.22023806" z3="3.14668269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58724367" y3="0.3135769" z3="2.3906365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03838316" y3="-0.30675812" z3="2.71426204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9114901" y3="0.65051234" z3="4.40754567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3722726" y3="1.58076845" z3="4.14366896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29319799" y3="0.14647706" z3="5.17557874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2771737" y3="1.01920566" z3="5.01246108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00490615" y3="1.19178979" z3="4.19864688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1887547" y3="1.96287651" z3="5.58148273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89886338" y3="-0.0156578" z3="5.95908105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.7875289" y3="-1.11589182" z3="8.2352942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78817406" y3="-1.47416874" z3="7.93126047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88926291" y3="-0.70950341" z3="9.26585194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8373335" y3="-2.32449121" z3="8.30087846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2087683" y3="-3.0486947" z3="9.05685053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8459705" y3="-1.98162886" z3="8.65878318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.68472155" y3="-3.03258678" z3="6.9556546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22675573" y3="-2.32561304" z3="6.24174839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.69001583" y3="-3.2389253" z3="6.54671875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.86881813" y3="-4.32682364" z3="6.98845538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.89314817" y3="-4.78627343" z3="5.9817425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.35404156" y3="-5.05458236" z3="7.6693476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58958375" y3="-4.14073557" z3="7.41010745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09109593" y3="-3.39761018" z3="6.76309639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66873676" y3="-3.77884926" z3="8.45048356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.15586148" y3="-5.08758815" z3="7.34133167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87547395" y3="-0.69343325" z3="5.56289632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38583723" y3="-0.03250076" z3="7.27464661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42195557" y3="0.46422099" z3="7.44871972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36140365" y3="2.01135104" z3="7.98059676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52252917" y3="1.65076249" z3="6.94961948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07208138" y3="2.83454917" z3="8.17049632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61951769" y3="1.18033921" z3="8.66487935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91547955" y3="2.45707795" z3="8.17777803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67960373" y3="3.29949881" z3="7.50606158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78720616" y3="2.84280714" z3="9.20930134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89959511" y3="1.34533474" z3="7.90539599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05196622" y3="0.94238532" z3="6.88659729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05647794" y3="0.50205489" z3="8.60199052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47078297" y3="1.86617303" z3="8.04045848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.09870445" y3="2.87185132" z3="7.43413782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.96931401" y3="1.57786778" z3="9.00123892">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5618,-1.616,3.3588;-1.6326,-2.1654,2.4014;-2.5652,-1.5589,3.8161;-.923,-2.2081,4.0392;-.9786,-.2202,3.1467;-1.5872,.3136,2.3906;.0384,-.3068,2.7143;-.9115,.6505,4.4075;-.3723,1.5808,4.1437;-.2932,.1465,5.1756;-2.2772,1.0192,5.0125;-3.0049,1.1918,4.1986;-2.1888,1.9629,5.5815;-2.8989,-.0157,5.9591;-2.7875,-1.1159,8.2353;-3.7882,-1.4742,7.9313;-2.8893,-.7095,9.2659;-1.8373,-2.3245,8.3009;-2.2088,-3.0487,9.0569;-.846,-1.9816,8.6588;-1.6847,-3.0326,6.9557;-1.2268,-2.3256,6.2417;-2.69,-3.2389,6.5467;-.8688,-4.3268,6.9885;-.8931,-4.7863,5.9817;-1.354,-5.0546,7.6693;.5896,-4.1407,7.4101;1.0911,-3.3976,6.7631;.6687,-3.7788,8.4505;1.1559,-5.0876,7.3413;-3.8755,-.6934,5.5629;-2.3858,-.0325,7.2746;-1.422,.4642,7.4487;-7.3614,2.0114,7.9806;-7.5225,1.6508,6.9496;-8.0721,2.8345,8.1705;-7.6195,1.1803,8.6649;-5.9155,2.4571,8.1778;-5.6796,3.2995,7.5061;-5.7872,2.8428,9.2093;-4.8996,1.3453,7.9054;-5.052,.9424,6.8866;-5.0565,.5021,8.602;-3.4708,1.8662,8.0405;-3.0987,2.8719,7.4341;-2.9693,1.5779,9.0012;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722127117377</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">0.002717863004 0.000479761407 0.021709611198 0.008512161346</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="132">-0.007507974 -0.000664379 0.000009174 0.000164666 0.000264465 0.000509645 0.000674069 0.000957632 0.001347838 0.001708146 0.001986574 0.002748040 0.002805365 0.003435920 0.004216100 0.005468276 0.005781000 0.006992724 0.007605074 0.008580545 0.009770235 0.011117236 0.013161382 0.015181026 0.015596069 0.019542294 0.022234925 0.024880830 0.026087383 0.031851383 0.032618954 0.033009180 0.034083373 0.036002693 0.037153830 0.043404706 0.045000364 0.045027854 0.047152924 0.049579585 0.050208666 0.051107113 0.052253081 0.053092550 0.053374162 0.053948774 0.056947423 0.057659833 0.065754437 0.068966036 0.070230344 0.071397976 0.072549993 0.074075427 0.076652568 0.077870022 0.078567266 0.081095424 0.082837048 0.087458666 0.091596064 0.096712068 0.099074989 0.107399837 0.108398389 0.110682647 0.113389562 0.113719619 0.116809898 0.131516530 0.133949127 0.137240408 0.137979361 0.145158030 0.146080811 0.148654281 0.161317361 0.168838685 0.170282989 0.171153302 0.174945236 0.179993282 0.192720428 0.204296896 0.210732984 0.213569254 0.218871347 0.235754969 0.253306900 0.254493889 0.304615357 0.316733661 0.347897863 0.375171864 0.414161008 0.450097823 0.502341711 0.536606077 0.565784216 0.597072991 0.627914402 0.637180329 0.675155983 0.734632787 0.742486785 0.746408961 0.753572414 0.765805289 0.770173409 0.782305030 0.784967156 0.785718153 0.789208545 0.803050524 0.805467707 0.812364543 0.815766086 0.835645848 0.849815921 0.856865337 0.860281171 0.870240341 0.883062243 0.890045704 0.897823227 0.902796223 0.911600985 0.919942671 0.924974178 0.976460484 1.382960683 1.451354162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.56968393" y3="-1.62258471" z3="3.35830877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.64250913" y3="-2.17042877" z3="2.40013962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.57285411" y3="-1.56120222" z3="3.81527249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.93376674" y3="-2.21849692" z3="4.03766076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.98043624" y3="-0.22920831" z3="3.14831601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58616769" y3="0.30807581" z3="2.39274266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03624247" y3="-0.32008404" z3="2.71638101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90962939" y3="0.64036707" z3="4.40979005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.36453744" y3="1.56747302" z3="4.14723279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29516239" y3="0.13196295" z3="5.17791557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.27332422" y3="1.01755926" z3="5.01416481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99901591" y3="1.19743828" z3="4.19999785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.17812407" y3="1.95938267" z3="5.58523651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90251509" y3="-0.01657788" z3="5.95700042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.79899321" y3="-1.12567804" z3="8.22866336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79588546" y3="-1.48550715" z3="7.91551533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90996323" y3="-0.72270448" z3="9.25949199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84566761" y3="-2.33100055" z3="8.29884957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.21958282" y3="-3.05781448" z3="9.05114815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85811843" y3="-1.98540413" z3="8.66400811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.68141392" y3="-3.03563655" z3="6.95333222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22719593" y3="-2.32342111" z3="6.24231528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.68313651" y3="-3.25098586" z3="6.54067001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.85390946" y3="-4.32265388" z3="6.98682612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.87227632" y3="-4.78199456" z3="5.97985354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33400705" y3="-5.05497527" z3="7.6664048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60188" y3="-4.12387629" z3="7.41083758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09834954" y3="-3.37592618" z3="6.76494113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6764616" y3="-3.76175739" z3="8.45156626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.17638799" y3="-5.06587853" z3="7.34194452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8801686" y3="-0.69011793" z3="5.55548456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3921678" y3="-0.04019967" z3="7.27295945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42827132" y3="0.45500269" z3="7.45171863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36119771" y3="2.02248461" z3="7.9874966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52254491" y3="1.66886404" z3="6.95200375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0770146" y3="2.84657396" z3="8.18003005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61897374" y3="1.18423411" z3="8.65963181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91347737" y3="2.46702302" z3="8.18615736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67878536" y3="3.31402034" z3="7.51539703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77818919" y3="2.84270207" z3="9.21920306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90290884" y3="1.35310857" z3="7.90160831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05549009" y3="0.9617444" z3="6.87840469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06407801" y3="0.50303422" z3="8.58924159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47345137" y3="1.86570465" z3="8.04399441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.09163751" y3="2.86961304" z3="7.4439253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97705767" y3="1.56820237" z3="9.00410436">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5697,-1.6226,3.3583;-1.6425,-2.1704,2.4001;-2.5729,-1.5612,3.8153;-.9338,-2.2185,4.0377;-.9804,-.2292,3.1483;-1.5862,.3081,2.3927;.0362,-.3201,2.7164;-.9096,.6404,4.4098;-.3645,1.5675,4.1472;-.2952,.132,5.1779;-2.2733,1.0176,5.0142;-2.999,1.1974,4.2;-2.1781,1.9594,5.5852;-2.9025,-.0166,5.957;-2.799,-1.1257,8.2287;-3.7959,-1.4855,7.9155;-2.91,-.7227,9.2595;-1.8457,-2.331,8.2988;-2.2196,-3.0578,9.0511;-.8581,-1.9854,8.664;-1.6814,-3.0356,6.9533;-1.2272,-2.3234,6.2423;-2.6831,-3.251,6.5407;-.8539,-4.3227,6.9868;-.8723,-4.782,5.9799;-1.334,-5.055,7.6664;.6019,-4.1239,7.4108;1.0983,-3.3759,6.7649;.6765,-3.7618,8.4516;1.1764,-5.0659,7.3419;-3.8802,-.6901,5.5555;-2.3922,-.0402,7.273;-1.4283,.455,7.4517;-7.3612,2.0225,7.9875;-7.5225,1.6689,6.952;-8.077,2.8466,8.18;-7.619,1.1842,8.6596;-5.9135,2.467,8.1862;-5.6788,3.314,7.5154;-5.7782,2.8427,9.2192;-4.9029,1.3531,7.9016;-5.0555,.9617,6.8784;-5.0641,.503,8.5892;-3.4735,1.8657,8.044;-3.0916,2.8696,7.4439;-2.9771,1.5682,9.0041;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722132704581</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">0.003330741171 0.000558744136 0.022956908356 0.008508288529</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="132">-0.007506197 -0.000763757 0.000055909 0.000192352 0.000271268 0.000509731 0.000673338 0.000958332 0.001355804 0.001709894 0.001985973 0.002751373 0.002808579 0.003436803 0.004229319 0.005492510 0.005783458 0.006996405 0.007606381 0.008581453 0.009791290 0.011162041 0.013164972 0.015182377 0.015673979 0.019562880 0.022270362 0.024884818 0.026088422 0.031861203 0.032796438 0.033011615 0.034083893 0.036010957 0.037161398 0.043407091 0.045000332 0.045031453 0.047154680 0.049579489 0.050209063 0.051107809 0.052253835 0.053102336 0.053551763 0.053963835 0.056945969 0.057656934 0.065783012 0.068975049 0.070234710 0.071399397 0.072549850 0.074085619 0.076653647 0.077875569 0.078568907 0.081133602 0.082875042 0.087480766 0.091604287 0.096712426 0.099087805 0.107483639 0.108399108 0.110700812 0.113429475 0.114071516 0.116829149 0.131516488 0.133951398 0.137240320 0.137980562 0.145205450 0.146124094 0.148654739 0.161344161 0.168846802 0.170292112 0.171167877 0.174949821 0.179994175 0.192725261 0.204408149 0.210737822 0.213593483 0.218875340 0.235762275 0.253355068 0.254499571 0.304665381 0.316733438 0.347905083 0.375443075 0.414175676 0.450097939 0.502343502 0.536691202 0.565786877 0.597074442 0.627916127 0.637212671 0.675156973 0.734645918 0.742488439 0.746409422 0.753575334 0.765806297 0.770174666 0.782306296 0.784993894 0.785722901 0.789910938 0.803050728 0.805470593 0.813243092 0.815889639 0.835646235 0.849823544 0.856940920 0.860287617 0.870245346 0.883182125 0.890051049 0.897828921 0.902800288 0.911601927 0.919978815 0.924977153 0.976467822 1.383191323 1.451454914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.5872624" y3="-1.6268413" z3="3.35538083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66450526" y3="-2.17149209" z3="2.39575822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.58990053" y3="-1.55792069" z3="3.81233665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.95672365" y3="-2.23004289" z3="4.03330534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.98595915" y3="-0.23790662" z3="3.14891362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58770884" y3="0.30668573" z3="2.39520819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02970646" y3="-0.33638661" z3="2.71596381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9064762" y3="0.62798193" z3="4.41258764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35283951" y3="1.55066203" z3="4.15189329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29633607" y3="0.11207665" z3="5.17936868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26639816" y3="1.01633459" z3="5.01858949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99060592" y3="1.20553755" z3="4.20518633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.16250847" y3="1.95534204" z3="5.59271682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9037663" y3="-0.01565517" z3="5.95801222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80687967" y3="-1.13219496" z3="8.22614649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8014775" y3="-1.49345891" z3="7.90607528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92491732" y3="-0.73185929" z3="9.25749422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85034071" y3="-2.33525637" z3="8.29843401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22649373" y3="-3.06607289" z3="9.04584825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86601246" y3="-1.98738043" z3="8.67085549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.67507746" y3="-3.03455435" z3="6.95117816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2214644" y3="-2.31697764" z3="6.24506901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.6735596" y3="-3.2546619" z3="6.53283609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8397562" y3="-4.31631637" z3="6.98392105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.85140254" y3="-4.77249587" z3="5.97554414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31748014" y3="-5.05373031" z3="7.65953187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61288773" y3="-4.1092928" z3="7.41381127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10674651" y3="-3.35663773" z3="6.77178234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6809562" y3="-3.74930453" z3="8.45545978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19365247" y3="-5.04718212" z3="7.34526066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88364288" y3="-0.68394409" z3="5.55289991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39611508" y3="-0.04380681" z3="7.27517855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43074789" y3="0.44687791" z3="7.45648467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36276207" y3="2.03201103" z3="7.98139785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52591103" y3="1.68984138" z3="6.94433427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06878949" y3="2.85543424" z3="8.18599853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62429408" y3="1.19049396" z3="8.65179028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91442274" y3="2.46738482" z3="8.18708104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67391525" y3="3.32025603" z3="7.53133308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78494514" y3="2.83403915" z3="9.22510853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90372312" y3="1.35442371" z3="7.89731382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05353904" y3="0.97260857" z3="6.87030831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06884628" y3="0.49875236" z3="8.57643055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47298549" y3="1.86350574" z3="8.04785761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08744301" y3="2.86934371" z3="7.45073441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97998344" y3="1.56223586" z3="9.00916756">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.5873,-1.6268,3.3554;-1.6645,-2.1715,2.3958;-2.5899,-1.5579,3.8123;-.9567,-2.23,4.0333;-.986,-.2379,3.1489;-1.5877,.3067,2.3952;.0297,-.3364,2.716;-.9065,.628,4.4126;-.3528,1.5507,4.1519;-.2963,.1121,5.1794;-2.2664,1.0163,5.0186;-2.9906,1.2055,4.2052;-2.1625,1.9553,5.5927;-2.9038,-.0157,5.958;-2.8069,-1.1322,8.2261;-3.8015,-1.4935,7.9061;-2.9249,-.7319,9.2575;-1.8503,-2.3353,8.2984;-2.2265,-3.0661,9.0458;-.866,-1.9874,8.6709;-1.6751,-3.0346,6.9512;-1.2215,-2.317,6.2451;-2.6736,-3.2547,6.5328;-.8398,-4.3163,6.9839;-.8514,-4.7725,5.9755;-1.3175,-5.0537,7.6595;.6129,-4.1093,7.4138;1.1067,-3.3566,6.7718;.681,-3.7493,8.4555;1.1937,-5.0472,7.3453;-3.8836,-.6839,5.5529;-2.3961,-.0438,7.2752;-1.4307,.4469,7.4565;-7.3628,2.032,7.9814;-7.5259,1.6898,6.9443;-8.0688,2.8554,8.186;-7.6243,1.1905,8.6518;-5.9144,2.4674,8.1871;-5.6739,3.3203,7.5313;-5.7849,2.834,9.2251;-4.9037,1.3544,7.8973;-5.0535,.9726,6.8703;-5.0688,.4988,8.5764;-3.473,1.8635,8.0479;-3.0874,2.8693,7.4507;-2.98,1.5622,9.0092;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722141000933</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">0.003056402821 0.000563696534 0.026029761578 0.008507887142</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="132">-0.007504710 -0.000723607 0.000058638 0.000197055 0.000270699 0.000510035 0.000677234 0.000958246 0.001354785 0.001710143 0.001989984 0.002770412 0.002809528 0.003438438 0.004229273 0.005499749 0.005784069 0.006999329 0.007613895 0.008584096 0.009798728 0.011194269 0.013165309 0.015182749 0.015740567 0.019575881 0.022321772 0.024890516 0.026088531 0.031868532 0.032987133 0.033074340 0.034085023 0.036017758 0.037166040 0.043412366 0.045000290 0.045040809 0.047162524 0.049579259 0.050209053 0.051108649 0.052254096 0.053107673 0.053684245 0.054006436 0.056945244 0.057656962 0.065812819 0.068974875 0.070233455 0.071400538 0.072549684 0.074088483 0.076654650 0.077897341 0.078573012 0.081150986 0.082888381 0.087493725 0.091612504 0.096713227 0.099098108 0.107574919 0.108403392 0.110717989 0.113434736 0.114502650 0.116860036 0.131517289 0.133954290 0.137240214 0.137980851 0.145228511 0.146178807 0.148656331 0.161412717 0.168867151 0.170301223 0.171179116 0.174963492 0.179994749 0.192728537 0.204493690 0.210750628 0.213588953 0.218879324 0.235778942 0.253370498 0.254517967 0.304680435 0.316733549 0.347904604 0.375664144 0.414187920 0.450098629 0.502347871 0.536768448 0.565787333 0.597074483 0.627916840 0.637216407 0.675158922 0.734693141 0.742500931 0.746410869 0.753583815 0.765806563 0.770177736 0.782306199 0.785005327 0.785748725 0.790557640 0.803051490 0.805476587 0.814194232 0.816247715 0.835646760 0.849824859 0.857060786 0.860315154 0.870247494 0.883342553 0.890051329 0.897829901 0.902800983 0.911602249 0.920043873 0.924981412 0.976491288 1.383375724 1.451600514</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.60657804" y3="-1.62942886" z3="3.35008803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.69053503" y3="-2.1701474" z3="2.38852222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60792716" y3="-1.55294965" z3="3.80943579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.98005988" y3="-2.24054076" z3="4.02514962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99331685" y3="-0.2450118" z3="3.14717287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59131277" y3="0.30728021" z3="2.39588369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02100706" y3="-0.35087371" z3="2.71252899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90438198" y3="0.61637874" z3="4.4134677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34298298" y3="1.5349478" z3="4.15461525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29748984" y3="0.0928732" z3="5.17786009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25994684" y3="1.01511748" z3="5.0232054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98381003" y3="1.21363914" z3="4.21153862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14669529" y3="1.95125618" z3="5.60022806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90428786" y3="-0.01513634" z3="5.9598811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81375152" y3="-1.13836664" z3="8.22463269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80596004" y3="-1.50040774" z3="7.89843177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93764056" y3="-0.74115784" z3="9.25652259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85471683" y3="-2.33957264" z3="8.29843766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23501003" y3="-3.07521713" z3="9.03868202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87458651" y3="-1.99142446" z3="8.68078154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.66657388" y3="-3.03157056" z3="6.94964085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2116797" y3="-2.30846745" z3="6.25017664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.66073146" y3="-3.25481185" z3="6.52337489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82527268" y3="-4.30955892" z3="6.98191121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.83011737" y3="-4.76210502" z3="5.97191712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30242921" y3="-5.05186267" z3="7.65234112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62454" y3="-4.09739547" z3="7.41884745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11702864" y3="-3.33961793" z3="6.7821612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68692426" y3="-3.74169674" z3="8.46232934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21034078" y3="-5.03221669" z3="7.34824093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88517676" y3="-0.67950727" z3="5.5512232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40042082" y3="-0.04728485" z3="7.27816357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43420483" y3="0.44153859" z3="7.46281145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36086019" y3="2.04131801" z3="7.97792276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51621528" y3="1.70609091" z3="6.93608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07245198" y3="2.86691455" z3="8.17866421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63034445" y3="1.19528138" z3="8.63414673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91185034" y3="2.47079765" z3="8.19352047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66661068" y3="3.32565883" z3="7.5367369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78229816" y3="2.83018187" z3="9.23321178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9068518" y3="1.3551855" z3="7.89801539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05824551" y3="0.97867845" z3="6.86906505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07496844" y3="0.49616458" z3="8.57353417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47492537" y3="1.85907141" z3="8.0520627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08372411" y3="2.86470279" z3="7.46023565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98686656" y3="1.55370933" z3="9.01448776">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6066,-1.6294,3.3501;-1.6905,-2.1701,2.3885;-2.6079,-1.5529,3.8094;-.9801,-2.2405,4.0251;-.9933,-.245,3.1472;-1.5913,.3073,2.3959;.021,-.3509,2.7125;-.9044,.6164,4.4135;-.343,1.5349,4.1546;-.2975,.0929,5.1779;-2.2599,1.0151,5.0232;-2.9838,1.2136,4.2115;-2.1467,1.9513,5.6002;-2.9043,-.0151,5.9599;-2.8138,-1.1384,8.2246;-3.806,-1.5004,7.8984;-2.9376,-.7412,9.2565;-1.8547,-2.3396,8.2984;-2.235,-3.0752,9.0387;-.8746,-1.9914,8.6808;-1.6666,-3.0316,6.9496;-1.2117,-2.3085,6.2502;-2.6607,-3.2548,6.5234;-.8253,-4.3096,6.9819;-.8301,-4.7621,5.9719;-1.3024,-5.0519,7.6523;.6245,-4.0974,7.4188;1.117,-3.3396,6.7822;.6869,-3.7417,8.4623;1.2103,-5.0322,7.3482;-3.8852,-.6795,5.5512;-2.4004,-.0473,7.2782;-1.4342,.4415,7.4628;-7.3609,2.0413,7.9779;-7.5162,1.7061,6.9361;-8.0725,2.8669,8.1787;-7.6303,1.1953,8.6341;-5.9119,2.4708,8.1935;-5.6666,3.3257,7.5367;-5.7823,2.8302,9.2332;-4.9069,1.3552,7.898;-5.0582,.9787,6.8691;-5.075,.4962,8.5735;-3.4749,1.8591,8.0521;-3.0837,2.8647,7.4602;-2.9869,1.5537,9.0145;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722148465493</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">0.003925558811 0.000550715817 0.030746411588 0.008508564242</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="132">-0.007506581 -0.000758548 0.000063908 0.000193139 0.000274720 0.000523866 0.000677268 0.000958863 0.001373451 0.001740384 0.002003976 0.002782679 0.002835865 0.003440676 0.004247186 0.005501211 0.005785300 0.007006971 0.007626922 0.008586028 0.009801846 0.011201122 0.013165313 0.015182918 0.015777232 0.019577691 0.022387028 0.024897381 0.026088638 0.031871324 0.033003550 0.033325116 0.034088045 0.036031125 0.037168855 0.043424169 0.045000298 0.045058653 0.047174071 0.049579300 0.050209284 0.051109293 0.052254405 0.053110208 0.053743479 0.054070150 0.056945276 0.057657058 0.065828520 0.068977668 0.070233201 0.071402817 0.072549579 0.074089357 0.076657912 0.077966723 0.078574538 0.081154267 0.082891655 0.087501697 0.091616221 0.096714568 0.099104337 0.107648955 0.108404574 0.110731430 0.113437955 0.114915679 0.116907615 0.131519461 0.133959620 0.137242087 0.137981289 0.145248631 0.146199783 0.148661054 0.161505659 0.168882747 0.170317943 0.171214495 0.174991085 0.180003739 0.192734121 0.204535262 0.210754261 0.213600809 0.218889341 0.235790317 0.253385806 0.254525957 0.304681703 0.316736229 0.347905540 0.375740752 0.414204770 0.450098606 0.502347812 0.536857221 0.565789925 0.597074616 0.627916889 0.637217417 0.675159189 0.734758257 0.742507042 0.746412310 0.753584120 0.765806640 0.770177955 0.782306119 0.785039923 0.785762046 0.791017763 0.803054206 0.805477942 0.814890223 0.817252222 0.835646842 0.849825067 0.857261149 0.860315806 0.870252221 0.883460311 0.890052343 0.897842873 0.902808038 0.911603506 0.920119711 0.924985896 0.976505206 1.383475632 1.451626767</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62969821" y3="-1.62890156" z3="3.34286445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71743405" y3="-2.16485108" z3="2.37932136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63044543" y3="-1.5440094" z3="3.80109594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01080629" y3="-2.24897399" z3="4.01638351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00255175" y3="-0.24985518" z3="3.14614951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59544573" y3="0.31203695" z3="2.39798246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.0102341" y3="-0.36405003" z3="2.71022842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90334532" y3="0.60504509" z3="4.41609725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33319316" y3="1.51909728" z3="4.16050902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30049587" y3="0.07206755" z3="5.1771668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25372501" y3="1.01486373" z3="5.03006008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97715918" y3="1.22400885" z3="4.22067326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1301121" y3="1.94733062" z3="5.61098163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90499533" y3="-0.01389427" z3="5.96329474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81954167" y3="-1.14492913" z3="8.22406071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80836739" y3="-1.50921104" z3="7.89089151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95087546" y3="-0.75162557" z3="9.25629617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85637623" y3="-2.34234533" z3="8.29928605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2381464" y3="-3.08253321" z3="9.03446066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87986064" y3="-1.99180077" z3="8.68894796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6572836" y3="-3.0278402" z3="6.94835403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19980844" y3="-2.30026922" z3="6.25489407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64828215" y3="-3.25224832" z3="6.51481196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81239452" y3="-4.30343378" z3="6.98061855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.81107771" y3="-4.75304809" z3="5.96928736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29072622" y3="-5.04899783" z3="7.64667579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63451894" y3="-4.08809191" z3="7.42519571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12889204" y3="-3.32872251" z3="6.79145787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69060373" y3="-3.73275865" z3="8.46915422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22237776" y3="-5.02169184" z3="7.35706872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88722285" y3="-0.6739766" z3="5.55127449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40371442" y3="-0.05010022" z3="7.28292764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43583547" y3="0.4339187" z3="7.46932498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36111596" y3="2.04514693" z3="7.9681381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51964887" y3="1.71034273" z3="6.92708792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06485423" y3="2.87068881" z3="8.17339278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63017908" y3="1.1987738" z3="8.6312727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91158733" y3="2.47371588" z3="8.18697578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66310681" y3="3.33163003" z3="7.53961915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78561288" y3="2.83050289" z3="9.22899399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90527864" y3="1.35730754" z3="7.89383384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05006469" y3="0.98624048" z3="6.86225479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0809441" y3="0.49646784" z3="8.56295176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47256908" y3="1.85421222" z3="8.05913565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07501649" y3="2.8613737" z3="7.47321689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99169663" y3="1.54384434" z3="9.02321803">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6297,-1.6289,3.3429;-1.7174,-2.1649,2.3793;-2.6304,-1.544,3.8011;-1.0108,-2.249,4.0164;-1.0026,-.2499,3.1461;-1.5954,.312,2.398;.0102,-.3641,2.7102;-.9033,.605,4.4161;-.3332,1.5191,4.1605;-.3005,.0721,5.1772;-2.2537,1.0149,5.0301;-2.9772,1.224,4.2207;-2.1301,1.9473,5.611;-2.905,-.0139,5.9633;-2.8195,-1.1449,8.2241;-3.8084,-1.5092,7.8909;-2.9509,-.7516,9.2563;-1.8564,-2.3423,8.2993;-2.2381,-3.0825,9.0345;-.8799,-1.9918,8.6889;-1.6573,-3.0278,6.9484;-1.1998,-2.3003,6.2549;-2.6483,-3.2522,6.5148;-.8124,-4.3034,6.9806;-.8111,-4.753,5.9693;-1.2907,-5.049,7.6467;.6345,-4.0881,7.4252;1.1289,-3.3287,6.7915;.6906,-3.7328,8.4692;1.2224,-5.0217,7.3571;-3.8872,-.674,5.5513;-2.4037,-.0501,7.2829;-1.4358,.4339,7.4693;-7.3611,2.0451,7.9681;-7.5196,1.7103,6.9271;-8.0649,2.8707,8.1734;-7.6302,1.1988,8.6313;-5.9116,2.4737,8.187;-5.6631,3.3316,7.5396;-5.7856,2.8305,9.229;-4.9053,1.3573,7.8938;-5.0501,.9862,6.8623;-5.0809,.4965,8.563;-3.4726,1.8542,8.0591;-3.075,2.8614,7.4732;-2.9917,1.5438,9.0232;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722151203101</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">0.004231158634 0.000562398327 0.029599667846 0.008517661099</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="132">-0.007506539 -0.000783348 0.000063581 0.000192946 0.000280786 0.000522229 0.000677257 0.000961415 0.001434259 0.001842941 0.002024125 0.002790630 0.002921541 0.003440636 0.004292213 0.005534616 0.005799337 0.007035590 0.007643662 0.008586988 0.009804234 0.011201367 0.013165615 0.015183119 0.015786672 0.019578020 0.022441120 0.024908412 0.026088696 0.031871507 0.033007118 0.033557424 0.034095090 0.036052961 0.037172895 0.043444529 0.045000428 0.045079901 0.047188050 0.049579334 0.050209243 0.051109800 0.052254980 0.053110865 0.053768085 0.054146413 0.056944300 0.057657422 0.065835252 0.068979793 0.070234507 0.071405325 0.072549408 0.074099980 0.076670809 0.078090952 0.078577313 0.081154724 0.082891626 0.087502530 0.091618625 0.096715478 0.099106147 0.107694895 0.108407058 0.110738191 0.113438357 0.115325454 0.116989896 0.131526902 0.133970202 0.137255628 0.137981707 0.145247405 0.146209299 0.148667445 0.161614667 0.168902240 0.170341039 0.171255578 0.175055394 0.180010465 0.192737049 0.204542809 0.210789665 0.213634698 0.218991054 0.235797678 0.253396352 0.254530134 0.304689655 0.316736594 0.347912509 0.375740462 0.414212935 0.450098558 0.502349819 0.536937779 0.565797544 0.597075354 0.627916889 0.637236299 0.675160057 0.734817187 0.742512909 0.746413300 0.753584867 0.765807775 0.770178184 0.782307456 0.785071997 0.785799930 0.791321301 0.803056889 0.805480029 0.815108708 0.818796091 0.835647011 0.849825632 0.857631065 0.860330997 0.870252501 0.883786245 0.890063599 0.897847494 0.902808301 0.911603798 0.920167385 0.924995960 0.976525269 1.383478080 1.451627634</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6523226" y3="-1.62700811" z3="3.33550826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74518211" y3="-2.15883222" z3="2.36988013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6524309" y3="-1.53321286" z3="3.79400614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04040596" y3="-2.25567751" z3="4.0076857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01067763" y3="-0.25380136" z3="3.14350819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59815314" y3="0.31690847" z3="2.39772073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.0007065" y3="-0.37671492" z3="2.70658172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90199728" y3="0.59567553" z3="4.41636312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32446012" y3="1.50572009" z3="4.16298623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30237263" y3="0.05514356" z3="5.17457157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24777797" y3="1.0143242" z3="5.03420264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97094073" y3="1.23185503" z3="4.22695383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11638331" y3="1.94367722" z3="5.61783836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90428114" y3="-0.01301088" z3="5.96508132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95801379" y3="-0.7584606" z3="9.25592405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85749728" y3="-2.34537357" z3="8.29842802">
                           <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="-0.883868" y3="-1.99389607" z3="8.69470265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64860537" y3="-3.02609023" z3="6.94646574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18928994" y3="-2.29504142" z3="6.25774174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</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">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79004724" y3="-4.74500968" z3="5.96745536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27894594" y3="-5.04840124" z3="7.64042715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64373573" y3="-4.08004373" z3="7.4344183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.23572035" y3="-5.01112211" z3="7.36730319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8882086" y3="-0.66933374" z3="5.55102089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40543883" y3="-0.05239083" z3="7.28517473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43672826" y3="0.42983629" z3="7.47387339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35856956" y3="2.0539858" z3="7.96044137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50508452" y3="1.72834106" z3="6.91482842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06726928" y3="2.88157547" z3="8.161024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6399604" y3="1.20507048" z3="8.60691375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90951715" y3="2.47194026" z3="8.19334843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65254718" y3="3.32984052" z3="7.54675208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78916067" y3="2.82293945" z3="9.23706531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90766364" y3="1.35318086" z3="7.89889459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05565936" y3="0.98314443" z3="6.86753677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08340623" y3="0.49126034" z3="8.56917289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4736113" y3="1.85055421" z3="8.06251473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07656954" y3="2.85879039" z3="7.47686443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9910979" y3="1.53911452" z3="9.02685201">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6523,-1.627,3.3355;-1.7452,-2.1588,2.3699;-2.6524,-1.5332,3.794;-1.0404,-2.2557,4.0077;-1.0107,-.2538,3.1435;-1.5982,.3169,2.3977;.0007,-.3767,2.7066;-.902,.5957,4.4164;-.3245,1.5057,4.163;-.3024,.0551,5.1746;-2.2478,1.0143,5.0342;-2.9709,1.2319,4.227;-2.1164,1.9437,5.6178;-2.9043,-.013,5.9651;-2.823,-1.1494,8.2229;-3.8107,-1.5139,7.8857;-2.958,-.7585,9.2559;-1.8575,-2.3454,8.2984;-2.2415,-3.0891,9.0288;-.8839,-1.9939,8.6947;-1.6486,-3.0261,6.9465;-1.1893,-2.295,6.2577;-2.6363,-3.2526,6.5064;-.7994,-4.2989,6.98;-.79,-4.745,5.9675;-1.2789,-5.0484,7.6404;.6437,-4.08,7.4344;1.139,-3.3169,6.8066;.6919,-3.7282,8.4796;1.2357,-5.0111,7.3673;-3.8882,-.6693,5.551;-2.4054,-.0524,7.2852;-1.4367,.4298,7.4739;-7.3586,2.054,7.9604;-7.5051,1.7283,6.9148;-8.0673,2.8816,8.161;-7.64,1.2051,8.6069;-5.9095,2.4719,8.1933;-5.6525,3.3298,7.5468;-5.7892,2.8229,9.2371;-4.9077,1.3532,7.8989;-5.0557,.9831,6.8675;-5.0834,.4913,8.5692;-3.4736,1.8506,8.0625;-3.0766,2.8588,7.4769;-2.9911,1.5391,9.0269;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722153776679</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">0.003746501586 0.000532636679 0.028628213672 0.008517363492</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="132">-0.007506518 -0.000583532 0.000064692 0.000192250 0.000284510 0.000523715 0.000678916 0.000961029 0.001455678 0.001906510 0.002079676 0.002788895 0.002965653 0.003444588 0.004315530 0.005579785 0.005834958 0.007064342 0.007652884 0.008586771 0.009804851 0.011205963 0.013166208 0.015183980 0.015787983 0.019578736 0.022478949 0.024925148 0.026088981 0.031872321 0.033009591 0.033664288 0.034103637 0.036093628 0.037187882 0.043476711 0.045000422 0.045098388 0.047195952 0.049579187 0.050209578 0.051109827 0.052255098 0.053111523 0.053778518 0.054215845 0.056943158 0.057658736 0.065838580 0.068982327 0.070235063 0.071406793 0.072549203 0.074121554 0.076687419 0.078217993 0.078582751 0.081155964 0.082891663 0.087506303 0.091618648 0.096715843 0.099106216 0.107710822 0.108407187 0.110743952 0.113439093 0.115613984 0.117086524 0.131535535 0.133988564 0.137293562 0.137982801 0.145248117 0.146211252 0.148674221 0.161699536 0.168916474 0.170361235 0.171316204 0.175111123 0.180025731 0.192738206 0.204641106 0.210925664 0.213680901 0.219105772 0.235819836 0.253405500 0.254535934 0.304727478 0.316737428 0.347928159 0.375753377 0.414213211 0.450098624 0.502351098 0.537051063 0.565797463 0.597075301 0.627917048 0.637321573 0.675160661 0.734830798 0.742513332 0.746413177 0.753586057 0.765807606 0.770181068 0.782307712 0.785093077 0.785803453 0.791463907 0.803057612 0.805480026 0.815193539 0.820199615 0.835647667 0.849826336 0.858142818 0.860331761 0.870257421 0.884107176 0.890077127 0.897854616 0.902808052 0.911612089 0.920175327 0.925001810 0.976531337 1.383562473 1.451726458</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67512617" y3="-1.62419988" z3="3.32884171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77381032" y3="-2.15210825" z3="2.36150526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67372565" y3="-1.52319301" z3="3.78945747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06755609" y3="-2.25995674" z3="3.99856964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02238039" y3="-0.25592515" z3="3.13996432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60667773" y3="0.32222823" z3="2.39727647">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0129233" y3="-0.38561579" z3="2.70034465">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90363174" y3="0.58821354" z3="4.4155267">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32050621" y3="1.49492126" z3="4.16325404">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30513162" y3="0.04092771" z3="5.16982995">
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                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24424108" y3="1.01471172" z3="5.03990065">
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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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85799151" y3="-2.34955592" z3="8.29872492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6371368" y3="-3.02311741" z3="6.94537948">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78580679" y3="-4.29454105" z3="6.97975396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7680591" y3="-4.73656564" z3="5.9653556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26908612" y3="-5.04754248" z3="7.6333365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="0.69345922" y3="-3.72783683" z3="8.4932745">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.24816093" y3="-5.00447534" z3="7.37848182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89061271" y3="-0.6646874" z3="5.55150143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40769956" y3="-0.05655509" z3="7.28869446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43813717" y3="0.42303694" z3="7.47919454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35770481" y3="2.05935914" z3="7.94869601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5046548" y3="1.7338768" z3="6.90293555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05924328" y3="2.88860091" z3="8.15081068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64132134" y3="1.21001681" z3="8.60058571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90790331" y3="2.47589965" z3="8.18805804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6463364" y3="3.33553596" z3="7.54684933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.790814" y3="2.82491353" z3="9.23349638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90643583" y3="1.35485929" z3="7.89725514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04878556" y3="0.98673817" z3="6.86392183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08922123" y3="0.49257812" z3="8.56308978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4720219" y3="1.8443323" z3="8.07060548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06725726" y3="2.8530044" z3="7.49326798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99801574" y3="1.5267231" z3="9.03535548">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6751,-1.6242,3.3288;-1.7738,-2.1521,2.3615;-2.6737,-1.5232,3.7895;-1.0676,-2.26,3.9986;-1.0224,-.2559,3.14;-1.6067,.3222,2.3973;-.0129,-.3856,2.7003;-.9036,.5882,4.4155;-.3205,1.4949,4.1633;-.3051,.0409,5.1698;-2.2442,1.0147,5.0399;-2.9684,1.2417,4.2359;-2.1031,1.9405,5.6272;-2.9054,-.0122,5.9681;-2.8269,-1.1568,8.2217;-3.8117,-1.5232,7.8787;-2.9681,-.7691,9.255;-1.858,-2.3496,8.2987;-2.2443,-3.0981,9.0227;-.8887,-1.9967,8.7036;-1.6371,-3.0231,6.9454;-1.1739,-2.2881,6.2638;-2.6208,-3.2494,6.4966;-.7858,-4.2945,6.9798;-.7681,-4.7366,5.9654;-1.2691,-5.0475,7.6333;.6536,-4.0749,7.446;1.1519,-3.3078,6.8254;.6935,-3.7278,8.4933;1.2482,-5.0045,7.3785;-3.8906,-.6647,5.5515;-2.4077,-.0566,7.2887;-1.4381,.423,7.4792;-7.3577,2.0594,7.9487;-7.5047,1.7339,6.9029;-8.0592,2.8886,8.1508;-7.6413,1.21,8.6006;-5.9079,2.4759,8.1881;-5.6463,3.3355,7.5468;-5.7908,2.8249,9.2335;-4.9064,1.3549,7.8973;-5.0488,.9867,6.8639;-5.0892,.4926,8.5631;-3.472,1.8443,8.0706;-3.0673,2.853,7.4933;-2.998,1.5267,9.0354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157317076</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">0.002401415493 0.000416302241 0.029994734583 0.008493137475</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="132">-0.007508363 -0.000306379 0.000072345 0.000196490 0.000283276 0.000523803 0.000679969 0.000960917 0.001467944 0.001919202 0.002095965 0.002789169 0.002994941 0.003448769 0.004311482 0.005597493 0.005864235 0.007076846 0.007655186 0.008587821 0.009806041 0.011214639 0.013167324 0.015184734 0.015787881 0.019578967 0.022491938 0.024935664 0.026090091 0.031876447 0.033010245 0.033685297 0.034107411 0.036120453 0.037205031 0.043495223 0.045000490 0.045101456 0.047198077 0.049579011 0.050209464 0.051110279 0.052255195 0.053111726 0.053783884 0.054259251 0.056941453 0.057659801 0.065841609 0.068984460 0.070235333 0.071407514 0.072549321 0.074132009 0.076695167 0.078263324 0.078589140 0.081156184 0.082892118 0.087509326 0.091618540 0.096715830 0.099106270 0.107715465 0.108407601 0.110746583 0.113440247 0.115748403 0.117157564 0.131542764 0.134007681 0.137347706 0.137983303 0.145249950 0.146212464 0.148677952 0.161731071 0.168926222 0.170370701 0.171349945 0.175126641 0.180029800 0.192737757 0.204790793 0.211044870 0.213687169 0.219233190 0.235828179 0.253417967 0.254555860 0.304756563 0.316737270 0.347927662 0.375783255 0.414215660 0.450102916 0.502358186 0.537156965 0.565798846 0.597075304 0.627917222 0.637407098 0.675162799 0.734833293 0.742513579 0.746414869 0.753586186 0.765807920 0.770181370 0.782310038 0.785095019 0.785806601 0.791514378 0.803057839 0.805480490 0.815213765 0.820880190 0.835647517 0.849830728 0.858521599 0.860333311 0.870260759 0.884412920 0.890104563 0.897855804 0.902808080 0.911616254 0.920176324 0.925001857 0.976530964 1.383733394 1.451880094</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69557893" y3="-1.62079942" z3="3.32171816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.79388284" y3="-2.14741125" z3="2.35438295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69438577" y3="-1.5139545" z3="3.77903695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.09509375" y3="-2.26051849" z3="3.99327844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03374029" y3="-0.25660504" z3="3.13546527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61530836" y3="0.32758187" z3="2.3954676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02607244" y3="-0.39197499" z3="2.69375371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90659269" y3="0.5831557" z3="4.41298548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.31822688" y3="1.48689816" z3="4.16208646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30998792" y3="0.02957045" z3="5.16417086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24268069" y3="1.01597877" z3="5.04195642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.96727621" y3="1.25029203" z3="4.24072356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.09490599" y3="1.93852631" z3="5.63220039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90655702" y3="-0.01083375" z3="5.96786121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82940407" y3="-1.16152071" z3="8.21785556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81159343" y3="-1.52996769" z3="7.86946441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97668088" y3="-0.77665888" z3="9.25139152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85681728" y3="-2.35131212" z3="8.2968885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24598914" y3="-3.1041224" z3="9.01507715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89146502" y3="-1.99697814" z3="8.71032598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62314952" y3="-3.01874926" z3="6.9422252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15250081" y3="-2.28083932" z3="6.26851137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60268765" y3="-3.24237" z3="6.4828696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77316191" y3="-4.29102318" z3="6.97917106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74289739" y3="-4.72677538" z3="5.96248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26508324" y3="-5.0476659" z3="7.62191889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66013342" y3="-4.07560759" z3="7.46504371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16759839" y3="-3.30567972" z3="6.8554386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68650514" y3="-3.73439847" z3="8.51454709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2540799" y3="-5.00565657" z3="7.40017572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89365958" y3="-0.65987693" z3="5.55019314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40909278" y3="-0.05873291" z3="7.28827468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4384092" y3="0.41814029" z3="7.47961355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35479928" y3="2.06534821" z3="7.94384687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49621509" y3="1.74568125" z3="6.89546421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.058449" y3="2.89616014" z3="8.14371038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64571098" y3="1.21390151" z3="8.58550179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90508293" y3="2.47490851" z3="8.19122814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63750493" y3="3.33570014" z3="7.55351677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79132076" y3="2.81925522" z3="9.23805351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90676285" y3="1.35199282" z3="7.89964694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04999531" y3="0.98640545" z3="6.86611619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09113633" y3="0.48862133" z3="8.56526445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4709259" y3="1.84060086" z3="8.07374054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06679535" y3="2.85143566" z3="7.49702332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99470528" y3="1.52033411" z3="9.03822194">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6956,-1.6208,3.3217;-1.7939,-2.1474,2.3544;-2.6944,-1.514,3.779;-1.0951,-2.2605,3.9933;-1.0337,-.2566,3.1355;-1.6153,.3276,2.3955;-.0261,-.392,2.6938;-.9066,.5832,4.413;-.3182,1.4869,4.1621;-.31,.0296,5.1642;-2.2427,1.016,5.042;-2.9673,1.2503,4.2407;-2.0949,1.9385,5.6322;-2.9066,-.0108,5.9679;-2.8294,-1.1615,8.2179;-3.8116,-1.53,7.8695;-2.9767,-.7767,9.2514;-1.8568,-2.3513,8.2969;-2.246,-3.1041,9.0151;-.8915,-1.997,8.7103;-1.6231,-3.0187,6.9422;-1.1525,-2.2808,6.2685;-2.6027,-3.2424,6.4829;-.7732,-4.291,6.9792;-.7429,-4.7268,5.9625;-1.2651,-5.0477,7.6219;.6601,-4.0756,7.465;1.1676,-3.3057,6.8554;.6865,-3.7344,8.5145;1.2541,-5.0057,7.4002;-3.8937,-.6599,5.5502;-2.4091,-.0587,7.2883;-1.4384,.4181,7.4796;-7.3548,2.0653,7.9438;-7.4962,1.7457,6.8955;-8.0584,2.8962,8.1437;-7.6457,1.2139,8.5855;-5.9051,2.4749,8.1912;-5.6375,3.3357,7.5535;-5.7913,2.8193,9.2381;-4.9068,1.352,7.8996;-5.05,.9864,6.8661;-5.0911,.4886,8.5653;-3.4709,1.8406,8.0737;-3.0668,2.8514,7.497;-2.9947,1.5203,9.0382;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157184460</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">0.001627138264 0.000309860130 0.039286494164 0.008484858301</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="132">-0.007509573 -0.000157067 0.000084104 0.000195690 0.000283225 0.000531300 0.000680046 0.000965892 0.001480937 0.001919216 0.002097244 0.002787874 0.003005172 0.003455618 0.004324971 0.005607004 0.005885827 0.007079960 0.007654731 0.008590063 0.009807203 0.011221316 0.013168843 0.015185449 0.015787699 0.019580085 0.022497704 0.024943251 0.026091978 0.031881104 0.033010509 0.033684022 0.034108670 0.036138060 0.037219617 0.043501383 0.045001205 0.045101488 0.047197989 0.049579084 0.050209483 0.051110915 0.052256497 0.053111527 0.053787295 0.054283734 0.056940176 0.057666570 0.065852849 0.068987484 0.070235277 0.071408159 0.072549784 0.074137922 0.076695721 0.078263854 0.078596322 0.081158714 0.082897488 0.087513952 0.091618409 0.096715819 0.099106265 0.107715965 0.108408090 0.110747673 0.113440460 0.115784587 0.117190100 0.131546698 0.134021140 0.137385508 0.137985880 0.145250582 0.146217176 0.148678456 0.161732361 0.168934714 0.170370120 0.171364075 0.175131357 0.180037218 0.192739538 0.204856107 0.211095416 0.213686363 0.219288987 0.235837632 0.253475118 0.254555799 0.304772132 0.316738157 0.347928042 0.375794651 0.414235792 0.450117507 0.502369643 0.537258532 0.565814554 0.597075322 0.627917992 0.637441172 0.675162751 0.734833399 0.742517239 0.746417640 0.753586396 0.765807822 0.770182424 0.782325023 0.785095259 0.785808033 0.791531127 0.803058853 0.805480488 0.815218055 0.821093388 0.835652299 0.849831048 0.858673185 0.860335647 0.870262568 0.884532080 0.890108111 0.897856148 0.902807980 0.911618286 0.920176334 0.925003120 0.976530740 1.383972790 1.452007811</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.70058934" y3="-1.6181284" z3="3.31818122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.80696251" y3="-2.14322878" z3="2.34942203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69660641" y3="-1.51239531" z3="3.78425242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.09319186" y3="-2.25853752" z3="3.9841045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04168736" y3="-0.25308382" z3="3.12934472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62673809" y3="0.32992583" z3="2.39120568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0353268" y3="-0.38654661" z3="2.68406047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91205937" y3="0.58693151" z3="4.40631984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32606696" y3="1.49133763" z3="4.15308779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31237225" y3="0.03500163" z3="5.15598712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24674292" y3="1.01801009" z3="5.03945889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97360192" y3="1.25192606" z3="4.24035725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.09779134" y3="1.94037455" z3="5.62944187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90751068" y3="-0.00947867" z3="5.96688161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82452134" y3="-1.16064123" z3="8.2161489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80643317" y3="-1.53082711" z3="7.8689272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97126385" y3="-0.7759184" z3="9.24987778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84977446" y3="-2.34864853" z3="8.29414417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24036962" y3="-3.10468153" z3="9.00812893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88663186" y3="-1.9941862" z3="8.71265329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60922925" y3="-3.01101217" z3="6.93803771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12568163" y3="-2.27407356" z3="6.27215924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58610459" y3="-3.22406684" z3="6.46810109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7709548" y3="-4.29074778" z3="6.97733486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72882383" y3="-4.71814762" z3="5.95739899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27970678" y3="-5.04834733" z3="7.60600319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65629616" y3="-4.09228876" z3="7.48800466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17956565" y3="-3.3201282" z3="6.8947251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66869711" y3="-3.7626199" z3="8.54157934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.24382339" y3="-5.02627343" z3="7.42283321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89430207" y3="-0.65973296" z3="5.55087825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40764359" y3="-0.05720539" z3="7.28615484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43758217" y3="0.42184001" z3="7.4759983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35490803" y3="2.06314459" z3="7.94290681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49642548" y3="1.74418995" z3="6.89458328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05661465" y3="2.89300082" z3="8.14488103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64507436" y3="1.21099195" z3="8.58626162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9053749" y3="2.47386933" z3="8.19168178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63817659" y3="3.33564649" z3="7.55500644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79227887" y3="2.81769993" z3="9.2390471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90594218" y3="1.35218245" z3="7.8996389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04902076" y3="0.98619931" z3="6.86588856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0897459" y3="0.48831487" z3="8.56363586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47066335" y3="1.84057166" z3="8.07444626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0653332" y3="2.85123403" z3="7.50051913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99652204" y3="1.51900958" z3="9.038197">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.7006,-1.6181,3.3182;-1.807,-2.1432,2.3494;-2.6966,-1.5124,3.7843;-1.0932,-2.2585,3.9841;-1.0417,-.2531,3.1293;-1.6267,.3299,2.3912;-.0353,-.3865,2.6841;-.9121,.5869,4.4063;-.3261,1.4913,4.1531;-.3124,.035,5.156;-2.2467,1.018,5.0395;-2.9736,1.2519,4.2404;-2.0978,1.9404,5.6294;-2.9075,-.0095,5.9669;-2.8245,-1.1606,8.2161;-3.8064,-1.5308,7.8689;-2.9713,-.7759,9.2499;-1.8498,-2.3486,8.2941;-2.2404,-3.1047,9.0081;-.8866,-1.9942,8.7127;-1.6092,-3.011,6.938;-1.1257,-2.2741,6.2722;-2.5861,-3.2241,6.4681;-.771,-4.2907,6.9773;-.7288,-4.7181,5.9574;-1.2797,-5.0483,7.606;.6563,-4.0923,7.488;1.1796,-3.3201,6.8947;.6687,-3.7626,8.5416;1.2438,-5.0263,7.4228;-3.8943,-.6597,5.5509;-2.4076,-.0572,7.2862;-1.4376,.4218,7.476;-7.3549,2.0631,7.9429;-7.4964,1.7442,6.8946;-8.0566,2.893,8.1449;-7.6451,1.211,8.5863;-5.9054,2.4739,8.1917;-5.6382,3.3356,7.555;-5.7923,2.8177,9.239;-4.9059,1.3522,7.8996;-5.049,.9862,6.8659;-5.0897,.4883,8.5636;-3.4707,1.8406,8.0744;-3.0653,2.8512,7.5005;-2.9965,1.519,9.0382;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157787724</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">0.001287551225 0.000273897712 0.025484251595 0.008525846354</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="132">-0.007475715 -0.000180684 0.000003322 0.000236496 0.000281077 0.000505931 0.000677643 0.000964750 0.001504848 0.001903120 0.002097743 0.002779127 0.003062621 0.003481229 0.004453819 0.005607968 0.005888263 0.007036675 0.007637683 0.008589413 0.009809651 0.011177078 0.013162193 0.015190507 0.015745661 0.019582215 0.022481887 0.024936648 0.026096029 0.031884214 0.033010439 0.033686363 0.034110736 0.036141329 0.037232311 0.043502546 0.045003625 0.045101115 0.047198970 0.049579019 0.050210261 0.051110889 0.052254686 0.053111249 0.053787259 0.054306071 0.056943640 0.057661525 0.065773275 0.068989677 0.070236534 0.071404246 0.072553973 0.074137696 0.076696058 0.078260239 0.078598917 0.081161979 0.082896287 0.087514846 0.091618854 0.096715911 0.099106138 0.107717848 0.108408618 0.110750109 0.113440252 0.115794748 0.117206892 0.131548667 0.134030285 0.137423113 0.137985898 0.145231182 0.146179823 0.148677070 0.161716358 0.168952116 0.170376995 0.171352684 0.175128644 0.180059020 0.192735881 0.204890442 0.211097878 0.213690469 0.219327596 0.235842591 0.253559093 0.254549695 0.304795431 0.316739003 0.347980786 0.375791165 0.414253432 0.450174200 0.502403285 0.537280174 0.565842807 0.597084895 0.627928086 0.637428373 0.675163510 0.734802547 0.742514774 0.746423582 0.753588922 0.765808079 0.770182423 0.782409149 0.785101832 0.785806224 0.791533502 0.803070683 0.805480489 0.815218109 0.821073377 0.835662429 0.849831526 0.858684925 0.860337455 0.870263270 0.884497849 0.890106403 0.897861290 0.902807086 0.911609864 0.920127617 0.925002282 0.976505304 1.384049851 1.452106878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69163019" y3="-1.61746953" z3="3.32026813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78466554" y3="-2.15078254" z3="2.35701283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69064178" y3="-1.51782703" z3="3.77706284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08527023" y3="-2.24674264" z3="3.99539627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04328463" y3="-0.24822035" z3="3.12496502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.63380625" y3="0.32766847" z3="2.38573061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03677375" y3="-0.37626762" z3="2.67851497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91686421" y3="0.59744902" z3="4.39852704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33769307" y3="1.50516156" z3="4.14092085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31145388" y3="0.05205391" z3="5.14856206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25293397" y3="1.02153689" z3="5.03324107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98239304" y3="1.25143673" z3="4.23496456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10784607" y3="1.94509219" z3="5.622726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90745776" y3="-0.00866682" z3="5.96217106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81916752" y3="-1.15644948" z3="8.2132022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80127553" y3="-1.52738228" z3="7.86751891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96503315" y3="-0.77025164" z3="9.24640169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84509814" y3="-2.3448312" z3="8.29236474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2378462" y3="-3.1013954" z3="9.00439373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88263549" y3="-1.99230751" z3="8.71353479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60230816" y3="-3.00510173" z3="6.93603963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10730364" y3="-2.27074777" z3="6.27627315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57819449" y3="-3.20625171" z3="6.45915942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77666114" y3="-4.29337602" z3="6.97633577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72788508" y3="-4.71534503" z3="5.95458392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29930736" y3="-5.04958004" z3="7.59502001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64700752" y3="-4.11163241" z3="7.50339098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18443732" y3="-3.34128912" z3="6.92020935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65069134" y3="-3.78744325" z3="8.55867835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22619353" y3="-5.05121725" z3="7.43947202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89377025" y3="-0.66190901" z3="5.5485971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4041629" y3="-0.05417518" z3="7.28062832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4347787" y3="0.42666768" z3="7.46809485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35530821" y3="2.05713172" z3="7.95279531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50085634" y3="1.73828437" z3="6.90466388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0595869" y3="2.88592222" z3="8.15761506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64044025" y3="1.20443165" z3="8.59605423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90583489" y3="2.4708314" z3="8.1944465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64352862" y3="3.33248862" z3="7.55640279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78924597" y3="2.81495354" z3="9.24093627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90465502" y3="1.35099235" z3="7.89895471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04937008" y3="0.98543047" z3="6.86559952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08458619" y3="0.48699334" z3="8.56451171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47017502" y3="1.84336729" z3="8.06900876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07032803" y3="2.85496909" z3="7.49130902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99024093" y3="1.52425627" z3="9.03162823">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6916,-1.6175,3.3203;-1.7847,-2.1508,2.357;-2.6906,-1.5178,3.7771;-1.0853,-2.2467,3.9954;-1.0433,-.2482,3.125;-1.6338,.3277,2.3857;-.0368,-.3763,2.6785;-.9169,.5974,4.3985;-.3377,1.5052,4.1409;-.3115,.0521,5.1486;-2.2529,1.0215,5.0332;-2.9824,1.2514,4.235;-2.1078,1.9451,5.6227;-2.9075,-.0087,5.9622;-2.8192,-1.1564,8.2132;-3.8013,-1.5274,7.8675;-2.965,-.7703,9.2464;-1.8451,-2.3448,8.2924;-2.2378,-3.1014,9.0044;-.8826,-1.9923,8.7135;-1.6023,-3.0051,6.936;-1.1073,-2.2707,6.2763;-2.5782,-3.2063,6.4592;-.7767,-4.2934,6.9763;-.7279,-4.7153,5.9546;-1.2993,-5.0496,7.595;.647,-4.1116,7.5034;1.1844,-3.3413,6.9202;.6507,-3.7874,8.5587;1.2262,-5.0512,7.4395;-3.8938,-.6619,5.5486;-2.4042,-.0542,7.2806;-1.4348,.4267,7.4681;-7.3553,2.0571,7.9528;-7.5009,1.7383,6.9047;-8.0596,2.8859,8.1576;-7.6404,1.2044,8.5961;-5.9058,2.4708,8.1944;-5.6435,3.3325,7.5564;-5.7892,2.815,9.2409;-4.9047,1.351,7.899;-5.0494,.9854,6.8656;-5.0846,.487,8.5645;-3.4702,1.8434,8.069;-3.0703,2.855,7.4913;-2.9902,1.5243,9.0316;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722160402235</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">0.001166656362 0.000294822174 0.029115995659 0.008511350113</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="132">-0.007246338 -0.000533632 -0.000081703 0.000063936 0.000243580 0.000505481 0.000650960 0.000972033 0.001443765 0.001874918 0.002050632 0.002896098 0.003105819 0.003500643 0.004608139 0.005632604 0.005930481 0.007047361 0.007647661 0.008607028 0.009810264 0.011189824 0.013170957 0.015189066 0.015736184 0.019576284 0.022478202 0.024939894 0.026096760 0.031890649 0.033008628 0.033699601 0.034112050 0.036142084 0.037235201 0.043493498 0.045006018 0.045096972 0.047191170 0.049579529 0.050214356 0.051110864 0.052251651 0.053111986 0.053783062 0.054316015 0.056934399 0.057658521 0.065807341 0.068991012 0.070235964 0.071404895 0.072577421 0.074127490 0.076693488 0.078218462 0.078642184 0.081168717 0.082911327 0.087515807 0.091621938 0.096715991 0.099105991 0.107728456 0.108408948 0.110751385 0.113436101 0.115801544 0.117230358 0.131549922 0.134035480 0.137436709 0.137985286 0.145226300 0.146146876 0.148678699 0.161754726 0.168988466 0.170407622 0.171355655 0.175113206 0.180069239 0.192739335 0.204961229 0.211106175 0.213714746 0.219325724 0.235860719 0.253478585 0.254544296 0.304763698 0.316737857 0.348102123 0.375692181 0.414285101 0.450271285 0.502455555 0.537337954 0.565904802 0.597103130 0.627942317 0.637375662 0.675165038 0.734865575 0.742520152 0.746439572 0.753586892 0.765809368 0.770182169 0.782528045 0.785043153 0.785763047 0.791567459 0.803079831 0.805480362 0.815215606 0.821092317 0.835674849 0.849824056 0.858696454 0.860304538 0.870258851 0.884635983 0.890113394 0.897861987 0.902807728 0.911607321 0.920109961 0.924988110 0.976522750 1.384103413 1.452168804</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68008966" y3="-1.61395293" z3="3.32821352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78139577" y3="-2.15106658" z3="2.3642383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67701627" y3="-1.52248825" z3="3.79752749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05669867" y3="-2.23604569" z3="3.99797315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04872918" y3="-0.23790507" z3="3.12398456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.64928498" y3="0.32737585" z3="2.38424016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04229977" y3="-0.35570544" z3="2.67443769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92876642" y3="0.61522737" z3="4.39318537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.36221853" y3="1.5291994" z3="4.12953542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31446095" y3="0.0811699" z3="5.14415653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26817623" y3="1.02543585" z3="5.02911265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00032924" y3="1.24662118" z3="4.23137632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13209736" y3="1.95085211" z3="5.61737154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91268702" y3="-0.00971545" z3="5.95979017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8146879" y3="-1.15800404" z3="8.20981412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79709996" y3="-1.53016491" z3="7.8659523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95950469" y3="-0.77068146" z3="9.24291967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83961274" y3="-2.34536599" z3="8.28973587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23122568" y3="-3.10016659" z3="9.00428628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87664993" y3="-1.99148043" z3="8.70875536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59806357" y3="-3.00946642" z3="6.93487396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09872347" y3="-2.27909651" z3="6.27378599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57412148" y3="-3.20744575" z3="6.45719787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77889412" y3="-4.30157429" z3="6.98005832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72786603" y3="-4.72524154" z3="5.95924594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30799809" y3="-5.05416332" z3="7.5975177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64295379" y3="-4.12688757" z3="7.51330518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18733657" y3="-3.36051221" z3="6.93172047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64340057" y3="-3.80136419" z3="8.56802028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21720995" y3="-5.06961957" z3="7.45360809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89888977" y3="-0.66537875" z3="5.55031251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40311357" y3="-0.05617596" z3="7.2754586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43379482" y3="0.42659131" z3="7.45967259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35073748" y3="2.06002701" z3="7.94693891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49180077" y3="1.73890121" z3="6.89895936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05361829" y3="2.88975946" z3="8.14791659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63969562" y3="1.20917033" z3="8.59182701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90144114" y3="2.47151065" z3="8.19394142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63567465" y3="3.33269478" z3="7.5561156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78774071" y3="2.81639417" z3="9.24143333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90159433" y3="1.35009463" z3="7.90036799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04773899" y3="0.98248752" z3="6.86709236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08221284" y3="0.48657738" z3="8.56619283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46644859" y3="1.84026813" z3="8.0699247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06483725" y3="2.85181162" z3="7.49495387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9868332" y3="1.51795529" z3="9.0308403">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6801,-1.614,3.3282;-1.7814,-2.1511,2.3642;-2.677,-1.5225,3.7975;-1.0567,-2.236,3.998;-1.0487,-.2379,3.124;-1.6493,.3274,2.3842;-.0423,-.3557,2.6744;-.9288,.6152,4.3932;-.3622,1.5292,4.1295;-.3145,.0812,5.1442;-2.2682,1.0254,5.0291;-3.0003,1.2466,4.2314;-2.1321,1.9509,5.6174;-2.9127,-.0097,5.9598;-2.8147,-1.158,8.2098;-3.7971,-1.5302,7.866;-2.9595,-.7707,9.2429;-1.8396,-2.3454,8.2897;-2.2312,-3.1002,9.0043;-.8766,-1.9915,8.7088;-1.5981,-3.0095,6.9349;-1.0987,-2.2791,6.2738;-2.5741,-3.2074,6.4572;-.7789,-4.3016,6.9801;-.7279,-4.7252,5.9592;-1.308,-5.0542,7.5975;.643,-4.1269,7.5133;1.1873,-3.3605,6.9317;.6434,-3.8014,8.568;1.2172,-5.0696,7.4536;-3.8989,-.6654,5.5503;-2.4031,-.0562,7.2755;-1.4338,.4266,7.4597;-7.3507,2.06,7.9469;-7.4918,1.7389,6.899;-8.0536,2.8898,8.1479;-7.6397,1.2092,8.5918;-5.9014,2.4715,8.1939;-5.6357,3.3327,7.5561;-5.7877,2.8164,9.2414;-4.9016,1.3501,7.9004;-5.0477,.9825,6.8671;-5.0822,.4866,8.5662;-3.4664,1.8403,8.0699;-3.0648,2.8518,7.495;-2.9868,1.518,9.0308;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722152949196</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">0.001846423079 0.000396990747 0.028113604888 0.008502766419</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="132">-0.007246511 -0.000224371 -0.000067281 0.000121104 0.000241560 0.000511890 0.000688313 0.000973865 0.001447105 0.001885041 0.002053732 0.002892581 0.003158329 0.003551426 0.004858438 0.005653639 0.005930095 0.007048450 0.007648019 0.008626591 0.009809741 0.011202501 0.013171411 0.015193427 0.015736839 0.019578232 0.022477996 0.024940404 0.026098245 0.031892851 0.033008827 0.033705967 0.034114358 0.036143598 0.037241068 0.043495605 0.045013275 0.045097559 0.047191359 0.049583397 0.050217824 0.051111612 0.052251356 0.053112437 0.053783432 0.054318994 0.056935052 0.057658303 0.065822922 0.068991060 0.070241108 0.071405250 0.072588541 0.074127526 0.076693390 0.078219256 0.078657058 0.081175973 0.082919593 0.087515903 0.091625014 0.096717392 0.099106117 0.107728422 0.108408829 0.110751622 0.113436011 0.115801741 0.117238246 0.131550460 0.134037042 0.137447346 0.137985859 0.145232128 0.146148458 0.148679945 0.161759078 0.169036313 0.170467555 0.171363776 0.175119639 0.180102005 0.192740973 0.205012156 0.211108519 0.213838386 0.219343013 0.235889044 0.253486879 0.254606535 0.304782397 0.316749988 0.348402698 0.375692281 0.414387373 0.450510016 0.502547684 0.537357202 0.566027569 0.597160383 0.628001735 0.637379206 0.675193673 0.734873644 0.742520084 0.746459839 0.753586915 0.765811496 0.770184297 0.782881859 0.785061634 0.785762868 0.791582236 0.803098379 0.805480495 0.815215722 0.821092796 0.835702201 0.849824537 0.858699883 0.860325418 0.870259287 0.884737526 0.890145400 0.897865987 0.902808252 0.911609269 0.920121194 0.924988143 0.976552992 1.384161190 1.452308540</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66820211" y3="-1.61268711" z3="3.3266292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75328217" y3="-2.1537909" z3="2.36673855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6683283" y3="-1.52845875" z3="3.78422907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04877652" y3="-2.22668651" z3="4.00430011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04557348" y3="-0.23281053" z3="3.12167854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.64872369" y3="0.32786032" z3="2.38076263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03808415" y3="-0.34533023" z3="2.67315215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.93115664" y3="0.62263248" z3="4.38991989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.37005621" y3="1.5399033" z3="4.1255541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31352727" y3="0.09289555" z3="5.14137433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.27340835" y3="1.02528092" z3="5.02545404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00848593" y3="1.23899946" z3="4.22761865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14336767" y3="1.9539459" z3="5.61104054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90985193" y3="-0.01174036" z3="5.95965676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80409846" y3="-1.15110428" z3="8.21392208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78922254" y3="-1.52271869" z3="7.87732215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94161774" y3="-0.76111979" z3="9.24697456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83147428" y3="-2.34086126" z3="8.2903163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22366101" y3="-3.09546102" z3="9.00482213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86653944" y3="-1.99038518" z3="8.70771695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59474146" y3="-3.00403574" z3="6.93405636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08640486" y3="-2.27716421" z3="6.27572713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57214855" y3="-3.18989587" z3="6.45383696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78941167" y3="-4.30501935" z3="6.97780798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73897438" y3="-4.72571612" z3="5.95544023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3292153" y3="-5.05420545" z3="7.59074419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63256938" y3="-4.14718297" z3="7.51770491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18764971" y3="-3.38439238" z3="6.94087406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63196853" y3="-3.82531696" z3="8.57390112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19726749" y3="-5.09576114" z3="7.45708196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89344222" y3="-0.6742141" z3="5.5534587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39739561" y3="-0.05169695" z3="7.27440804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43090772" y3="0.43732419" z3="7.4562583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35497106" y3="2.0521575" z3="7.95541123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50248349" y3="1.72634492" z3="6.91003234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05934701" y3="2.88115279" z3="8.15651338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63745128" y3="1.20355651" z3="8.605439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90576148" y3="2.47030067" z3="8.1913002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64645903" y3="3.32839433" z3="7.54714633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78711055" y3="2.82055778" z3="9.23498981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90296558" y3="1.35083692" z3="7.90049254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04981106" y3="0.97872267" z3="6.86996534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07905647" y3="0.49061353" z3="8.571531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46952918" y3="1.84772936" z3="8.06502384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07374338" y3="2.85864303" z3="7.48446005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98465467" y3="1.53035997" z3="9.02510049">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6682,-1.6127,3.3266;-1.7533,-2.1538,2.3667;-2.6683,-1.5285,3.7842;-1.0488,-2.2267,4.0043;-1.0456,-.2328,3.1217;-1.6487,.3279,2.3808;-.0381,-.3453,2.6732;-.9312,.6226,4.3899;-.3701,1.5399,4.1256;-.3135,.0929,5.1414;-2.2734,1.0253,5.0255;-3.0085,1.239,4.2276;-2.1434,1.9539,5.611;-2.9099,-.0117,5.9597;-2.8041,-1.1511,8.2139;-3.7892,-1.5227,7.8773;-2.9416,-.7611,9.247;-1.8315,-2.3409,8.2903;-2.2237,-3.0955,9.0048;-.8665,-1.9904,8.7077;-1.5947,-3.004,6.9341;-1.0864,-2.2772,6.2757;-2.5721,-3.1899,6.4538;-.7894,-4.305,6.9778;-.739,-4.7257,5.9554;-1.3292,-5.0542,7.5907;.6326,-4.1472,7.5177;1.1876,-3.3844,6.9409;.632,-3.8253,8.5739;1.1973,-5.0958,7.4571;-3.8934,-.6742,5.5535;-2.3974,-.0517,7.2744;-1.4309,.4373,7.4563;-7.355,2.0522,7.9554;-7.5025,1.7263,6.91;-8.0593,2.8812,8.1565;-7.6375,1.2036,8.6054;-5.9058,2.4703,8.1913;-5.6465,3.3284,7.5471;-5.7871,2.8206,9.235;-4.903,1.3508,7.9005;-5.0498,.9787,6.87;-5.0791,.4906,8.5715;-3.4695,1.8477,8.065;-3.0737,2.8586,7.4845;-2.9847,1.5304,9.0251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722158385881</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">0.001073403523 0.000246926521 0.023064012606 0.008515097953</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="132">-0.007248868 -0.000301875 0.000026637 0.000152034 0.000238506 0.000510938 0.000687283 0.000972253 0.001459396 0.001881617 0.002063019 0.002895535 0.003175355 0.003585821 0.004922576 0.005687887 0.005931786 0.007048131 0.007649821 0.008650732 0.009810842 0.011212100 0.013172369 0.015196916 0.015736989 0.019578189 0.022478370 0.024941222 0.026098584 0.031893597 0.033008742 0.033707321 0.034114717 0.036143694 0.037240955 0.043497043 0.045018043 0.045099567 0.047193003 0.049586326 0.050219757 0.051111851 0.052251074 0.053113884 0.053785050 0.054319903 0.056936157 0.057661834 0.065853248 0.068990278 0.070250721 0.071406881 0.072593909 0.074126373 0.076693281 0.078222206 0.078668565 0.081185529 0.082925583 0.087517974 0.091629377 0.096719057 0.099106158 0.107730573 0.108409477 0.110752556 0.113435998 0.115803593 0.117240853 0.131550785 0.134036759 0.137452431 0.137985712 0.145233668 0.146156842 0.148680703 0.161766193 0.169063349 0.170492567 0.171374822 0.175125277 0.180130262 0.192742595 0.205018151 0.211119439 0.213909637 0.219342887 0.235890149 0.253480472 0.254648831 0.304787553 0.316751134 0.348560597 0.375693045 0.414423610 0.450633601 0.502602633 0.537357588 0.566085510 0.597185695 0.628038573 0.637384853 0.675201255 0.734903720 0.742521022 0.746476061 0.753587012 0.765812365 0.770186439 0.783052773 0.785065800 0.785763996 0.791619235 0.803101207 0.805480519 0.815216932 0.821092570 0.835720989 0.849827033 0.858700194 0.860329678 0.870259601 0.884866855 0.890165573 0.897866087 0.902809777 0.911624310 0.920133654 0.924991224 0.976555491 1.384162217 1.452337050</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66037723" y3="-1.61592829" z3="3.32759169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75670312" y3="-2.15379296" z3="2.36425461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65838772" y3="-1.5285112" z3="3.79446507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03689412" y3="-2.23503689" z3="3.99894661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03339946" y3="-0.23788305" z3="3.1240337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.63322603" y3="0.3243131" z3="2.38179975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02510186" y3="-0.3525943" z3="2.67799182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92109389" y3="0.61697638" z3="4.39279693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3562895" y3="1.53231935" z3="4.1304862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30812802" y3="0.08560613" z3="5.1464286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26453293" y3="1.02334529" z3="5.02313581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99689217" y3="1.23352017" z3="4.22260955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13587479" y3="1.95433016" z3="5.60457828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90380947" y3="-0.00875676" z3="5.96065753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80060541" y3="-1.14015649" z3="8.21878524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78776549" y3="-1.50954726" z3="7.88624697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93321908" y3="-0.74861907" z3="9.25164698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83145552" y3="-2.33290152" z3="8.29175317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22413903" y3="-3.0871447" z3="9.00640152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86430715" y3="-1.98601093" z3="8.70692208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60113543" y3="-2.99434429" z3="6.9335635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09063298" y3="-2.26857237" z3="6.27609138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58031818" y3="-3.17352294" z3="6.45504068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80255729" y3="-4.29935572" z3="6.97146608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75660981" y3="-4.71699786" z3="5.94789956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34442052" y3="-5.04758327" z3="7.58303309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62090093" y3="-4.15022642" z3="7.5082421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17833794" y3="-3.38922399" z3="6.93194613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.62416681" y3="-3.83046477" z3="8.56478062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18039838" y3="-5.10156624" z3="7.44424168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88606468" y3="-0.67375474" z3="5.55509685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39408132" y3="-0.04279799" z3="7.27669651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42833109" y3="0.44721088" z3="7.45811263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36011523" y3="2.0359746" z3="7.96676736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51415857" y3="1.70328091" z3="6.9240462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06828315" y3="2.86133619" z3="8.16964582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63155288" y3="1.18894229" z3="8.62373836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91149009" y3="2.46487704" z3="8.18916563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66206287" y3="3.31956568" z3="7.5366067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7885053" y3="2.8256595" z3="9.22961008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90339455" y3="1.34957478" z3="7.90157963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05126604" y3="0.96868283" z3="6.87376043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07231066" y3="0.49283966" z3="8.57920309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47205573" y3="1.85537956" z3="8.05777676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0834035" y3="2.86462295" z3="7.46926697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98282103" y3="1.54739282" z3="9.01897828">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6604,-1.6159,3.3276;-1.7567,-2.1538,2.3643;-2.6584,-1.5285,3.7945;-1.0369,-2.235,3.9989;-1.0334,-.2379,3.124;-1.6332,.3243,2.3818;-.0251,-.3526,2.678;-.9211,.617,4.3928;-.3563,1.5323,4.1305;-.3081,.0856,5.1464;-2.2645,1.0233,5.0231;-2.9969,1.2335,4.2226;-2.1359,1.9543,5.6046;-2.9038,-.0088,5.9607;-2.8006,-1.1402,8.2188;-3.7878,-1.5095,7.8862;-2.9332,-.7486,9.2516;-1.8315,-2.3329,8.2918;-2.2241,-3.0871,9.0064;-.8643,-1.986,8.7069;-1.6011,-2.9943,6.9336;-1.0906,-2.2686,6.2761;-2.5803,-3.1735,6.455;-.8026,-4.2994,6.9715;-.7566,-4.717,5.9479;-1.3444,-5.0476,7.583;.6209,-4.1502,7.5082;1.1783,-3.3892,6.9319;.6242,-3.8305,8.5648;1.1804,-5.1016,7.4442;-3.8861,-.6738,5.5551;-2.3941,-.0428,7.2767;-1.4283,.4472,7.4581;-7.3601,2.036,7.9668;-7.5142,1.7033,6.924;-8.0683,2.8613,8.1696;-7.6316,1.1889,8.6237;-5.9115,2.4649,8.1892;-5.6621,3.3196,7.5366;-5.7885,2.8257,9.2296;-4.9034,1.3496,7.9016;-5.0513,.9687,6.8738;-5.0723,.4928,8.5792;-3.4721,1.8554,8.0578;-3.0834,2.8646,7.4693;-2.9828,1.5474,9.019;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722160677295</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">0.001200708870 0.000261706654 0.031261070963 0.008497306710</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="132">-0.007246289 -0.000026857 0.000086867 0.000141631 0.000224992 0.000516833 0.000691977 0.000973542 0.001458583 0.001885634 0.002070009 0.002903230 0.003179277 0.003600910 0.004996945 0.005720148 0.005930893 0.007048642 0.007650725 0.008669306 0.009818476 0.011210325 0.013173452 0.015203315 0.015736988 0.019578200 0.022482457 0.024941543 0.026099157 0.031893606 0.033008836 0.033707147 0.034115151 0.036144041 0.037240997 0.043496925 0.045023449 0.045099372 0.047192602 0.049588845 0.050220346 0.051112597 0.052251608 0.053113851 0.053784902 0.054320451 0.056936449 0.057663170 0.065848334 0.068989279 0.070259796 0.071407160 0.072598907 0.074124593 0.076694251 0.078226970 0.078670445 0.081184978 0.082924453 0.087518680 0.091631002 0.096721337 0.099106310 0.107730054 0.108409536 0.110753988 0.113436972 0.115806984 0.117242394 0.131551371 0.134036419 0.137453195 0.137986151 0.145234956 0.146158919 0.148681082 0.161765666 0.169070825 0.170527325 0.171382771 0.175127909 0.180186197 0.192742606 0.205016020 0.211125219 0.213955919 0.219345280 0.235899516 0.253465461 0.254677968 0.304792326 0.316758665 0.348683931 0.375693373 0.414483386 0.450804798 0.502647130 0.537381338 0.566137262 0.597214444 0.628067925 0.637384996 0.675227296 0.734903371 0.742521140 0.746491075 0.753586979 0.765813435 0.770188203 0.783237760 0.785100675 0.785777958 0.791618944 0.803101258 0.805480660 0.815221731 0.821098205 0.835732785 0.849829095 0.858716036 0.860329870 0.870259586 0.884862481 0.890172527 0.897866743 0.902842572 0.911642514 0.920147042 0.925000022 0.976577314 1.384161083 1.452369205</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66819681" y3="-1.6176708" z3="3.32754896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76093006" y3="-2.15243897" z3="2.36437896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66722682" y3="-1.5224953" z3="3.78615454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05669499" y3="-2.24377184" z3="4.00160149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02737236" y3="-0.24513209" z3="3.13003002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61876446" y3="0.32457381" z3="2.38673046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01856243" y3="-0.36878833" z3="2.68765371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91112051" y3="0.60614132" z3="4.40081991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33767853" y3="1.517103" z3="4.14172085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30433509" y3="0.06797798" z3="5.15496176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25286151" y3="1.02247642" z3="5.02898738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98306124" y3="1.23788236" z3="4.2274315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11883708" y3="1.95259688" z3="5.61071699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89885563" y3="-0.00600012" z3="5.96569411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80157264" y3="-1.13654619" z3="8.22499872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79022877" y3="-1.50397815" z3="7.89419662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93114597" y3="-0.74577789" z3="9.25869127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83366571" y3="-2.33066719" z3="8.29408054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22345918" y3="-3.08350317" z3="9.01175382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86379844" y3="-1.98415209" z3="8.70351119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61151158" y3="-2.99430262" z3="6.93545535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11023028" y3="-2.26784709" z3="6.27177501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59373523" y3="-3.1796557" z3="6.46581529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80620573" y3="-4.29497253" z3="6.96928426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7707796" y3="-4.71698191" z3="5.94689519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33694746" y3="-5.04286528" z3="7.59086468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62309366" y3="-4.13658306" z3="7.4872583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16938156" y3="-3.37556934" z3="6.90068505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63853152" y3="-3.81235786" z3="8.54251325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18637532" y3="-5.08528147" z3="7.41978944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8807754" y3="-0.66938079" z3="5.55782946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39430275" y3="-0.03889433" z3="7.28375243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42801554" y3="0.45025047" z3="7.46717171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36179812" y3="2.03060327" z3="7.96308295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51411692" y3="1.69082813" z3="6.92255464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07130444" y3="2.85625868" z3="8.15961291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63263167" y3="1.18752522" z3="8.62569656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91445818" y3="2.46310736" z3="8.18390707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66574813" y3="3.31448128" z3="7.52641618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79232893" y3="2.82888893" z3="9.22218459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90484625" y3="1.34757931" z3="7.90261672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05128669" y3="0.96223726" z3="6.87654668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07382402" y3="0.49414243" z3="8.58423768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47419187" y3="1.85555084" z3="8.0587885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08661466" y3="2.86431119" z3="7.46921983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98732925" y3="1.55155418" z3="9.02227168">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6682,-1.6177,3.3275;-1.7609,-2.1524,2.3644;-2.6672,-1.5225,3.7862;-1.0567,-2.2438,4.0016;-1.0274,-.2451,3.13;-1.6188,.3246,2.3867;-.0186,-.3688,2.6877;-.9111,.6061,4.4008;-.3377,1.5171,4.1417;-.3043,.068,5.155;-2.2529,1.0225,5.029;-2.9831,1.2379,4.2274;-2.1188,1.9526,5.6107;-2.8989,-.006,5.9657;-2.8016,-1.1365,8.225;-3.7902,-1.504,7.8942;-2.9311,-.7458,9.2587;-1.8337,-2.3307,8.2941;-2.2235,-3.0835,9.0118;-.8638,-1.9842,8.7035;-1.6115,-2.9943,6.9355;-1.1102,-2.2678,6.2718;-2.5937,-3.1797,6.4658;-.8062,-4.295,6.9693;-.7708,-4.717,5.9469;-1.3369,-5.0429,7.5909;.6231,-4.1366,7.4873;1.1694,-3.3756,6.9007;.6385,-3.8124,8.5425;1.1864,-5.0853,7.4198;-3.8808,-.6694,5.5578;-2.3943,-.0389,7.2838;-1.428,.4503,7.4672;-7.3618,2.0306,7.9631;-7.5141,1.6908,6.9226;-8.0713,2.8563,8.1596;-7.6326,1.1875,8.6257;-5.9145,2.4631,8.1839;-5.6657,3.3145,7.5264;-5.7923,2.8289,9.2222;-4.9048,1.3476,7.9026;-5.0513,.9622,6.8765;-5.0738,.4941,8.5842;-3.4742,1.8556,8.0588;-3.0866,2.8643,7.4692;-2.9873,1.5516,9.0223;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722163801725</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">0.000875046031 0.000189818588 0.027586440383 0.008528210382</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="132">-0.007227878 -0.000105232 0.000096811 0.000168861 0.000317387 0.000493260 0.000714140 0.000969614 0.001449434 0.001885663 0.001993715 0.002941816 0.003181819 0.003632388 0.004953455 0.005747423 0.005924075 0.007046563 0.007692549 0.008668539 0.009820940 0.011220995 0.013170600 0.015205040 0.015740827 0.019577186 0.022484251 0.024941458 0.026099181 0.031894056 0.033008605 0.033709499 0.034115561 0.036142846 0.037249753 0.043499381 0.045023033 0.045100603 0.047193124 0.049588152 0.050220299 0.051112751 0.052250322 0.053113582 0.053784272 0.054338429 0.056935389 0.057665064 0.065879963 0.068989290 0.070262076 0.071407270 0.072603533 0.074120608 0.076693074 0.078223180 0.078670128 0.081187690 0.082931823 0.087529614 0.091630910 0.096722019 0.099108901 0.107730026 0.108409198 0.110756511 0.113436424 0.115814829 0.117241862 0.131551657 0.134036885 0.137458516 0.137985086 0.145235787 0.146179202 0.148682552 0.161770928 0.169082934 0.170533482 0.171391084 0.175128882 0.180197851 0.192742372 0.205011501 0.211125259 0.213987896 0.219368187 0.235911766 0.253401209 0.254659402 0.304793607 0.316773087 0.348711178 0.375698413 0.414493994 0.450832455 0.502660980 0.537399932 0.566161017 0.597219379 0.628069001 0.637535570 0.675230639 0.734905699 0.742524812 0.746502224 0.753587494 0.765814013 0.770188830 0.783280582 0.785134461 0.785786396 0.791619173 0.803101530 0.805480783 0.815223035 0.821097461 0.835735954 0.849830226 0.858723628 0.860332737 0.870259855 0.884843045 0.890178473 0.897867686 0.902850501 0.911642268 0.920163154 0.925001694 0.976582156 1.384197640 1.452383323</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67329715" y3="-1.61859168" z3="3.32763891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77270867" y3="-2.14986209" z3="2.36177226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6710881" y3="-1.52136637" z3="3.79157263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.0602047" y3="-2.24911579" z3="3.997528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02853331" y3="-0.24750196" z3="3.13301883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61840206" y3="0.32562985" z3="2.39089834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01993803" y3="-0.37277417" z3="2.69038015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91048744" y3="0.60017417" z3="4.40614878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33371775" y3="1.50978511" z3="4.15009718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30641907" y3="0.0580263" z3="5.15962389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25149344" y3="1.01978724" z3="5.0335845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97980164" y3="1.23900156" z3="4.23155717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11514169" y3="1.94821936" z3="5.61746588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90237672" y3="-0.00777433" z3="5.96775856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81009735" y3="-1.14327103" z3="8.22500622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79669746" y3="-1.51147428" z3="7.88971739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94445377" y3="-0.75433344" z3="9.25848763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84068737" y3="-2.3359181" z3="8.29638269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2284554" y3="-3.08805499" z3="9.01581026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87144985" y3="-1.98671971" z3="8.70438754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61873736" y3="-3.00202564" z3="6.93936035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12908554" y3="-2.27240283" z3="6.27046837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60171841" y3="-3.19961203" z3="6.47599026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79917599" y3="-4.29419592" z3="6.97304261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77025778" y3="-4.72221438" z3="5.9530375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31490072" y3="-5.0440843" z3="7.60509668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63433559" y3="-4.11697659" z3="7.47405544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16600517" y3="-3.35448946" z3="6.87550052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65828796" y3="-3.78477142" z3="8.52658349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20677514" y3="-5.06040982" z3="7.40743232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88601289" y3="-0.66718134" z3="5.55805766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39981706" y3="-0.0434035" z3="7.28719949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43090162" y3="0.43956819" z3="7.47097063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35817214" y3="2.04037252" z3="7.95218173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50362714" y3="1.70459078" z3="6.90970609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06690205" y3="2.86733673" z3="8.14615048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63675779" y3="1.19612021" z3="8.60918307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91055289" y3="2.46636751" z3="8.18482625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65453316" y3="3.3198062" z3="7.53375455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79418073" y3="2.82744676" z3="9.22601647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90377795" y3="1.34781375" z3="7.90391747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04905041" y3="0.96631679" z3="6.87602933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07850126" y3="0.49286954" z3="8.5821624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47081102" y3="1.84868002" z3="8.0635537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0795305" y3="2.85865745" z3="7.47643719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98691732" y3="1.54241138" z3="9.02833739">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6733,-1.6186,3.3276;-1.7727,-2.1499,2.3618;-2.6711,-1.5214,3.7916;-1.0602,-2.2491,3.9975;-1.0285,-.2475,3.133;-1.6184,.3256,2.3909;-.0199,-.3728,2.6904;-.9105,.6002,4.4061;-.3337,1.5098,4.1501;-.3064,.058,5.1596;-2.2515,1.0198,5.0336;-2.9798,1.239,4.2316;-2.1151,1.9482,5.6175;-2.9024,-.0078,5.9678;-2.8101,-1.1433,8.225;-3.7967,-1.5115,7.8897;-2.9445,-.7543,9.2585;-1.8407,-2.3359,8.2964;-2.2285,-3.0881,9.0158;-.8714,-1.9867,8.7044;-1.6187,-3.002,6.9394;-1.1291,-2.2724,6.2705;-2.6017,-3.1996,6.476;-.7992,-4.2942,6.973;-.7703,-4.7222,5.953;-1.3149,-5.0441,7.6051;.6343,-4.117,7.4741;1.166,-3.3545,6.8755;.6583,-3.7848,8.5266;1.2068,-5.0604,7.4074;-3.886,-.6672,5.5581;-2.3998,-.0434,7.2872;-1.4309,.4396,7.471;-7.3582,2.0404,7.9522;-7.5036,1.7046,6.9097;-8.0669,2.8673,8.1462;-7.6368,1.1961,8.6092;-5.9106,2.4664,8.1848;-5.6545,3.3198,7.5338;-5.7942,2.8274,9.226;-4.9038,1.3478,7.9039;-5.0491,.9663,6.876;-5.0785,.4929,8.5822;-3.4708,1.8487,8.0636;-3.0795,2.8587,7.4764;-2.9869,1.5424,9.0283;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722165210317</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">0.000906256619 0.000201779836 0.027903626269 0.008499147894</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="132">-0.007229575 -0.000242874 -0.000097373 0.000128461 0.000200608 0.000501124 0.000721375 0.000983290 0.001418893 0.001887804 0.002077473 0.002842118 0.003181458 0.003648292 0.004962603 0.005772278 0.005915240 0.007038500 0.007655775 0.008670230 0.009826524 0.011199370 0.013180805 0.015207796 0.015736753 0.019578095 0.022485378 0.024942796 0.026099397 0.031892105 0.033007635 0.033722649 0.034117055 0.036137472 0.037258577 0.043492832 0.045023845 0.045093422 0.047191499 0.049588732 0.050221499 0.051113460 0.052246101 0.053108971 0.053788586 0.054324740 0.056923094 0.057667042 0.065956796 0.068993682 0.070266052 0.071408158 0.072601592 0.074116878 0.076695504 0.078231518 0.078670587 0.081192132 0.082931871 0.087538306 0.091632077 0.096722742 0.099108133 0.107728165 0.108410439 0.110761423 0.113435144 0.115815228 0.117242617 0.131552144 0.134042769 0.137461062 0.137985598 0.145245484 0.146206191 0.148685511 0.161776904 0.169089591 0.170544989 0.171399879 0.175133399 0.180213493 0.192744315 0.205044473 0.211151530 0.214004357 0.219373982 0.235915644 0.253479685 0.254744702 0.304795101 0.316783018 0.348723125 0.375716917 0.414505207 0.450860086 0.502666853 0.537426670 0.566167417 0.597224168 0.628072843 0.637751778 0.675243322 0.734896074 0.742522537 0.746505816 0.753588300 0.765813808 0.770189929 0.783311351 0.785143733 0.785791698 0.791634117 0.803102183 0.805481195 0.815225636 0.821106571 0.835737008 0.849829202 0.858729376 0.860334856 0.870261103 0.884950082 0.890186246 0.897867972 0.902858661 0.911637992 0.920198174 0.925006497 0.976600111 1.384237031 1.452409810</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66726041" y3="-1.61687763" z3="3.32573737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75487309" y3="-2.15172726" z3="2.36209076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66887514" y3="-1.52167532" z3="3.77890968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05958811" y3="-2.24299572" z3="4.00321833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02461843" y3="-0.2446581" z3="3.13191112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61282447" y3="0.3263313" z3="2.3871057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01425262" y3="-0.36867239" z3="2.69310169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91232897" y3="0.60472819" z3="4.40432167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33782972" y3="1.51601427" z3="4.14862362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30831385" y3="0.06520988" z3="5.1596552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25607844" y3="1.02004232" z3="5.02860668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98284503" y3="1.23916582" z3="4.22480859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12304732" y3="1.94802659" z3="5.61415124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90763332" y3="-0.01086398" z3="5.95922307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81931415" y3="-1.15249957" z3="8.21364927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80486202" y3="-1.52003189" z3="7.87298337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95917287" y3="-0.76235727" z3="9.24653375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85012036" y3="-2.3451086" z3="8.29291877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24016612" y3="-3.094227" z3="9.01434131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88218241" y3="-1.99348269" z3="8.70268937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62241292" y3="-3.01742459" z3="6.93976449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13974727" y3="-2.28716255" z3="6.26640934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60359683" y3="-3.22751565" z3="6.4777991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79024811" y3="-4.30128736" z3="6.9818693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75804038" y3="-4.73644243" z3="5.96516974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29762384" y3="-5.05163251" z3="7.61985342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64166042" y3="-4.10650886" z3="7.48007331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16422665" y3="-3.34215256" z3="6.87670301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66391407" y3="-3.76814916" z3="8.5304545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22385478" y3="-5.04421023" z3="7.41833869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89322326" y3="-0.66616313" z3="5.54709081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40332232" y3="-0.05458968" z3="7.27673102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43497286" y3="0.42917502" z3="7.46430333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3571007" y3="2.0515575" z3="7.96594838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51041142" y3="1.71782376" z3="6.92286424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06082073" y3="2.88133913" z3="8.16631823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63427604" y3="1.2063251" z3="8.62456259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90711509" y3="2.47255669" z3="8.19033423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65258947" y3="3.32757195" z3="7.53891731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78223378" y3="2.82932911" z3="9.23175741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9054181" y3="1.35237369" z3="7.89945798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05333187" y3="0.97800633" z3="6.86928093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08067053" y3="0.49320756" z3="8.57250932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47175319" y3="1.8491664" z3="8.06274357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0743867" y3="2.85765876" z3="7.48038605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98814245" y3="1.53326299" z3="9.02366736">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6673,-1.6169,3.3257;-1.7549,-2.1517,2.3621;-2.6689,-1.5217,3.7789;-1.0596,-2.243,4.0032;-1.0246,-.2447,3.1319;-1.6128,.3263,2.3871;-.0143,-.3687,2.6931;-.9123,.6047,4.4043;-.3378,1.516,4.1486;-.3083,.0652,5.1597;-2.2561,1.02,5.0286;-2.9828,1.2392,4.2248;-2.123,1.948,5.6142;-2.9076,-.0109,5.9592;-2.8193,-1.1525,8.2136;-3.8049,-1.52,7.873;-2.9592,-.7624,9.2465;-1.8501,-2.3451,8.2929;-2.2402,-3.0942,9.0143;-.8822,-1.9935,8.7027;-1.6224,-3.0174,6.9398;-1.1397,-2.2872,6.2664;-2.6036,-3.2275,6.4778;-.7902,-4.3013,6.9819;-.758,-4.7364,5.9652;-1.2976,-5.0516,7.6199;.6417,-4.1065,7.4801;1.1642,-3.3422,6.8767;.6639,-3.7681,8.5305;1.2239,-5.0442,7.4183;-3.8932,-.6662,5.5471;-2.4033,-.0546,7.2767;-1.435,.4292,7.4643;-7.3571,2.0516,7.9659;-7.5104,1.7178,6.9229;-8.0608,2.8813,8.1663;-7.6343,1.2063,8.6246;-5.9071,2.4726,8.1903;-5.6526,3.3276,7.5389;-5.7822,2.8293,9.2318;-4.9054,1.3524,7.8995;-5.0533,.978,6.8693;-5.0807,.4932,8.5725;-3.4718,1.8492,8.0627;-3.0744,2.8577,7.4804;-2.9881,1.5333,9.0237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164653163</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">0.001411096503 0.000301276726 0.035954630136 0.008527041603</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="132">-0.007231397 -0.000105971 -0.000008271 0.000123598 0.000210403 0.000503079 0.000721516 0.000988361 0.001418677 0.001887947 0.002129244 0.002841169 0.003181549 0.003667715 0.004975625 0.005801165 0.005920532 0.007042421 0.007656374 0.008676476 0.009837565 0.011199534 0.013183781 0.015209790 0.015737940 0.019580515 0.022498930 0.024943868 0.026099710 0.031892156 0.033007975 0.033739295 0.034118887 0.036144526 0.037281501 0.043493475 0.045024565 0.045093473 0.047192597 0.049588832 0.050221530 0.051113476 0.052246140 0.053109256 0.053794403 0.054330852 0.056923300 0.057667257 0.065958947 0.068994933 0.070266294 0.071407918 0.072603682 0.074118968 0.076705017 0.078249119 0.078671216 0.081192849 0.082933163 0.087542900 0.091635810 0.096724611 0.099109217 0.107730073 0.108411412 0.110767199 0.113435212 0.115815206 0.117242901 0.131552295 0.134045363 0.137465377 0.137986046 0.145245635 0.146206426 0.148688117 0.161787553 0.169090139 0.170552318 0.171399890 0.175134923 0.180235212 0.192752770 0.205090757 0.211192871 0.214048396 0.219374189 0.235919015 0.253516020 0.254762990 0.304804346 0.316812905 0.348727191 0.375774649 0.414520238 0.450890286 0.502679202 0.537450053 0.566178512 0.597231663 0.628079146 0.637814919 0.675246280 0.734895935 0.742524989 0.746508725 0.753588478 0.765814225 0.770191810 0.783340334 0.785202263 0.785823677 0.791644924 0.803103912 0.805481319 0.815228219 0.821108162 0.835739375 0.849831611 0.858730403 0.860358986 0.870261095 0.885037749 0.890186274 0.897870161 0.902861533 0.911641239 0.920271581 0.925025851 0.976635990 1.384399548 1.452473093</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64939948" y3="-1.61964022" z3="3.33217774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73518283" y3="-2.15547896" z3="2.36805601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65194576" y3="-1.53022306" z3="3.78619634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03666199" y3="-2.24215648" z3="4.00932395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01497787" y3="-0.24363422" z3="3.13770913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60450301" y3="0.32205412" z3="2.38969742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00233838" y3="-0.36203429" z3="2.70245782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91271765" y3="0.60890096" z3="4.40899321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34274916" y3="1.52320882" z3="4.15387245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30850313" y3="0.07445339" z3="5.16778144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2617427" y3="1.01723951" z3="5.02645223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98645922" y3="1.22865374" z3="4.21900588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13737894" y3="1.9479327" z3="5.60984914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9118323" y3="-0.01376323" z3="5.95801799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82254087" y3="-1.15312321" z3="8.21403965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80853521" y3="-1.52023089" z3="7.8751454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96089134" y3="-0.76144451" z3="9.24624825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85491354" y3="-2.34674424" z3="8.29428992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24182761" y3="-3.09172349" z3="9.02165806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88448675" y3="-1.9941528" z3="8.69686775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63634047" y3="-3.02629224" z3="6.94345429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.16507748" y3="-2.29718178" z3="6.26058607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.620923" y3="-3.245719" z3="6.49262416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79616403" y3="-4.30506435" z3="6.98514413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77670948" y3="-4.74909416" z3="5.97153542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29000519" y3="-5.05276656" z3="7.63760992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6426942" y3="-4.0976125" z3="7.46007531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1523054" y3="-3.33633814" z3="6.84074838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67938463" y3="-3.74877934" z3="8.50712423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22877845" y3="-5.03296594" z3="7.39870083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89802663" y3="-0.66889467" z3="5.54732237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40632711" y3="-0.05636094" z3="7.27555462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43691484" y3="0.42530659" z3="7.46110111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35606798" y3="2.05467397" z3="7.96606509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50803975" y3="1.71888557" z3="6.9252371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06016313" y3="2.8845461" z3="8.16235674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6351614" y3="1.21265866" z3="8.62513881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90556922" y3="2.47491541" z3="8.19145568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65016989" y3="3.32924087" z3="7.54121983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78203083" y3="2.83270914" z3="9.23275347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90417167" y3="1.35358697" z3="7.90247503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05319867" y3="0.97772568" z3="6.87352689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08034445" y3="0.49659465" z3="8.57691495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4695112" y3="1.84828194" z3="8.06194404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07304986" y3="2.85643395" z3="7.47691828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98357752" y3="1.53387273" z3="9.0224617">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6494,-1.6196,3.3322;-1.7352,-2.1555,2.3681;-2.6519,-1.5302,3.7862;-1.0367,-2.2422,4.0093;-1.015,-.2436,3.1377;-1.6045,.3221,2.3897;-.0023,-.362,2.7025;-.9127,.6089,4.409;-.3427,1.5232,4.1539;-.3085,.0745,5.1678;-2.2617,1.0172,5.0265;-2.9865,1.2287,4.219;-2.1374,1.9479,5.6098;-2.9118,-.0138,5.958;-2.8225,-1.1531,8.214;-3.8085,-1.5202,7.8751;-2.9609,-.7614,9.2462;-1.8549,-2.3467,8.2943;-2.2418,-3.0917,9.0217;-.8845,-1.9942,8.6969;-1.6363,-3.0263,6.9435;-1.1651,-2.2972,6.2606;-2.6209,-3.2457,6.4926;-.7962,-4.3051,6.9851;-.7767,-4.7491,5.9715;-1.29,-5.0528,7.6376;.6427,-4.0976,7.4601;1.1523,-3.3363,6.8407;.6794,-3.7488,8.5071;1.2288,-5.033,7.3987;-3.898,-.6689,5.5473;-2.4063,-.0564,7.2756;-1.4369,.4253,7.4611;-7.3561,2.0547,7.9661;-7.508,1.7189,6.9252;-8.0602,2.8845,8.1624;-7.6352,1.2127,8.6251;-5.9056,2.4749,8.1915;-5.6502,3.3292,7.5412;-5.782,2.8327,9.2328;-4.9042,1.3536,7.9025;-5.0532,.9777,6.8735;-5.0803,.4966,8.5769;-3.4695,1.8483,8.0619;-3.073,2.8564,7.4769;-2.9836,1.5339,9.0225;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722165744484</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">0.001087140043 0.000194863053 0.029980364343 0.008464236248</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="132">-0.007231368 -0.000162635 0.000064532 0.000131718 0.000231885 0.000503705 0.000726301 0.001003021 0.001417620 0.001888798 0.002176540 0.002843167 0.003184612 0.003670376 0.004976290 0.005799884 0.005920635 0.007045105 0.007657585 0.008676417 0.009836255 0.011199304 0.013185555 0.015209643 0.015740183 0.019580556 0.022505010 0.024945470 0.026099618 0.031892188 0.033008828 0.033742203 0.034118825 0.036145312 0.037285850 0.043493350 0.045024501 0.045093461 0.047192705 0.049588896 0.050221654 0.051113491 0.052248261 0.053109627 0.053794342 0.054335860 0.056924542 0.057672150 0.065959010 0.068992870 0.070266239 0.071407739 0.072607464 0.074120150 0.076703806 0.078255212 0.078671846 0.081194274 0.082934075 0.087542167 0.091635804 0.096724334 0.099111000 0.107732105 0.108410701 0.110768397 0.113435460 0.115816406 0.117243621 0.131552478 0.134044996 0.137467231 0.137986194 0.145247934 0.146206692 0.148690716 0.161793353 0.169090518 0.170553971 0.171404171 0.175134918 0.180237568 0.192754397 0.205108142 0.211267558 0.214048984 0.219379030 0.235920532 0.253546034 0.254822614 0.304811226 0.316821938 0.348727492 0.375791765 0.414521944 0.450890147 0.502681774 0.537514467 0.566181468 0.597233536 0.628079543 0.637875765 0.675248386 0.734896120 0.742525628 0.746508774 0.753589031 0.765814395 0.770191705 0.783340826 0.785222278 0.785824056 0.791645637 0.803104173 0.805481330 0.815228258 0.821116179 0.835739448 0.849838273 0.858741425 0.860375198 0.870261068 0.885164006 0.890196074 0.897875505 0.902862790 0.911648790 0.920300480 0.925028391 0.976636190 1.384401393 1.452474076</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64051923" y3="-1.62293142" z3="3.3414237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72768073" y3="-2.15938981" z3="2.37821774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6415631" y3="-1.53750536" z3="3.79890904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02291315" y3="-2.24272559" z3="4.0162494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01211595" y3="-0.24459526" z3="3.14393092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6052924" y3="0.31765295" z3="2.3961942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00026956" y3="-0.35947955" z3="2.70696377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91133456" y3="0.61003393" z3="4.41398392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34377493" y3="1.52535145" z3="4.15728243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30547265" y3="0.0783102" z3="5.17343122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26132597" y3="1.0159246" z3="5.03109747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98732583" y3="1.22276688" z3="4.22337695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13987696" y3="1.94864499" z3="5.61194569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90739315" y3="-0.01425486" z3="5.96603956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81448327" y3="-1.1457569" z3="8.22595078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8049811" y3="-1.5096874" z3="7.89596428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94214097" y3="-0.75291733" z3="9.25920551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85040847" y3="-2.3432022" z3="8.29731242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23330196" y3="-3.08637348" z3="9.02873304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87457488" y3="-1.99392902" z3="8.69038703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64718777" y3="-3.02366829" z3="6.94435188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18231756" y3="-2.29536293" z3="6.25657468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.63663592" y3="-3.24145639" z3="6.50387208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80776542" y3="-4.30288745" z3="6.97624683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79629855" y3="-4.74374946" z3="5.96176704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29645017" y3="-5.05184734" z3="7.63010588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63417002" y3="-4.09806851" z3="7.44002681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13771727" y3="-3.33356675" z3="6.82122268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67901044" y3="-3.75537838" z3="8.48800761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22034213" y3="-5.03243686" z3="7.36872047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89121301" y3="-0.67434866" z3="5.55806406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4024642" y3="-0.05005147" z3="7.28415147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4336627" y3="0.434121" z3="7.46759734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35583254" y3="2.04757757" z3="7.95724305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50369589" y3="1.69756743" z3="6.91920579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06150242" y3="2.87910377" z3="8.14114761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63563203" y3="1.21249957" z3="8.62667892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90692489" y3="2.47278065" z3="8.18184815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65125892" y3="3.32182734" z3="7.52301375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78539386" y3="2.83948698" z3="9.22007044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90373901" y3="1.3506087" z3="7.90447351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05158314" y3="0.96478935" z3="6.87891066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0786888" y3="0.49948742" z3="8.58743985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46967315" y3="1.84924434" z3="8.06178408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07578094" y3="2.85655506" z3="7.47373761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9852981" y3="1.5416927" z3="9.02502692">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6405,-1.6229,3.3414;-1.7277,-2.1594,2.3782;-2.6416,-1.5375,3.7989;-1.0229,-2.2427,4.0162;-1.0121,-.2446,3.1439;-1.6053,.3177,2.3962;.0003,-.3595,2.707;-.9113,.61,4.414;-.3438,1.5254,4.1573;-.3055,.0783,5.1734;-2.2613,1.0159,5.0311;-2.9873,1.2228,4.2234;-2.1399,1.9486,5.6119;-2.9074,-.0143,5.966;-2.8145,-1.1458,8.226;-3.805,-1.5097,7.896;-2.9421,-.7529,9.2592;-1.8504,-2.3432,8.2973;-2.2333,-3.0864,9.0287;-.8746,-1.9939,8.6904;-1.6472,-3.0237,6.9444;-1.1823,-2.2954,6.2566;-2.6366,-3.2415,6.5039;-.8078,-4.3029,6.9762;-.7963,-4.7437,5.9618;-1.2965,-5.0518,7.6301;.6342,-4.0981,7.44;1.1377,-3.3336,6.8212;.679,-3.7554,8.488;1.2203,-5.0324,7.3687;-3.8912,-.6743,5.5581;-2.4025,-.0501,7.2842;-1.4337,.4341,7.4676;-7.3558,2.0476,7.9572;-7.5037,1.6976,6.9192;-8.0615,2.8791,8.1411;-7.6356,1.2125,8.6267;-5.9069,2.4728,8.1818;-5.6513,3.3218,7.523;-5.7854,2.8395,9.2201;-4.9037,1.3506,7.9045;-5.0516,.9648,6.8789;-5.0787,.4995,8.5874;-3.4697,1.8492,8.0618;-3.0758,2.8566,7.4737;-2.9853,1.5417,9.025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164466939</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">0.001031570642 0.000237675943 0.032757394063 0.008472573195</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="132">-0.007233478 -0.000088608 0.000056300 0.000146628 0.000235298 0.000519249 0.000728189 0.001061960 0.001422734 0.001891177 0.002212189 0.002841251 0.003196522 0.003673870 0.004976594 0.005804513 0.005920762 0.007055436 0.007664069 0.008678521 0.009836220 0.011200015 0.013185128 0.015209673 0.015745231 0.019581834 0.022512997 0.024947453 0.026099680 0.031892536 0.033009726 0.033747295 0.034119171 0.036147176 0.037297238 0.043493384 0.045024591 0.045093698 0.047192657 0.049588933 0.050221565 0.051113455 0.052248086 0.053109548 0.053793939 0.054336802 0.056924945 0.057675269 0.065959847 0.068990698 0.070266997 0.071406887 0.072613054 0.074120032 0.076712760 0.078271915 0.078672114 0.081193266 0.082934221 0.087541909 0.091637481 0.096724321 0.099110824 0.107738083 0.108411773 0.110769783 0.113435273 0.115819455 0.117244402 0.131552963 0.134044838 0.137469402 0.137985746 0.145247636 0.146207888 0.148691988 0.161794046 0.169090710 0.170555536 0.171403177 0.175138227 0.180247524 0.192787950 0.205133415 0.211309049 0.214049849 0.219376798 0.235914784 0.253536646 0.254837951 0.304840796 0.316844393 0.348737279 0.375817602 0.414541291 0.450893747 0.502682370 0.537513555 0.566182711 0.597236534 0.628081932 0.637881712 0.675249523 0.734899686 0.742525714 0.746508782 0.753596136 0.765814523 0.770202916 0.783340783 0.785257164 0.785842867 0.791680128 0.803107713 0.805481597 0.815228212 0.821115965 0.835740466 0.849841089 0.858742768 0.860384491 0.870260915 0.885179876 0.890197479 0.897876951 0.902863260 0.911651894 0.920390220 0.925049448 0.976656588 1.384477971 1.452506173</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63772024" y3="-1.62250337" z3="3.34072815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72834146" y3="-2.15586804" z3="2.37569483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63822564" y3="-1.53325222" z3="3.79912318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02256429" y3="-2.24755679" z3="4.01322807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00302988" y3="-0.24649848" z3="3.14742103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5913696" y3="0.31943767" z3="2.39889157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01002031" y3="-0.36502834" z3="2.71361578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90287132" y3="0.60604426" z3="4.41871449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33144637" y3="1.51965712" z3="4.16478349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30086641" y3="0.07119168" z3="5.17900973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25319041" y3="1.01590841" z3="5.03252563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97752699" y3="1.22198336" z3="4.22335443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13153712" y3="1.94967041" z3="5.61149782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90180022" y3="-0.01086549" z3="5.96916028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81090141" y3="-1.13655242" z3="8.23234302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80204438" y3="-1.49983583" z3="7.905547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93514854" y3="-0.74360448" z3="9.26535249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84859355" y3="-2.33507769" z3="8.30052802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22973582" y3="-3.07752484" z3="9.03339766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87109084" y3="-1.98777925" z3="8.68957926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.65323281" y3="-3.01613104" z3="6.94723267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18694418" y3="-2.29042133" z3="6.25806908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64514246" y3="-3.22824345" z3="6.51044567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82136614" y3="-4.3004947" z3="6.97595227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.82449819" y3="-4.74762519" z3="5.96263305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30837683" y3="-5.0430646" z3="7.64005651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62856762" y3="-4.10106874" z3="7.42189336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13285247" y3="-3.34665229" z3="6.78846529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68833598" y3="-3.74662822" z3="8.46711848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2057982" y3="-5.04145405" z3="7.35310625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88398606" y3="-0.67324479" z3="5.56129462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40052968" y3="-0.04097028" z3="7.28945908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43153507" y3="0.44278091" z3="7.47180529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3593671" y3="2.03438689" z3="7.95731915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50705446" y3="1.6744271" z3="6.92327224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06865066" y3="2.86455853" z3="8.13382873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63512" y3="1.20484321" z3="8.63482487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91184629" y3="2.46753758" z3="8.17617678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65976833" y3="3.31014729" z3="7.5091115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79181268" y3="2.84751671" z3="9.21057888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90445781" y3="1.34596297" z3="7.9109685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05236387" y3="0.94692759" z3="6.88975902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0761604" y3="0.50213557" z3="8.60400737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4713933" y3="1.85123297" z3="8.0588785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08596377" y3="2.85874511" z3="7.46341714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98196882" y3="1.55330681" z3="9.02371801">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6377,-1.6225,3.3407;-1.7283,-2.1559,2.3757;-2.6382,-1.5333,3.7991;-1.0226,-2.2476,4.0132;-1.003,-.2465,3.1474;-1.5914,.3194,2.3989;.01,-.365,2.7136;-.9029,.606,4.4187;-.3314,1.5197,4.1648;-.3009,.0712,5.179;-2.2532,1.0159,5.0325;-2.9775,1.222,4.2234;-2.1315,1.9497,5.6115;-2.9018,-.0109,5.9692;-2.8109,-1.1366,8.2323;-3.802,-1.4998,7.9055;-2.9351,-.7436,9.2654;-1.8486,-2.3351,8.3005;-2.2297,-3.0775,9.0334;-.8711,-1.9878,8.6896;-1.6532,-3.0161,6.9472;-1.1869,-2.2904,6.2581;-2.6451,-3.2282,6.5104;-.8214,-4.3005,6.976;-.8245,-4.7476,5.9626;-1.3084,-5.0431,7.6401;.6286,-4.1011,7.4219;1.1329,-3.3467,6.7885;.6883,-3.7466,8.4671;1.2058,-5.0415,7.3531;-3.884,-.6732,5.5613;-2.4005,-.041,7.2895;-1.4315,.4428,7.4718;-7.3594,2.0344,7.9573;-7.5071,1.6744,6.9233;-8.0687,2.8646,8.1338;-7.6351,1.2048,8.6348;-5.9118,2.4675,8.1762;-5.6598,3.3101,7.5091;-5.7918,2.8475,9.2106;-4.9045,1.346,7.911;-5.0524,.9469,6.8898;-5.0762,.5021,8.604;-3.4714,1.8512,8.0589;-3.086,2.8587,7.4634;-2.982,1.5533,9.0237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722159152793</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">0.000988887136 0.000299070481 0.026376047349 0.008521667966</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="132">-0.007231604 -0.000232991 0.000049699 0.000147117 0.000217310 0.000528625 0.000729095 0.001269952 0.001447217 0.001908911 0.002258579 0.002845804 0.003239456 0.003693348 0.004976604 0.005812539 0.005921133 0.007062213 0.007663296 0.008677357 0.009834666 0.011199041 0.013184719 0.015209965 0.015746927 0.019588606 0.022510810 0.024947258 0.026100665 0.031894513 0.033013099 0.033750608 0.034120002 0.036146921 0.037301264 0.043493161 0.045025171 0.045093710 0.047194044 0.049589485 0.050221620 0.051113428 0.052249711 0.053110143 0.053794685 0.054337299 0.056924921 0.057695313 0.065965624 0.068989586 0.070275566 0.071407190 0.072621962 0.074126547 0.076747433 0.078290093 0.078675037 0.081194098 0.082936200 0.087541854 0.091642874 0.096724741 0.099110762 0.107741618 0.108411680 0.110772092 0.113438815 0.115822805 0.117244709 0.131554313 0.134044420 0.137474942 0.137986572 0.145255101 0.146215201 0.148699556 0.161793022 0.169098106 0.170557093 0.171402790 0.175148191 0.180252887 0.192936919 0.205126753 0.211403721 0.214061397 0.219384117 0.235936911 0.253557314 0.254859250 0.304932278 0.316929706 0.348795068 0.375844603 0.414623562 0.450894610 0.502683051 0.537513647 0.566183081 0.597237119 0.628084587 0.637894396 0.675250187 0.734904207 0.742526140 0.746508937 0.753610109 0.765815070 0.770223094 0.783341450 0.785270731 0.785842054 0.791715873 0.803110615 0.805481944 0.815232922 0.821118928 0.835741646 0.849870928 0.858744532 0.860455328 0.870275120 0.885199548 0.890198047 0.897898808 0.902887963 0.911652344 0.920418510 0.925074735 0.976670347 1.384512956 1.452530165</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62972242" y3="-1.62339643" z3="3.34194321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72023205" y3="-2.15590398" z3="2.37668297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63013274" y3="-1.53447623" z3="3.80047468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01476747" y3="-2.24902016" z3="4.01398605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99451288" y3="-0.24756161" z3="3.14930207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58185715" y3="0.31842166" z3="2.39983092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01922699" y3="-0.36629529" z3="2.7166389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.89613462" y3="0.60492731" z3="4.42093454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3237433" y3="1.51819617" z3="4.16805572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.29570533" y3="0.06984877" z3="5.18236629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24774029" y3="1.01523205" z3="5.03222275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97186965" y3="1.21729439" z3="4.22178184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12795429" y3="1.95128668" z3="5.60791831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89529011" y3="-0.00898106" z3="5.97234848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80249336" y3="-1.12570441" z3="8.24024373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79812168" y3="-1.48595568" z3="7.92200929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91681102" y3="-0.73013723" z3="9.2738877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84414664" y3="-2.32816953" z3="8.30154041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22123326" y3="-3.06724408" z3="9.04033329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86070131" y3="-1.98333856" z3="8.67994336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.66478521" y3="-3.01264326" z3="6.94657414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20331601" y3="-2.28925828" z3="6.25124914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.66215695" y3="-3.2222631" z3="6.51972033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83513669" y3="-4.29826291" z3="6.96835571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.83876232" y3="-4.73868546" z3="5.9543365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32115785" y3="-5.04348168" z3="7.6274947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6126556" y3="-4.10429967" z3="7.41503829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11361791" y3="-3.34373596" z3="6.79070995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67114783" y3="-3.76180144" z3="8.46139318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19149772" y3="-5.04266886" z3="7.33773365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8757837" y3="-0.67509254" z3="5.56652323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39466511" y3="-0.03281055" z3="7.29301489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42659541" y3="0.45339321" z3="7.47377685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36202463" y3="2.0180424" z3="7.96297839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51391797" y3="1.64805106" z3="6.93269477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.07525594" y3="2.84561705" z3="8.13649978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62881746" y3="1.19263388" z3="8.64904395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91570623" y3="2.46221327" z3="8.1700693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67196863" y3="3.29917157" z3="7.49240618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79235013" y3="2.8533246" z3="9.19948967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90279147" y3="1.34387544" z3="7.9120721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05017489" y3="0.93627905" z3="6.89461849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06890041" y3="0.50528848" z3="8.61252798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47187166" y3="1.8573069" z3="8.05428091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.09267442" y3="2.86340452" z3="7.45286429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9801322" y3="1.56783572" z3="9.01997734">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6297,-1.6234,3.3419;-1.7202,-2.1559,2.3767;-2.6301,-1.5345,3.8005;-1.0148,-2.249,4.014;-.9945,-.2476,3.1493;-1.5819,.3184,2.3998;.0192,-.3663,2.7166;-.8961,.6049,4.4209;-.3237,1.5182,4.1681;-.2957,.0698,5.1824;-2.2477,1.0152,5.0322;-2.9719,1.2173,4.2218;-2.128,1.9513,5.6079;-2.8953,-.009,5.9723;-2.8025,-1.1257,8.2402;-3.7981,-1.486,7.922;-2.9168,-.7301,9.2739;-1.8441,-2.3282,8.3015;-2.2212,-3.0672,9.0403;-.8607,-1.9833,8.6799;-1.6648,-3.0126,6.9466;-1.2033,-2.2893,6.2512;-2.6622,-3.2223,6.5197;-.8351,-4.2983,6.9684;-.8388,-4.7387,5.9543;-1.3212,-5.0435,7.6275;.6127,-4.1043,7.415;1.1136,-3.3437,6.7907;.6711,-3.7618,8.4614;1.1915,-5.0427,7.3377;-3.8758,-.6751,5.5665;-2.3947,-.0328,7.293;-1.4266,.4534,7.4738;-7.362,2.018,7.963;-7.5139,1.6481,6.9327;-8.0753,2.8456,8.1365;-7.6288,1.1926,8.649;-5.9157,2.4622,8.1701;-5.672,3.2992,7.4924;-5.7924,2.8533,9.1995;-4.9028,1.3439,7.9121;-5.0502,.9363,6.8946;-5.0689,.5053,8.6125;-3.4719,1.8573,8.0543;-3.0927,2.8634,7.4529;-2.9801,1.5678,9.02;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722151793421</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">0.001328194577 0.000308358551 0.027485112670 0.008510566077</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="132">-0.007230570 -0.000275413 0.000044227 0.000144056 0.000246132 0.000533429 0.000729399 0.001361770 0.001530830 0.001977305 0.002269129 0.002845845 0.003317670 0.003740538 0.004979632 0.005811904 0.005921205 0.007065715 0.007663998 0.008677224 0.009837842 0.011200381 0.013185410 0.015210256 0.015750186 0.019595015 0.022514120 0.024947601 0.026101805 0.031896165 0.033025563 0.033750134 0.034120095 0.036148738 0.037301627 0.043494476 0.045025120 0.045094235 0.047194070 0.049590618 0.050222110 0.051113301 0.052264147 0.053112739 0.053794574 0.054338787 0.056925109 0.057755510 0.065965657 0.068988806 0.070284205 0.071408913 0.072631370 0.074129247 0.076804226 0.078287097 0.078697454 0.081201345 0.082944469 0.087542006 0.091648033 0.096726035 0.099110815 0.107742149 0.108414119 0.110774723 0.113451161 0.115824162 0.117244261 0.131554774 0.134044539 0.137480057 0.137986053 0.145268537 0.146231544 0.148709863 0.161795645 0.169103663 0.170557591 0.171404167 0.175162372 0.180263870 0.193293956 0.205125999 0.211527834 0.214074775 0.219391812 0.235941686 0.253537400 0.254946429 0.305131372 0.317090690 0.348910947 0.375883616 0.414833511 0.450912922 0.502683249 0.537513976 0.566188271 0.597237763 0.628085291 0.637894125 0.675250097 0.734905159 0.742534357 0.746509244 0.753675542 0.765815104 0.770281558 0.783342056 0.785276037 0.785842585 0.791723077 0.803114118 0.805484564 0.815238235 0.821118207 0.835743991 0.849917018 0.858745154 0.860503722 0.870302066 0.885208186 0.890202560 0.897951570 0.902954429 0.911652810 0.920418452 0.925112790 0.976671135 1.384511912 1.452530370</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63766231" y3="-1.62267186" z3="3.34012743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72727448" y3="-2.15659741" z3="2.37547451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6383852" y3="-1.53399016" z3="3.79807255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02245548" y3="-2.24672482" z3="4.01340657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00372844" y3="-0.24646009" z3="3.14597551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59286991" y3="0.3189434" z3="2.39754778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00921733" y3="-0.36457286" z3="2.71143719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90319041" y3="0.60635358" z3="4.41716821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33209405" y3="1.52005853" z3="4.16280304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30071285" y3="0.07184667" z3="5.17731417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25339283" y3="1.01592469" z3="5.03162954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97812734" y3="1.22197839" z3="4.22275399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13142035" y3="1.94971533" z3="5.61052607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90160022" y3="-0.01105363" z3="5.96843477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80997001" y3="-1.13668755" z3="8.23160469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8018612" y3="-1.49949554" z3="7.905581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93324475" y3="-0.74307575" z3="9.26478454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84803494" y3="-2.33574519" z3="8.29943549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22878557" y3="-3.07761343" z3="9.03324929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86974251" y3="-1.98827088" z3="8.68734339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6537191" y3="-3.01734106" z3="6.94582279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18876721" y3="-2.29131845" z3="6.25586332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64605033" y3="-3.23047024" z3="6.50989433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82003141" y3="-4.30039" z3="6.97397751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.81677211" y3="-4.74272332" z3="5.95999965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3081385" y3="-5.04629925" z3="7.63179335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62556777" y3="-4.10103875" z3="7.42850567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12932521" y3="-3.34094906" z3="6.80418744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67801723" y3="-3.75481967" z3="8.4750273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20656431" y3="-5.03866624" z3="7.35676276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88408259" y3="-0.67323227" z3="5.56079145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39931906" y3="-0.04185746" z3="7.28804627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43069491" y3="0.44259368" z3="7.47056991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35933295" y3="2.03359845" z3="7.96036675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50931656" y3="1.67553617" z3="6.92588284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06875185" y3="2.86288502" z3="8.14035676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63281156" y3="1.20250498" z3="8.63664209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91160915" y3="2.46757191" z3="8.17679444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66149027" y3="3.31073213" z3="7.50952805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78967175" y3="2.84641685" z3="9.21090856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90367496" y3="1.34714766" z3="7.90899705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05113635" y3="0.95051815" z3="6.88722291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07469001" y3="0.50202443" z3="8.60023951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47106066" y3="1.85273498" z3="8.05850929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08472528" y3="2.85982844" z3="7.46384704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98226126" y3="1.55360775" z3="9.02268151">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6377,-1.6227,3.3401;-1.7273,-2.1566,2.3755;-2.6384,-1.534,3.7981;-1.0225,-2.2467,4.0134;-1.0037,-.2465,3.146;-1.5929,.3189,2.3975;.0092,-.3646,2.7114;-.9032,.6064,4.4172;-.3321,1.5201,4.1628;-.3007,.0718,5.1773;-2.2534,1.0159,5.0316;-2.9781,1.222,4.2228;-2.1314,1.9497,5.6105;-2.9016,-.0111,5.9684;-2.81,-1.1367,8.2316;-3.8019,-1.4995,7.9056;-2.9332,-.7431,9.2648;-1.848,-2.3357,8.2994;-2.2288,-3.0776,9.0332;-.8697,-1.9883,8.6873;-1.6537,-3.0173,6.9458;-1.1888,-2.2913,6.2559;-2.6461,-3.2305,6.5099;-.82,-4.3004,6.974;-.8168,-4.7427,5.96;-1.3081,-5.0463,7.6318;.6256,-4.101,7.4285;1.1293,-3.3409,6.8042;.678,-3.7548,8.475;1.2066,-5.0387,7.3568;-3.8841,-.6732,5.5608;-2.3993,-.0419,7.288;-1.4307,.4426,7.4706;-7.3593,2.0336,7.9604;-7.5093,1.6755,6.9259;-8.0688,2.8629,8.1404;-7.6328,1.2025,8.6366;-5.9116,2.4676,8.1768;-5.6615,3.3107,7.5095;-5.7897,2.8464,9.2109;-4.9037,1.3471,7.909;-5.0511,.9505,6.8872;-5.0747,.502,8.6002;-3.4711,1.8527,8.0585;-3.0847,2.8598,7.4638;-2.9823,1.5536,9.0227;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722165208098</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">0.000338506224 0.000084587987 0.036836176078 0.008557944029</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="132">-0.007219778 -0.000282933 0.000081792 0.000109623 0.000261259 0.000538762 0.000727160 0.001139235 0.001458341 0.001972631 0.002168829 0.002840065 0.003307720 0.003738799 0.004974722 0.005802887 0.005920838 0.007071212 0.007664751 0.008676277 0.009844683 0.011203381 0.013185770 0.015210364 0.015759032 0.019602397 0.022514513 0.024947834 0.026104139 0.031898441 0.033043364 0.033746607 0.034119594 0.036149481 0.037301467 0.043493738 0.045024552 0.045095191 0.047192831 0.049592451 0.050222715 0.051113541 0.052279624 0.053114975 0.053795716 0.054338267 0.056924904 0.057858072 0.065969965 0.069001057 0.070300984 0.071410611 0.072645232 0.074139926 0.076878052 0.078279639 0.078726559 0.081211136 0.082958000 0.087542402 0.091653190 0.096727657 0.099110890 0.107743353 0.108417660 0.110777669 0.113465873 0.115827093 0.117245113 0.131555197 0.134046488 0.137484378 0.137989918 0.145283642 0.146265151 0.148724107 0.161802085 0.169118036 0.170558546 0.171405160 0.175175692 0.180275275 0.193715028 0.205141464 0.211693696 0.214113080 0.219430197 0.235991228 0.253621165 0.255043253 0.305363185 0.317285729 0.349038526 0.375915734 0.415087782 0.450935617 0.502683663 0.537548724 0.566192551 0.597237909 0.628085904 0.637903535 0.675250447 0.734906480 0.742540001 0.746509629 0.753736669 0.765815137 0.770338462 0.783343112 0.785293701 0.785843843 0.791728859 0.803116833 0.805486324 0.815245531 0.821119826 0.835745636 0.849960610 0.858747187 0.860568399 0.870335428 0.885239994 0.890207794 0.898008302 0.903031764 0.911655046 0.920431227 0.925142400 0.976670867 1.384514039 1.452530640</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63443063" y3="-1.61830266" z3="3.33489968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71998355" y3="-2.15495979" z3="2.37121855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63673132" y3="-1.53111148" z3="3.78986615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01951246" y3="-2.23903123" z3="4.01160074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00358261" y3="-0.2408163" z3="3.13928725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59385676" y3="0.3222939" z3="2.38999129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00981854" y3="-0.3570556" z3="2.70535961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90552571" y3="0.61365082" z3="4.40956313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33784907" y3="1.52923811" z3="4.15418558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30083533" y3="0.08190405" z3="5.16990621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25689903" y3="1.01868264" z3="5.02413809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98245366" y3="1.22231417" z3="4.21537113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1378452" y3="1.95301992" z3="5.60274814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90206093" y3="-0.01022188" z3="5.96112785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8087634" y3="-1.13566647" z3="8.22416416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79997842" y3="-1.49899281" z3="7.89697406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93386658" y3="-0.74080911" z3="9.25660741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84733172" y3="-2.33476811" z3="8.29587001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23193263" y3="-3.07737197" z3="9.02670815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87120435" y3="-1.98829862" z3="8.68923007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64563953" y3="-3.01524467" z3="6.94340214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17005294" y3="-2.29144009" z3="6.25889988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.63481538" y3="-3.22155249" z3="6.4983319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.82100938" y3="-4.30382674" z3="6.97782922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80759716" y3="-4.74299956" z3="5.96158033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32350712" y3="-5.04873435" z3="7.62645979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62013618" y3="-4.11558612" z3="7.4528988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13654258" y3="-3.35308407" z3="6.84102362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66202382" y3="-3.77766869" z3="8.5039646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19680566" y3="-5.05599252" z3="7.38010969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88502867" y3="-0.67262299" z3="5.55432044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39727012" y3="-0.04236733" z3="7.27935529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42958226" y3="0.4439647" z3="7.46202724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36001403" y3="2.02863649" z3="7.97656295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51929929" y3="1.67221113" z3="6.94266116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06948948" y3="2.85592499" z3="8.16534485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62467484" y3="1.19544198" z3="8.65435729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91149528" y3="2.46628941" z3="8.18010172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66907542" y3="3.30980815" z3="7.51015726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78180315" y3="2.84617676" z3="9.21293141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90317976" y3="1.34829332" z3="7.90522025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05292297" y3="0.95360596" z3="6.88281897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07044021" y3="0.50124787" z3="8.59534107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47155492" y3="1.85655332" z3="8.05237846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08700258" y3="2.86323986" z3="7.45645158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97919775" y3="1.5564843" z3="9.01454104">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6344,-1.6183,3.3349;-1.72,-2.155,2.3712;-2.6367,-1.5311,3.7899;-1.0195,-2.239,4.0116;-1.0036,-.2408,3.1393;-1.5939,.3223,2.39;.0098,-.3571,2.7054;-.9055,.6137,4.4096;-.3378,1.5292,4.1542;-.3008,.0819,5.1699;-2.2569,1.0187,5.0241;-2.9825,1.2223,4.2154;-2.1378,1.953,5.6027;-2.9021,-.0102,5.9611;-2.8088,-1.1357,8.2242;-3.8,-1.499,7.897;-2.9339,-.7408,9.2566;-1.8473,-2.3348,8.2959;-2.2319,-3.0774,9.0267;-.8712,-1.9883,8.6892;-1.6456,-3.0152,6.9434;-1.1701,-2.2914,6.2589;-2.6348,-3.2216,6.4983;-.821,-4.3038,6.9778;-.8076,-4.743,5.9616;-1.3235,-5.0487,7.6265;.6201,-4.1156,7.4529;1.1365,-3.3531,6.841;.662,-3.7777,8.504;1.1968,-5.056,7.3801;-3.885,-.6726,5.5543;-2.3973,-.0424,7.2794;-1.4296,.444,7.462;-7.36,2.0286,7.9766;-7.5193,1.6722,6.9427;-8.0695,2.8559,8.1653;-7.6247,1.1954,8.6544;-5.9115,2.4663,8.1801;-5.6691,3.3098,7.5102;-5.7818,2.8462,9.2129;-4.9032,1.3483,7.9052;-5.0529,.9536,6.8828;-5.0704,.5012,8.5953;-3.4716,1.8566,8.0524;-3.087,2.8632,7.4565;-2.9792,1.5565,9.0145;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164188978</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">0.000691767330 0.000167334766 0.029994628423 0.008519087683</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="132">-0.007220865 -0.000029885 0.000065731 0.000182601 0.000255809 0.000540116 0.000730769 0.001158715 0.001457836 0.001974318 0.002187261 0.002837715 0.003312071 0.003742113 0.004975293 0.005805042 0.005921918 0.007071816 0.007664886 0.008676440 0.009845811 0.011203587 0.013186424 0.015210367 0.015761064 0.019602912 0.022517003 0.024948178 0.026104520 0.031899666 0.033052107 0.033747297 0.034119615 0.036150586 0.037301988 0.043495408 0.045024577 0.045095373 0.047193047 0.049593412 0.050223087 0.051113663 0.052287674 0.053116161 0.053796763 0.054339283 0.056926081 0.057863175 0.065971544 0.069002906 0.070302390 0.071411181 0.072647658 0.074139652 0.076889852 0.078280321 0.078732806 0.081211835 0.082961453 0.087544897 0.091653320 0.096727801 0.099110964 0.107743547 0.108419005 0.110778047 0.113468633 0.115828157 0.117245928 0.131555245 0.134046623 0.137484783 0.138001353 0.145296843 0.146270997 0.148727304 0.161805841 0.169124540 0.170558920 0.171407769 0.175176604 0.180276071 0.193804024 0.205149740 0.211696277 0.214113897 0.219432321 0.235998831 0.253647881 0.255038485 0.305386694 0.317319633 0.349051018 0.375916974 0.415160677 0.450944782 0.502684541 0.537571815 0.566194099 0.597241186 0.628087209 0.637904013 0.675250687 0.734906268 0.742540058 0.746510027 0.753752182 0.765815497 0.770370911 0.783343242 0.785297358 0.785844489 0.791729469 0.803117511 0.805487618 0.815248374 0.821120457 0.835746313 0.849961379 0.858748761 0.860582227 0.870349559 0.885269143 0.890208328 0.898031420 0.903105594 0.911683401 0.920442484 0.925143138 0.976670993 1.384514217 1.452538717</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64968553" y3="-1.61589243" z3="3.33026512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73629071" y3="-2.15191939" z3="2.3665623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65163451" y3="-1.52582325" z3="3.78499687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03721622" y3="-2.23849819" z3="4.00721966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01472614" y3="-0.24030074" z3="3.13503625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60400041" y3="0.32534112" z3="2.38706727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0023827" y3="-0.35929304" z3="2.699648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91196324" y3="0.61273707" z3="4.40569736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34314754" y3="1.52743009" z3="4.14958726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30650315" y3="0.07920888" z3="5.1639918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26066386" y3="1.0198956" z3="5.02448993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98731432" y3="1.22793781" z3="4.21798909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13733125" y3="1.95218606" z3="5.60535339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90618193" y3="-0.01033307" z3="5.9599292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81012971" y3="-1.14214875" z3="8.21936029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79844102" y3="-1.50927082" z3="7.8872291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94154223" y3="-0.74952349" z3="9.25208992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84300033" y3="-2.33640778" z3="8.29356133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22891694" y3="-3.08245922" z3="9.02056957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87064779" y3="-1.98620216" z3="8.69403947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62933648" y3="-3.01286022" z3="6.93977077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14478983" y3="-2.28778836" z3="6.26179831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61561483" y3="-3.21504138" z3="6.48440944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80790281" y3="-4.30377613" z3="6.97854869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78330193" y3="-4.73930617" z3="5.96167656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3194607" y3="-5.04957477" z3="7.61902411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6279856" y3="-4.12131131" z3="7.47125476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15678002" y3="-3.36334496" z3="6.86399214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65597889" y3="-3.78049283" z3="8.5207603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20050764" y3="-5.06492378" z3="7.41010432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88978604" y3="-0.67122623" z3="5.55235493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3999571" y3="-0.04593008" z3="7.27758517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43188485" y3="0.43960936" z3="7.46013265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3589093" y3="2.0383389" z3="7.96937308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51285276" y3="1.69274874" z3="6.93127723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0668148" y3="2.86630035" z3="8.16193855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63058578" y3="1.19979255" z3="8.63689188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91016011" y3="2.4683979" z3="8.18590922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66120362" y3="3.3171263" z3="7.52562136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.785451" y3="2.83808425" z3="9.22300676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90372895" y3="1.34932393" z3="7.90544586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05318918" y3="0.96276101" z3="6.88002923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0742685" y3="0.49733542" z3="8.58843645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47089803" y3="1.85258016" z3="8.05759951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08207025" y3="2.86071602" z3="7.46721445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98133459" y3="1.54625329" z3="9.01904935">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6497,-1.6159,3.3303;-1.7363,-2.1519,2.3666;-2.6516,-1.5258,3.785;-1.0372,-2.2385,4.0072;-1.0147,-.2403,3.135;-1.604,.3253,2.3871;-.0024,-.3593,2.6996;-.912,.6127,4.4057;-.3431,1.5274,4.1496;-.3065,.0792,5.164;-2.2607,1.0199,5.0245;-2.9873,1.2279,4.218;-2.1373,1.9522,5.6054;-2.9062,-.0103,5.9599;-2.8101,-1.1421,8.2194;-3.7984,-1.5093,7.8872;-2.9415,-.7495,9.2521;-1.843,-2.3364,8.2936;-2.2289,-3.0825,9.0206;-.8706,-1.9862,8.694;-1.6293,-3.0129,6.9398;-1.1448,-2.2878,6.2618;-2.6156,-3.215,6.4844;-.8079,-4.3038,6.9785;-.7833,-4.7393,5.9617;-1.3195,-5.0496,7.619;.628,-4.1213,7.4713;1.1568,-3.3633,6.864;.656,-3.7805,8.5208;1.2005,-5.0649,7.4101;-3.8898,-.6712,5.5524;-2.4,-.0459,7.2776;-1.4319,.4396,7.4601;-7.3589,2.0383,7.9694;-7.5129,1.6927,6.9313;-8.0668,2.8663,8.1619;-7.6306,1.1998,8.6369;-5.9102,2.4684,8.1859;-5.6612,3.3171,7.5256;-5.7855,2.8381,9.223;-4.9037,1.3493,7.9054;-5.0532,.9628,6.88;-5.0743,.4973,8.5884;-3.4709,1.8526,8.0576;-3.0821,2.8607,7.4672;-2.9813,1.5463,9.019;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722167651175</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">0.000395738749 0.000121516806 0.023613854273 0.008518446382</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="132">-0.007220632 0.000003906 0.000041710 0.000170029 0.000256580 0.000547807 0.000750737 0.001181726 0.001463812 0.001978991 0.002206797 0.002838129 0.003317220 0.003751654 0.004978029 0.005807179 0.005922783 0.007071613 0.007664796 0.008676628 0.009845849 0.011203749 0.013187449 0.015210380 0.015760701 0.019603173 0.022520075 0.024948494 0.026104612 0.031900891 0.033060212 0.033747381 0.034119791 0.036150958 0.037301879 0.043500244 0.045024713 0.045095961 0.047193414 0.049593781 0.050224740 0.051113680 0.052297967 0.053117631 0.053797477 0.054339342 0.056926953 0.057862800 0.065980725 0.069008356 0.070302459 0.071412583 0.072648616 0.074142173 0.076894377 0.078281945 0.078737510 0.081212388 0.082964633 0.087545259 0.091653278 0.096728042 0.099110979 0.107743788 0.108421969 0.110778587 0.113469018 0.115828365 0.117246311 0.131555154 0.134047116 0.137484797 0.138007271 0.145306721 0.146270914 0.148726355 0.161807404 0.169124677 0.170559506 0.171410947 0.175177465 0.180277744 0.193824996 0.205155795 0.211715135 0.214135537 0.219436535 0.236009921 0.253667079 0.255051390 0.305386319 0.317324279 0.349051005 0.375917015 0.415171741 0.450947864 0.502684658 0.537578242 0.566198609 0.597252901 0.628087253 0.637905167 0.675251414 0.734911391 0.742544788 0.746512018 0.753755722 0.765815827 0.770382539 0.783345795 0.785300016 0.785845363 0.791731393 0.803121522 0.805488604 0.815258493 0.821124114 0.835746762 0.849981508 0.858749067 0.860586423 0.870350321 0.885279721 0.890214951 0.898033472 0.903122398 0.911700073 0.920457474 0.925143982 0.976670596 1.384519904 1.452542039</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66538296" y3="-1.6179072" z3="3.32869225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75722138" y3="-2.15341044" z3="2.36498472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66544418" y3="-1.52488135" z3="3.78741694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05193536" y3="-2.24218253" z3="4.00351678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02744105" y3="-0.24409048" z3="3.13100168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62010701" y3="0.32417453" z3="2.38720724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01790006" y3="-0.36542371" z3="2.6888486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91400246" y3="0.60713742" z3="4.40240686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34186598" y3="1.51924392" z3="4.14436747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30715236" y3="0.06988685" z3="5.1572211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25748005" y3="1.02110056" z3="5.0286391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98566077" y3="1.23906532" z3="4.22570343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1248988" y3="1.94945919" z3="5.61407035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90733165" y3="-0.00948389" z3="5.96049205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81732528" y3="-1.14958646" z3="8.21549222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80307417" y3="-1.51697555" z3="7.87593968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95597242" y3="-0.75972084" z3="9.24833311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84877223" y3="-2.342906" z3="8.29302591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24048979" y3="-3.09440437" z3="9.01087291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8816547" y3="-1.99344572" z3="8.70609638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61898102" y3="-3.01042712" z3="6.93834719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13004894" y3="-2.27975617" z3="6.27021948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59895253" y3="-3.21357424" z3="6.4713145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79364049" y3="-4.29866523" z3="6.97814008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75968808" y3="-4.72920701" z3="5.9590825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30803453" y3="-5.04932703" z3="7.61049104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63760347" y3="-4.11353997" z3="7.48346997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16638321" y3="-3.34883524" z3="6.88575648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65752044" y3="-3.78040987" z3="8.53617498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21579966" y3="-5.05358729" z3="7.41934182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89308693" y3="-0.66558883" z3="5.55013244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40250805" y3="-0.05089885" z3="7.27842882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43317152" y3="0.4309791" z3="7.46374171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35588528" y3="2.04694362" z3="7.96345025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50781518" y3="1.71076553" z3="6.9215329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06133636" y3="2.87588475" z3="8.16057042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6328522" y3="1.20303424" z3="8.62298921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90628877" y3="2.4705288" z3="8.18845581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65191768" y3="3.32411141" z3="7.5354217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.783074" y3="2.83071676" z3="9.22902385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90352886" y3="1.35015499" z3="7.90205117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05112375" y3="0.97222752" z3="6.87312409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0790016" y3="0.49329804" z3="8.57811372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46950495" y3="1.8474537" z3="8.06230644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07525128" y3="2.85719633" z3="7.47764212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98447093" y3="1.53532902" z3="9.02423675">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6654,-1.6179,3.3287;-1.7572,-2.1534,2.365;-2.6654,-1.5249,3.7874;-1.0519,-2.2422,4.0035;-1.0274,-.2441,3.131;-1.6201,.3242,2.3872;-.0179,-.3654,2.6888;-.914,.6071,4.4024;-.3419,1.5192,4.1444;-.3072,.0699,5.1572;-2.2575,1.0211,5.0286;-2.9857,1.2391,4.2257;-2.1249,1.9495,5.6141;-2.9073,-.0095,5.9605;-2.8173,-1.1496,8.2155;-3.8031,-1.517,7.8759;-2.956,-.7597,9.2483;-1.8488,-2.3429,8.293;-2.2405,-3.0944,9.0109;-.8817,-1.9934,8.7061;-1.619,-3.0104,6.9383;-1.13,-2.2798,6.2702;-2.599,-3.2136,6.4713;-.7936,-4.2987,6.9781;-.7597,-4.7292,5.9591;-1.308,-5.0493,7.6105;.6376,-4.1135,7.4835;1.1664,-3.3488,6.8858;.6575,-3.7804,8.5362;1.2158,-5.0536,7.4193;-3.8931,-.6656,5.5501;-2.4025,-.0509,7.2784;-1.4332,.431,7.4637;-7.3559,2.0469,7.9635;-7.5078,1.7108,6.9215;-8.0613,2.8759,8.1606;-7.6329,1.203,8.623;-5.9063,2.4705,8.1885;-5.6519,3.3241,7.5354;-5.7831,2.8307,9.229;-4.9035,1.3502,7.9021;-5.0511,.9722,6.8731;-5.079,.4933,8.5781;-3.4695,1.8475,8.0623;-3.0753,2.8572,7.4776;-2.9845,1.5353,9.0242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722167341036</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">0.000680576105 0.000168839195 0.030370702889 0.008421346354</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="132">-0.007205864 -0.000173660 -0.000017711 0.000159770 0.000244831 0.000541320 0.000797455 0.001210410 0.001445726 0.001986521 0.002197609 0.002716380 0.003310392 0.003766872 0.004985680 0.005793194 0.005918730 0.007078465 0.007665279 0.008679052 0.009864180 0.011193162 0.013198691 0.015212016 0.015762785 0.019605978 0.022529468 0.024950743 0.026104790 0.031903444 0.033067589 0.033759336 0.034122545 0.036152765 0.037327991 0.043514408 0.045024412 0.045095167 0.047194888 0.049594266 0.050234545 0.051113737 0.052324731 0.053117115 0.053802886 0.054341670 0.056925422 0.057867787 0.065994133 0.069022730 0.070303112 0.071413105 0.072649896 0.074144473 0.076905403 0.078302285 0.078747315 0.081229858 0.082964246 0.087550011 0.091654560 0.096728789 0.099114929 0.107741676 0.108426407 0.110786299 0.113469599 0.115828229 0.117246362 0.131554964 0.134048323 0.137489514 0.138011402 0.145329678 0.146271196 0.148725847 0.161811390 0.169125761 0.170563421 0.171412103 0.175178283 0.180291593 0.193858217 0.205189703 0.211728965 0.214162853 0.219440664 0.236020075 0.253725082 0.255079997 0.305390040 0.317350140 0.349049425 0.375940197 0.415199417 0.450956624 0.502686626 0.537597125 0.566212664 0.597276986 0.628089509 0.637902972 0.675252591 0.734911124 0.742550538 0.746515700 0.753757113 0.765817520 0.770387957 0.783359134 0.785306410 0.785863487 0.791736185 0.803128572 0.805488981 0.815264452 0.821130008 0.835746991 0.849988575 0.858749262 0.860602523 0.870353703 0.885321705 0.890217327 0.898037911 0.903127656 0.911711734 0.920491747 0.925152625 0.976693995 1.384605220 1.452623625</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67162443" y3="-1.61739881" z3="3.32785845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76338588" y3="-2.15416505" z3="2.36514824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67154929" y3="-1.52299437" z3="3.78582927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05935888" y3="-2.24140669" z3="4.00358757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03266179" y3="-0.24405832" z3="3.12878407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62412124" y3="0.32353058" z3="2.38410946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02336146" y3="-0.36680229" z3="2.68773554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91866955" y3="0.60943492" z3="4.39826048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34786864" y3="1.52174792" z3="4.13786114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31039261" y3="0.07402222" z3="5.15299409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26134083" y3="1.02278368" z3="5.02581447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99072009" y3="1.23800931" z3="4.22377737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12927587" y3="1.9521983" z3="5.60904794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90749553" y3="-0.00773517" z3="5.9603477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81103163" y3="-1.14641892" z3="8.21504661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79638052" y3="-1.51574808" z3="7.87687604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94888953" y3="-0.75761274" z3="9.2484361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84021707" y3="-2.33759604" z3="8.29014213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23417029" y3="-3.09275745" z3="9.00323335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87504167" y3="-1.98882605" z3="8.70875181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60389924" y3="-2.99863619" z3="6.93238807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09967824" y3="-2.26899763" z3="6.27354308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58203615" y3="-3.1875417" z3="6.4540808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79313806" y3="-4.29623507" z3="6.97211237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74877886" y3="-4.71796473" z3="5.9498459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32504669" y3="-5.04693213" z3="7.59044703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63269385" y3="-4.13142915" z3="7.50028113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18081428" y3="-3.36912891" z3="6.91565643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63948588" y3="-3.80542537" z3="8.55519709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19987819" y3="-5.07846485" z3="7.4389588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8918168" y3="-0.66694347" z3="5.5520393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40081712" y3="-0.04682247" z3="7.27744875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43229835" y3="0.43805578" z3="7.46096045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35683158" y3="2.04308275" z3="7.96284367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50617536" y3="1.70618731" z3="6.92089134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06395322" y3="2.87059582" z3="8.15907306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63334816" y3="1.19929204" z3="8.6222154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90826782" y3="2.46826428" z3="8.18975702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65425264" y3="3.32139897" z3="7.53689587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78773851" y3="2.82997921" z3="9.23029702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90311267" y3="1.34968698" z3="7.90485689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05169861" y3="0.96947953" z3="6.877063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07598356" y3="0.49365993" z3="8.58201593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4697223" y3="1.84981171" z3="8.06289107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07685739" y3="2.85913608" z3="7.4782279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98383293" y3="1.53814054" z3="9.02425907">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6716,-1.6174,3.3279;-1.7634,-2.1542,2.3651;-2.6715,-1.523,3.7858;-1.0594,-2.2414,4.0036;-1.0327,-.2441,3.1288;-1.6241,.3235,2.3841;-.0234,-.3668,2.6877;-.9187,.6094,4.3983;-.3479,1.5217,4.1379;-.3104,.074,5.153;-2.2613,1.0228,5.0258;-2.9907,1.238,4.2238;-2.1293,1.9522,5.609;-2.9075,-.0077,5.9603;-2.811,-1.1464,8.215;-3.7964,-1.5157,7.8769;-2.9489,-.7576,9.2484;-1.8402,-2.3376,8.2901;-2.2342,-3.0928,9.0032;-.875,-1.9888,8.7088;-1.6039,-2.9986,6.9324;-1.0997,-2.269,6.2735;-2.582,-3.1875,6.4541;-.7931,-4.2962,6.9721;-.7488,-4.718,5.9498;-1.325,-5.0469,7.5904;.6327,-4.1314,7.5003;1.1808,-3.3691,6.9157;.6395,-3.8054,8.5552;1.1999,-5.0785,7.439;-3.8918,-.6669,5.552;-2.4008,-.0468,7.2774;-1.4323,.4381,7.461;-7.3568,2.0431,7.9628;-7.5062,1.7062,6.9209;-8.064,2.8706,8.1591;-7.6333,1.1993,8.6222;-5.9083,2.4683,8.1898;-5.6543,3.3214,7.5369;-5.7877,2.83,9.2303;-4.9031,1.3497,7.9049;-5.0517,.9695,6.8771;-5.076,.4937,8.582;-3.4697,1.8498,8.0629;-3.0769,2.8591,7.4782;-2.9838,1.5381,9.0243;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722165801140</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">0.001269268757 0.000239940565 0.031785594249 0.008427852757</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="132">-0.007176187 0.000002924 0.000129686 0.000189102 0.000249140 0.000545018 0.000787851 0.001003298 0.001414075 0.001982151 0.002156503 0.002556294 0.003302829 0.003772370 0.004949697 0.005796934 0.005882349 0.007060644 0.007630405 0.008679265 0.009835059 0.011153351 0.013200812 0.015209779 0.015752915 0.019604650 0.022528921 0.024953089 0.026104925 0.031902469 0.033068020 0.033756149 0.034121437 0.036153815 0.037337103 0.043505739 0.045019866 0.045091132 0.047194231 0.049593994 0.050243350 0.051114173 0.052326505 0.053116738 0.053796277 0.054344702 0.056925358 0.057840433 0.065991065 0.069026155 0.070298016 0.071408574 0.072651469 0.074146796 0.076908677 0.078275828 0.078754582 0.081216946 0.082953011 0.087550125 0.091654620 0.096730257 0.099116087 0.107731639 0.108430228 0.110789780 0.113469712 0.115828377 0.117244424 0.131554730 0.134047720 0.137490591 0.138012328 0.145347170 0.146275363 0.148725334 0.161813067 0.169128236 0.170563338 0.171408347 0.175177124 0.180304112 0.193861008 0.205178561 0.211542508 0.214203954 0.219406347 0.236026900 0.253556980 0.254863731 0.305387807 0.317329024 0.349042131 0.375937343 0.415202922 0.450964644 0.502690133 0.537600825 0.566216618 0.597295210 0.628092732 0.637865809 0.675251077 0.734879287 0.742545843 0.746516726 0.753758142 0.765820004 0.770390820 0.783371084 0.785305748 0.785873097 0.791742817 0.803128288 0.805488741 0.815262104 0.821014635 0.835747439 0.849982148 0.858739779 0.860603493 0.870352768 0.885326435 0.890218950 0.898026201 0.903130014 0.911675011 0.920517631 0.925151133 0.976668468 1.384673254 1.452626712</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65947974" y3="-1.61843565" z3="3.32846572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74832498" y3="-2.15480351" z3="2.36503358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66074794" y3="-1.52572493" z3="3.78433749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04759983" y3="-2.24194798" z3="4.00519936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02187409" y3="-0.24424936" z3="3.13171597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61201857" y3="0.32285462" z3="2.38548482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01100652" y3="-0.36542809" z3="2.69344316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91316033" y3="0.60849456" z3="4.40217828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34200649" y3="1.52133146" z3="4.14450488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30737777" y3="0.07301452" z3="5.15887875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25862803" y3="1.02048854" z3="5.02488961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98575213" y3="1.23446551" z3="4.22034842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12928932" y3="1.95054882" z3="5.6079668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90731488" y3="-0.00969967" z3="5.95823998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81477985" y3="-1.14716107" z3="8.21455013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80075294" y3="-1.51513913" z3="7.87691073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95199398" y3="-0.75622634" z3="9.24711056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84628799" y3="-2.34013034" z3="8.29206634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23647627" y3="-3.08986913" z3="9.01272449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87802766" y3="-1.98996783" z3="8.70177454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62038427" y3="-3.01045211" z3="6.93772015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13146384" y3="-2.28185955" z3="6.26715648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60198816" y3="-3.21254382" z3="6.47325798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79743588" y3="-4.30012791" z3="6.97770478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76325987" y3="-4.73053178" z3="5.95885228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31350862" y3="-5.04981566" z3="7.6095903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63343504" y3="-4.11776957" z3="7.48409138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16470515" y3="-3.35392239" z3="6.88720168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65226532" y3="-3.78495135" z3="8.53652265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20934479" y3="-5.0591711" z3="7.42021974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89221156" y3="-0.66746974" z3="5.54851359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40149567" y3="-0.04977927" z3="7.27559844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43328713" y3="0.43456911" z3="7.4604126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3584618" y3="2.04424863" z3="7.97024859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51323281" y3="1.71000047" z3="6.92854271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06501606" y3="2.87112024" z3="8.17180961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63128372" y3="1.19905804" z3="8.62885805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90896802" y3="2.46986573" z3="8.1910974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65835351" y3="3.32407028" z3="7.5387194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78413211" y3="2.83021125" z3="9.23159182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90408224" y3="1.35191484" z3="7.90152199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05252223" y3="0.97431118" z3="6.87261157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0765327" y3="0.49428684" z3="8.57668713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47110729" y3="1.85195773" z3="8.05968304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07816483" y3="2.86056721" z3="7.47332242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98392749" y3="1.54025394" z3="9.02052884">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6595,-1.6184,3.3285;-1.7483,-2.1548,2.365;-2.6607,-1.5257,3.7843;-1.0476,-2.2419,4.0052;-1.0219,-.2442,3.1317;-1.612,.3229,2.3855;-.011,-.3654,2.6934;-.9132,.6085,4.4022;-.342,1.5213,4.1445;-.3074,.073,5.1589;-2.2586,1.0205,5.0249;-2.9858,1.2345,4.2203;-2.1293,1.9505,5.608;-2.9073,-.0097,5.9582;-2.8148,-1.1472,8.2146;-3.8008,-1.5151,7.8769;-2.952,-.7562,9.2471;-1.8463,-2.3401,8.2921;-2.2365,-3.0899,9.0127;-.878,-1.99,8.7018;-1.6204,-3.0105,6.9377;-1.1315,-2.2819,6.2672;-2.602,-3.2125,6.4733;-.7974,-4.3001,6.9777;-.7633,-4.7305,5.9589;-1.3135,-5.0498,7.6096;.6334,-4.1178,7.4841;1.1647,-3.3539,6.8872;.6523,-3.785,8.5365;1.2093,-5.0592,7.4202;-3.8922,-.6675,5.5485;-2.4015,-.0498,7.2756;-1.4333,.4346,7.4604;-7.3585,2.0442,7.9702;-7.5132,1.71,6.9285;-8.065,2.8711,8.1718;-7.6313,1.1991,8.6289;-5.909,2.4699,8.1911;-5.6584,3.3241,7.5387;-5.7841,2.8302,9.2316;-4.9041,1.3519,7.9015;-5.0525,.9743,6.8726;-5.0765,.4943,8.5767;-3.4711,1.852,8.0597;-3.0782,2.8606,7.4733;-2.9839,1.5403,9.0205;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722168862714</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">0.000557495908 0.000072935123 0.026071896853 0.008423658682</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="132">-0.007169844 -0.000162276 0.000047369 0.000136501 0.000249980 0.000526158 0.000771004 0.000942305 0.001420000 0.001970578 0.002063087 0.002459850 0.003295486 0.003770559 0.004960521 0.005797503 0.005887771 0.007062367 0.007628445 0.008682124 0.009845525 0.011142234 0.013206618 0.015210740 0.015756614 0.019606021 0.022552353 0.024961545 0.026104843 0.031904016 0.033068932 0.033768069 0.034123277 0.036156668 0.037348015 0.043513262 0.045018593 0.045087168 0.047195150 0.049592870 0.050251022 0.051114692 0.052330264 0.053119052 0.053806712 0.054347039 0.056925551 0.057836642 0.066013823 0.069031030 0.070298685 0.071405137 0.072649607 0.074150224 0.076912336 0.078293207 0.078759240 0.081228584 0.082952864 0.087546954 0.091656570 0.096730484 0.099116231 0.107732974 0.108432595 0.110791672 0.113469349 0.115828848 0.117244198 0.131554996 0.134049809 0.137491976 0.138011936 0.145357176 0.146282226 0.148727843 0.161819366 0.169128253 0.170562680 0.171410920 0.175178623 0.180312923 0.193862459 0.205214849 0.211511967 0.214238303 0.219410100 0.236035839 0.253528154 0.254858449 0.305385685 0.317320211 0.349044184 0.375930982 0.415202768 0.450973924 0.502692886 0.537611792 0.566217539 0.597300217 0.628096678 0.637862463 0.675246102 0.734869033 0.742543666 0.746513760 0.753758160 0.765819739 0.770390895 0.783378093 0.785310931 0.785888681 0.791757054 0.803128009 0.805488562 0.815267393 0.820994430 0.835747750 0.849984975 0.858729915 0.860603118 0.870352549 0.885327224 0.890223758 0.898020479 0.903129255 0.911691600 0.920616916 0.925152761 0.976681674 1.384685422 1.452651488</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64443146" y3="-1.61707212" z3="3.33125866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7294337" y3="-2.1564966" z3="2.36907268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6469799" y3="-1.52827491" z3="3.78544388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03020935" y3="-2.23567338" z3="4.01053602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01324943" y3="-0.24035077" z3="3.13160172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60478009" y3="0.32140947" z3="2.38201591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0004555" y3="-0.35796422" z3="2.69590798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91264764" y3="0.61675452" z3="4.40005375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34630726" y3="1.53230941" z3="4.14148962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3056792" y3="0.08700013" z3="5.16002009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2627164" y3="1.02220996" z3="5.01729888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98939739" y3="1.22853235" z3="4.20996459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14126798" y3="1.95542504" z3="5.59752726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90773136" y3="-0.00780253" z3="5.95333535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81027483" y3="-1.13975291" z3="8.21253888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7983338" y3="-1.50697591" z3="7.87942699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9430346" y3="-0.74633215" z3="9.24481576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84363489" y3="-2.33454875" z3="8.28921876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23416828" y3="-3.08296534" z3="9.01105743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87390573" y3="-1.98624783" z3="8.69714424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62095127" y3="-3.00629901" z3="6.93526179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12485995" y3="-2.28146967" z3="6.26599825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60322771" y3="-3.19971645" z3="6.46882389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80871655" y3="-4.30283855" z3="6.9768056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77417905" y3="-4.7324917" z3="5.95776093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33333419" y3="-5.04903213" z3="7.60593236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62155728" y3="-4.13288685" z3="7.48909947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16227955" y3="-3.37395946" z3="6.89425474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63847595" y3="-3.79958817" z3="8.54134698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18939459" y3="-5.07937531" z3="7.42859713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89325305" y3="-0.66726214" z3="5.54700298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39935281" y3="-0.04431758" z3="7.27002115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4313046" y3="0.44128476" z3="7.45199327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35973626" y3="2.03314754" z3="7.98525154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52125437" y3="1.68765615" z3="6.94778067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06729614" y3="2.85991934" z3="8.18356952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62482627" y3="1.19325229" z3="8.65492995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91034356" y3="2.4667403" z3="8.19098494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66785432" y3="3.31660245" z3="7.5280212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77795548" y3="2.83485562" z3="9.22693993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90421949" y3="1.34987397" z3="7.90323764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05668814" y3="0.96549233" z3="6.87780229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07059103" y3="0.49656388" z3="8.58631825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.4719554" y3="1.85592337" z3="8.05114573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08667252" y3="2.86411538" z3="7.45821221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97846527" y3="1.5510824" z3="9.01106739">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6444,-1.6171,3.3313;-1.7294,-2.1565,2.3691;-2.647,-1.5283,3.7854;-1.0302,-2.2357,4.0105;-1.0132,-.2404,3.1316;-1.6048,.3214,2.382;-.0005,-.358,2.6959;-.9126,.6168,4.4001;-.3463,1.5323,4.1415;-.3057,.087,5.16;-2.2627,1.0222,5.0173;-2.9894,1.2285,4.21;-2.1413,1.9554,5.5975;-2.9077,-.0078,5.9533;-2.8103,-1.1398,8.2125;-3.7983,-1.507,7.8794;-2.943,-.7463,9.2448;-1.8436,-2.3345,8.2892;-2.2342,-3.083,9.0111;-.8739,-1.9862,8.6971;-1.621,-3.0063,6.9353;-1.1249,-2.2815,6.266;-2.6032,-3.1997,6.4688;-.8087,-4.3028,6.9768;-.7742,-4.7325,5.9578;-1.3333,-5.049,7.6059;.6216,-4.1329,7.4891;1.1623,-3.374,6.8943;.6385,-3.7996,8.5413;1.1894,-5.0794,7.4286;-3.8933,-.6673,5.547;-2.3994,-.0443,7.27;-1.4313,.4413,7.452;-7.3597,2.0331,7.9853;-7.5213,1.6877,6.9478;-8.0673,2.8599,8.1836;-7.6248,1.1933,8.6549;-5.9103,2.4667,8.191;-5.6679,3.3166,7.528;-5.778,2.8349,9.2269;-4.9042,1.3499,7.9032;-5.0567,.9655,6.8778;-5.0706,.4966,8.5863;-3.472,1.8559,8.0511;-3.0867,2.8641,7.4582;-2.9785,1.5511,9.0111;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164763275</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">0.001651723133 0.000243263370 0.040993053798 0.008544919044</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="132">-0.007170950 -0.000246024 0.000067441 0.000181853 0.000252098 0.000511678 0.000780481 0.000940859 0.001424202 0.001971598 0.002084171 0.002453945 0.003294218 0.003769672 0.004978442 0.005801913 0.005889292 0.007062823 0.007628004 0.008683331 0.009852057 0.011142081 0.013212054 0.015210782 0.015759117 0.019605848 0.022564287 0.024967522 0.026105567 0.031905644 0.033068227 0.033768773 0.034123325 0.036157218 0.037348042 0.043518543 0.045018668 0.045088036 0.047195117 0.049593380 0.050257361 0.051114684 0.052330007 0.053119287 0.053812440 0.054349345 0.056927658 0.057836203 0.066055562 0.069031593 0.070298992 0.071405579 0.072650280 0.074154334 0.076912299 0.078320097 0.078766306 0.081237431 0.082953415 0.087547701 0.091656546 0.096731276 0.099116787 0.107743594 0.108432588 0.110792404 0.113469356 0.115828840 0.117244079 0.131555571 0.134049728 0.137492255 0.138013805 0.145364432 0.146296136 0.148730587 0.161823857 0.169132481 0.170562655 0.171413780 0.175178660 0.180315034 0.193864586 0.205231342 0.211530859 0.214249432 0.219417666 0.236036492 0.253541974 0.254872857 0.305398129 0.317327453 0.349045485 0.375931650 0.415205115 0.450974316 0.502693190 0.537647606 0.566218223 0.597307374 0.628101065 0.637870146 0.675246116 0.734870348 0.742543608 0.746517289 0.753758614 0.765822685 0.770391090 0.783387235 0.785315362 0.785891095 0.791806097 0.803128453 0.805488843 0.815271788 0.820994429 0.835748058 0.849985101 0.858730271 0.860603925 0.870352799 0.885325330 0.890226128 0.898020368 0.903130464 0.911692372 0.920804795 0.925158762 0.976698564 1.384698808 1.452729468</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65059363" y3="-1.61727854" z3="3.32795272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73394095" y3="-2.15875953" z3="2.36714116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65336992" y3="-1.52809218" z3="3.78064172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03732018" y3="-2.23402146" z3="4.00934935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02029492" y3="-0.24056853" z3="3.12604407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61240764" y3="0.320018" z3="2.37653509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00830572" y3="-0.3581306" z3="2.68975658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91765626" y3="0.61814487" z3="4.3928957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3525177" y3="1.53361666" z3="4.13146643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30852527" y3="0.0898298" z3="5.15191965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26593076" y3="1.02361781" z3="5.01371107">
                           <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">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">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>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75788417" y3="-4.71954928" z3="5.95020052">
                           <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>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89125367" y3="-0.66912691" z3="5.54566061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39829143" y3="-0.04277824" z3="7.26731688">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43044963" y3="0.44388628" z3="7.4483015">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">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">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.67018643" y3="3.31840731" z3="7.53952111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78092288" y3="2.831453" z3="9.23422734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90137745" y3="1.35177881" z3="7.90348694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05330661" y3="0.96952933" z3="6.87637968">
                           <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="a44" x3="-3.46996269" y3="1.8585247" z3="8.05180677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08430758" y3="2.86647627" z3="7.45995683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97570319" y3="1.55164509" z3="9.01056402">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6506,-1.6173,3.328;-1.7339,-2.1588,2.3671;-2.6534,-1.5281,3.7806;-1.0373,-2.234,4.0093;-1.0203,-.2406,3.126;-1.6124,.32,2.3765;-.0083,-.3581,2.6898;-.9177,.6181,4.3929;-.3525,1.5336,4.1315;-.3085,.0898,5.1519;-2.2659,1.0236,5.0137;-2.9943,1.2291,4.2082;-2.1429,1.9569,5.593;-2.9079,-.0069,5.9513;-2.8079,-1.1386,8.2097;-3.7945,-1.5075,7.8751;-2.9429,-.7459,9.2419;-1.84,-2.3319,8.287;-2.2352,-3.0844,9.0022;-.8735,-1.985,8.7038;-1.6071,-2.9964,6.9307;-1.0972,-2.2713,6.2716;-2.5855,-3.1792,6.4516;-.8057,-4.2995,6.9731;-.7579,-4.7195,5.9502;-1.3469,-5.0475,7.5863;.6174,-4.1457,7.5114;1.1728,-3.3826,6.9352;.6195,-3.8263,8.5686;1.1801,-5.0951,7.4474;-3.8913,-.6691,5.5457;-2.3983,-.0428,7.2673;-1.4304,.4439,7.4483;-7.3593,2.0299,7.9874;-7.5198,1.6908,6.9486;-8.0701,2.8528,8.1911;-7.6216,1.1855,8.6507;-5.9108,2.465,8.1957;-5.6702,3.3184,7.5395;-5.7809,2.8315,9.2342;-4.9014,1.3518,7.9035;-5.0533,.9695,6.8764;-5.066,.4956,8.5815;-3.47,1.8585,8.0518;-3.0843,2.8665,7.46;-2.9757,1.5516,9.0106;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722161230837</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">0.002120380719 0.000298238857 0.032052029753 0.008486684648</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="132">-0.007156805 -0.000291143 0.000081204 0.000202942 0.000251197 0.000527232 0.000764207 0.000881601 0.001450914 0.001972965 0.002139704 0.002441569 0.003299966 0.003767649 0.005009228 0.005808686 0.005900012 0.007060950 0.007623587 0.008679942 0.009856974 0.011129890 0.013223678 0.015210589 0.015769339 0.019605750 0.022585823 0.024977161 0.026109375 0.031907377 0.033072077 0.033770571 0.034123135 0.036156974 0.037348308 0.043522084 0.045017697 0.045088983 0.047195382 0.049592260 0.050263818 0.051114844 0.052332404 0.053118357 0.053819733 0.054361773 0.056928974 0.057846509 0.066129837 0.069033551 0.070302961 0.071411084 0.072654565 0.074160927 0.076913137 0.078421426 0.078786403 0.081248288 0.082955905 0.087547871 0.091656708 0.096735614 0.099117112 0.107782651 0.108433207 0.110792985 0.113470720 0.115830747 0.117242873 0.131558893 0.134049355 0.137492032 0.138018914 0.145369449 0.146323720 0.148732741 0.161827153 0.169146103 0.170565356 0.171418674 0.175185344 0.180310403 0.193864638 0.205253299 0.211573843 0.214283296 0.219420002 0.236040095 0.253531002 0.254899413 0.305444358 0.317334717 0.349064838 0.375928150 0.415203353 0.450980829 0.502695756 0.537667951 0.566219459 0.597310337 0.628103824 0.637872379 0.675243371 0.734875458 0.742547450 0.746522682 0.753759303 0.765825060 0.770391301 0.783415899 0.785327200 0.785891135 0.791925042 0.803128182 0.805490137 0.815282160 0.820986086 0.835748800 0.849986885 0.858726191 0.860609420 0.870355565 0.885326051 0.890229208 0.898018525 0.903133017 0.911696248 0.921246880 0.925185008 0.976718077 1.384700074 1.452840111</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66014986" y3="-1.61396865" z3="3.32248101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74434908" y3="-2.15524408" z3="2.3609532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66411178" y3="-1.51866182" z3="3.77277639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05219357" y3="-2.234182" z3="4.00605636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02105622" y3="-0.24091955" z3="3.12235416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6083368" y3="0.32325117" z3="2.37139468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00835318" y3="-0.36436028" z3="2.6883536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91735382" y3="0.61695161" z3="4.38985739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34903874" y3="1.53085445" z3="4.12992346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31108662" y3="0.08626444" z3="5.1495694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26550214" y3="1.02598514" z3="5.00834485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91284642" y3="-0.00323841" z3="5.94361904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81377538" y3="-1.1423695" z3="8.19860652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79734748" y3="-1.513713" z3="7.85747961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95630338" y3="-0.75144132" z3="9.23057636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84219991" y3="-2.33243288" z3="8.28138793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24124724" y3="-3.08793462" z3="8.99133696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88067492" y3="-1.98322492" z3="8.70801989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59371976" y3="-2.99308176" z3="6.92559507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07405164" y3="-2.2669717" z3="6.2749442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79573254" y3="-4.29815517" z3="6.97442742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73354105" y3="-4.7145013" z3="5.95101158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.34750823" y3="-5.04711416" z3="7.57691305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61950038" y3="-4.14989883" z3="7.53425987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1872941" y3="-3.38896843" z3="6.966952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.60522986" y3="-3.83067559" z3="8.59095862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.17939522" y3="-5.10154522" z3="7.47946119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90186791" y3="-0.65795731" z3="5.53758856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40221708" y3="-0.0443352" z3="7.25953237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43257609" y3="0.4383858" z3="7.44079378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35827442" y3="2.03149973" z3="8.00026127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52337642" y3="1.68922377" z3="6.96227516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0655668" y3="2.85676501" z3="8.20438767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61992119" y3="1.18917796" z3="8.66828152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90853672" y3="2.46527066" z3="8.20140883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66976397" y3="3.31828114" z3="7.54112956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77185428" y3="2.82769522" z3="9.2383688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90324459" y3="1.35011204" z3="7.90348143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06010174" y3="0.97169641" z3="6.87683085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06670173" y3="0.49346038" z3="8.58340074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47045475" y3="1.85569857" z3="8.04738953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08737145" y3="2.86507044" z3="7.45480199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97348604" y3="1.54895613" z3="9.00503022">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6601,-1.614,3.3225;-1.7443,-2.1552,2.361;-2.6641,-1.5187,3.7728;-1.0522,-2.2342,4.0061;-1.0211,-.2409,3.1224;-1.6083,.3233,2.3714;-.0084,-.3644,2.6884;-.9174,.617,4.3899;-.349,1.5309,4.1299;-.3111,.0863,5.1496;-2.2655,1.026,5.0083;-2.992,1.2355,4.2019;-2.1408,1.958,5.5896;-2.9128,-.0032,5.9436;-2.8138,-1.1424,8.1986;-3.7973,-1.5137,7.8575;-2.9563,-.7514,9.2306;-1.8422,-2.3324,8.2814;-2.2412,-3.0879,8.9913;-.8807,-1.9832,8.708;-1.5937,-2.9931,6.9256;-1.0741,-2.267,6.2749;-2.5668,-3.1727,6.4338;-.7957,-4.2982,6.9744;-.7335,-4.7145,5.951;-1.3475,-5.0471,7.5769;.6195,-4.1499,7.5343;1.1873,-3.389,6.967;.6052,-3.8307,8.591;1.1794,-5.1015,7.4795;-3.9019,-.658,5.5376;-2.4022,-.0443,7.2595;-1.4326,.4384,7.4408;-7.3583,2.0315,8.0003;-7.5234,1.6892,6.9623;-8.0656,2.8568,8.2044;-7.6199,1.1892,8.6683;-5.9085,2.4653,8.2014;-5.6698,3.3183,7.5411;-5.7719,2.8277,9.2384;-4.9032,1.3501,7.9035;-5.0601,.9717,6.8768;-5.0667,.4935,8.5834;-3.4705,1.8557,8.0474;-3.0874,2.8651,7.4548;-2.9735,1.549,9.005;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157395075</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">0.002258334859 0.000354213113 0.025742344595 0.008505149582</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="132">-0.007165237 -0.000200105 0.000082422 0.000238900 0.000255680 0.000521860 0.000766571 0.000888684 0.001463816 0.001978376 0.002143843 0.002445511 0.003300178 0.003768230 0.005037541 0.005808762 0.005918638 0.007062664 0.007623906 0.008680974 0.009863559 0.011130561 0.013241310 0.015211044 0.015780560 0.019606293 0.022603303 0.024986423 0.026116499 0.031909164 0.033075457 0.033770478 0.034123116 0.036156874 0.037348353 0.043524062 0.045018767 0.045091778 0.047198063 0.049594252 0.050264518 0.051115511 0.052332606 0.053118509 0.053830030 0.054381021 0.056928473 0.057843481 0.066190162 0.069043030 0.070302512 0.071414334 0.072655419 0.074171886 0.076915389 0.078513774 0.078828063 0.081264484 0.082970402 0.087548725 0.091660891 0.096738272 0.099118484 0.107826539 0.108445790 0.110794230 0.113470796 0.115830873 0.117242976 0.131560541 0.134049483 0.137493791 0.138022016 0.145373193 0.146349596 0.148733093 0.161832243 0.169159014 0.170573908 0.171435153 0.175187341 0.180314412 0.193867171 0.205275965 0.211571034 0.214280722 0.219453957 0.236075651 0.253602186 0.254896406 0.305455857 0.317360682 0.349070591 0.375943342 0.415207038 0.450994058 0.502696838 0.537705954 0.566220194 0.597312164 0.628103875 0.637896231 0.675246531 0.734909959 0.742549511 0.746523681 0.753763542 0.765825666 0.770397745 0.783441264 0.785327938 0.785903258 0.792032301 0.803128623 0.805491030 0.815282241 0.821000823 0.835749056 0.849995699 0.858732637 0.860619172 0.870355723 0.885325704 0.890229339 0.898018818 0.903154744 0.911700282 0.921677679 0.925196984 0.976770025 1.384709751 1.453037821</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67910006" y3="-1.61272838" z3="3.31462175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7645035" y3="-2.1520611" z3="2.3528564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68238742" y3="-1.51270967" z3="3.76371483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07578941" y3="-2.23687423" z3="3.99815266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03262711" y3="-0.24290745" z3="3.11648616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61879862" y3="0.32695623" z3="2.3691301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02223262" y3="-0.37098074" z3="2.67899853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91874089" y3="0.61069877" z3="4.38596046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34491079" y3="1.52139787" z3="4.12649801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31324156" y3="0.07366858" z3="5.1418602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26148611" y3="1.02753568" z3="5.01141741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98893278" y3="1.24660616" z3="4.20841382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1269347" y3="1.9557502" z3="5.59634375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91231403" y3="-0.00280702" z3="5.94325058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81872231" y3="-1.14909803" z3="8.19416914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7998525" y3="-1.52138708" z3="7.84668224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96789111" y3="-0.76013764" z3="9.22613963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84481843" y3="-2.337073" z3="8.28051161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24751584" y3="-3.09650623" z3="8.98407118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88782284" y3="-1.9868705" z3="8.71645101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58281888" y3="-2.99200688" z3="6.92466978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05929415" y3="-2.26246904" z3="6.28133567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55078425" y3="-3.1725407" z3="6.42379981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78205671" y3="-4.29508079" z3="6.97647191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.70889526" y3="-4.70794402" z3="5.95211015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33786845" y3="-5.047287" z3="7.5708897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6270251" y3="-4.14498838" z3="7.55078397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19751732" y3="-3.37986716" z3="6.99269435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.60222796" y3="-3.8304541" z3="8.60914548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19029367" y3="-5.09447527" z3="7.49668144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90004926" y3="-0.65589859" z3="5.53312185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40333202" y3="-0.04967879" z3="7.25878541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43379954" y3="0.43212607" z3="7.44359329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35757851" y3="2.03730015" z3="7.9965846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52216708" y3="1.70761572" z3="6.95496232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06522746" y3="2.86094997" z3="8.20908891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62066757" y3="1.18780587" z3="8.65350238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90723146" y3="2.46662486" z3="8.20458051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6659449" y3="3.32528675" z3="7.55476084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77300849" y3="2.82338579" z3="9.24604187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90201175" y3="1.35296893" z3="7.90004686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05544886" y3="0.98140232" z3="6.86906191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0688562" y3="0.49031496" z3="8.56937614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46945295" y3="1.85428278" z3="8.05298099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07909095" y3="2.86356512" z3="7.46734182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97682554" y3="1.53904525" z3="9.00974679">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6791,-1.6127,3.3146;-1.7645,-2.1521,2.3529;-2.6824,-1.5127,3.7637;-1.0758,-2.2369,3.9982;-1.0326,-.2429,3.1165;-1.6188,.327,2.3691;-.0222,-.371,2.679;-.9187,.6107,4.386;-.3449,1.5214,4.1265;-.3132,.0737,5.1419;-2.2615,1.0275,5.0114;-2.9889,1.2466,4.2084;-2.1269,1.9558,5.5963;-2.9123,-.0028,5.9433;-2.8187,-1.1491,8.1942;-3.7999,-1.5214,7.8467;-2.9679,-.7601,9.2261;-1.8448,-2.3371,8.2805;-2.2475,-3.0965,8.9841;-.8878,-1.9869,8.7165;-1.5828,-2.992,6.9247;-1.0593,-2.2625,6.2813;-2.5508,-3.1725,6.4238;-.7821,-4.2951,6.9765;-.7089,-4.7079,5.9521;-1.3379,-5.0473,7.5709;.627,-4.145,7.5508;1.1975,-3.3799,6.9927;.6022,-3.8305,8.6091;1.1903,-5.0945,7.4967;-3.9,-.6559,5.5331;-2.4033,-.0497,7.2588;-1.4338,.4321,7.4436;-7.3576,2.0373,7.9966;-7.5222,1.7076,6.955;-8.0652,2.8609,8.2091;-7.6207,1.1878,8.6535;-5.9072,2.4666,8.2046;-5.6659,3.3253,7.5548;-5.773,2.8234,9.246;-4.902,1.353,7.9;-5.0554,.9814,6.8691;-5.0689,.4903,8.5694;-3.4695,1.8543,8.053;-3.0791,2.8636,7.4673;-2.9768,1.539,9.0097;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157953044</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">0.001867796759 0.000289743096 0.028540778331 0.008523065256</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="132">-0.007174221 -0.000131165 0.000069631 0.000227859 0.000255342 0.000520036 0.000766185 0.000891655 0.001463653 0.001985367 0.002148233 0.002450391 0.003302041 0.003768223 0.005051427 0.005809254 0.005930279 0.007063240 0.007627425 0.008680874 0.009867785 0.011132195 0.013252583 0.015211796 0.015788927 0.019607411 0.022611932 0.024990787 0.026122334 0.031910522 0.033076263 0.033770764 0.034123229 0.036157044 0.037348384 0.043524774 0.045019970 0.045095100 0.047198984 0.049594244 0.050265461 0.051116137 0.052333368 0.053118373 0.053835704 0.054397208 0.056927439 0.057843017 0.066241194 0.069044718 0.070303256 0.071415348 0.072655866 0.074183954 0.076916429 0.078568840 0.078900956 0.081274368 0.082979729 0.087549145 0.091663836 0.096739864 0.099120516 0.107873939 0.108453125 0.110795516 0.113471116 0.115831086 0.117243154 0.131562398 0.134049692 0.137494554 0.138024857 0.145373168 0.146369463 0.148732499 0.161835320 0.169178693 0.170581467 0.171441554 0.175188900 0.180320137 0.193867104 0.205278707 0.211576534 0.214283745 0.219451770 0.236078244 0.253633127 0.254905520 0.305475020 0.317374859 0.349074201 0.375979470 0.415207401 0.451008792 0.502697017 0.537718209 0.566219940 0.597312889 0.628104021 0.637899708 0.675247618 0.734935188 0.742549954 0.746524439 0.753763562 0.765825779 0.770397677 0.783457501 0.785329914 0.785903222 0.792108090 0.803129111 0.805491957 0.815288198 0.821052954 0.835749881 0.849995691 0.858734516 0.860629992 0.870360488 0.885341131 0.890229425 0.898019662 0.903166735 0.911699941 0.922002227 0.925215731 0.976797449 1.384742725 1.453194275</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69216176" y3="-1.61385324" z3="3.31359924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7856862" y3="-2.1496177" z3="2.35004951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6925698" y3="-1.51111071" z3="3.76943433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08681463" y3="-2.24273327" z3="3.99128176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04172478" y3="-0.24561023" z3="3.11681315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62992733" y3="0.32891001" z3="2.37460532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03407714" y3="-0.37574325" z3="2.67339161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91815375" y3="0.60356068" z3="4.38848874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34108154" y3="1.51223921" z3="4.12915165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3120162" y3="0.06145375" z3="5.14023667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25584423" y3="1.02571486" z3="5.02105676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9849717" y3="1.25307538" z3="4.22177468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11343435" y3="1.95058813" z3="5.60938355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90981663" y3="-0.00470503" z3="5.95049881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81931726" y3="-1.15501284" z3="8.19954405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79889665" y3="-1.52820091" z3="7.84933602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97112864" y3="-0.76869108" z3="9.23192406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84349905" y3="-2.34133832" z3="8.28467733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24341256" y3="-3.10141593" z3="8.98901033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88653989" y3="-1.98934185" z3="8.71866762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.58331343" y3="-2.99585916" z3="6.92841543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06766408" y3="-2.26367194" z3="6.28199868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.55244445" y3="-3.18291454" z3="6.4324571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7735478" y3="-4.29354453" z3="6.97690964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.70397374" y3="-4.70703292" z3="5.95299297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31999723" y3="-5.04882724" z3="7.57546898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63775555" y3="-4.13316436" z3="7.54165092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19864198" y3="-3.36387691" z3="6.98001929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.61759917" y3="-3.81898703" z3="8.59962397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20766014" y3="-5.0785515" z3="7.48372844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89850771" y3="-0.65594302" z3="5.53805505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40343713" y3="-0.05307947" z3="7.26726479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43451336" y3="0.42876654" z3="7.45471187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35757756" y3="2.04934286" z3="7.97796345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51520817" y3="1.73124635" z3="6.9311997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06086178" y3="2.87503011" z3="8.19389039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63123826" y3="1.19474218" z3="8.6249616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90684144" y3="2.46859063" z3="8.20278359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65509843" y3="3.33095254" z3="7.56033138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77951627" y3="2.81269003" z3="9.24744983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90500037" y3="1.35218567" z3="7.89704546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05502097" y3="0.98936982" z3="6.86373989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07813938" y3="0.48611545" z3="8.56249873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47136522" y3="1.84882691" z3="8.06032388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07579795" y3="2.86007181" z3="7.47982012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98548684" y3="1.5298103" z3="9.01965789">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6922,-1.6139,3.3136;-1.7857,-2.1496,2.35;-2.6926,-1.5111,3.7694;-1.0868,-2.2427,3.9913;-1.0417,-.2456,3.1168;-1.6299,.3289,2.3746;-.0341,-.3757,2.6734;-.9182,.6036,4.3885;-.3411,1.5122,4.1292;-.312,.0615,5.1402;-2.2558,1.0257,5.0211;-2.985,1.2531,4.2218;-2.1134,1.9506,5.6094;-2.9098,-.0047,5.9505;-2.8193,-1.155,8.1995;-3.7989,-1.5282,7.8493;-2.9711,-.7687,9.2319;-1.8435,-2.3413,8.2847;-2.2434,-3.1014,8.989;-.8865,-1.9893,8.7187;-1.5833,-2.9959,6.9284;-1.0677,-2.2637,6.282;-2.5524,-3.1829,6.4325;-.7735,-4.2935,6.9769;-.704,-4.707,5.953;-1.32,-5.0488,7.5755;.6378,-4.1332,7.5417;1.1986,-3.3639,6.98;.6176,-3.819,8.5996;1.2077,-5.0786,7.4837;-3.8985,-.6559,5.5381;-2.4034,-.0531,7.2673;-1.4345,.4288,7.4547;-7.3576,2.0493,7.978;-7.5152,1.7312,6.9312;-8.0609,2.875,8.1939;-7.6312,1.1947,8.625;-5.9068,2.4686,8.2028;-5.6551,3.331,7.5603;-5.7795,2.8127,9.2474;-4.905,1.3522,7.897;-5.055,.9894,6.8637;-5.0781,.4861,8.5625;-3.4714,1.8488,8.0603;-3.0758,2.8601,7.4798;-2.9855,1.5298,9.0197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722159379166</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">0.001639283382 0.000272506310 0.040038446911 0.008503056812</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="132">-0.007173614 -0.000121711 0.000116756 0.000212465 0.000254341 0.000521320 0.000768477 0.000892340 0.001464653 0.001988803 0.002150596 0.002450846 0.003309831 0.003768344 0.005056838 0.005809205 0.005940394 0.007063363 0.007626237 0.008680758 0.009872685 0.011141862 0.013257108 0.015212328 0.015789728 0.019608351 0.022614504 0.024991569 0.026125256 0.031912397 0.033076367 0.033771571 0.034123461 0.036157149 0.037348694 0.043525202 0.045020942 0.045098298 0.047199508 0.049593774 0.050265910 0.051116395 0.052334619 0.053118977 0.053838004 0.054416212 0.056927027 0.057845713 0.066279543 0.069045672 0.070303572 0.071416040 0.072656300 0.074193367 0.076916456 0.078594973 0.078965530 0.081284831 0.082989841 0.087551318 0.091666059 0.096740227 0.099122005 0.107921959 0.108462718 0.110795714 0.113471270 0.115831349 0.117243555 0.131562987 0.134049721 0.137494261 0.138024914 0.145372695 0.146372873 0.148732033 0.161840080 0.169192754 0.170588598 0.171444458 0.175189292 0.180321277 0.193867474 0.205282351 0.211595220 0.214286043 0.219451717 0.236078464 0.253699603 0.254935565 0.305495033 0.317380309 0.349074572 0.375993872 0.415208073 0.451017932 0.502696940 0.537738828 0.566221148 0.597313125 0.628104205 0.637912116 0.675247650 0.734980264 0.742552202 0.746524364 0.753764509 0.765825929 0.770397701 0.783458920 0.785330927 0.785903530 0.792153649 0.803129898 0.805491978 0.815290663 0.821082214 0.835750205 0.849996315 0.858741796 0.860630650 0.870360968 0.885348147 0.890229850 0.898020411 0.903171095 0.911702747 0.922241412 0.925231064 0.976827162 1.384774297 1.453360295</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68489461" y3="-1.61712841" z3="3.32073162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77835085" y3="-2.15235387" z3="2.35724631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68463998" y3="-1.51787155" z3="3.7782752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07635159" y3="-2.2446905" z3="3.9967105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03883874" y3="-0.24703536" z3="3.12339842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62886176" y3="0.32559598" z3="2.38121805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03100239" y3="-0.37421386" z3="2.67975139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91747102" y3="0.60254104" z3="4.39485063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34116108" y3="1.5117761" z3="4.13588887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31142666" y3="0.06127569" z3="5.14726916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25626979" y3="1.02340509" z3="5.02596635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98480279" y3="1.24861463" z3="4.22581145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11551276" y3="1.9489898" z3="5.61329843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90919028" y3="-0.0071635" z3="5.95597488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81913653" y3="-1.15465872" z3="8.20656775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80141654" y3="-1.52534537" z3="7.86060511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96546506" y3="-0.76735695" z3="9.23948189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8457169" y3="-2.34353021" z3="8.28785969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24198084" y3="-3.10067511" z3="8.99737489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88470318" y3="-1.99217222" z3="8.71354041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59716329" y3="-3.00241628" z3="6.93178535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09391229" y3="-2.2694543" z3="6.27645649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57069789" y3="-3.19786494" z3="6.44775846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7783961" y3="-4.29470994" z3="6.97622468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72263196" y3="-4.7144232" z3="5.95388853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31045574" y3="-5.04963291" z3="7.58854942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64127577" y3="-4.12176967" z3="7.51673186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18839955" y3="-3.35337666" z3="6.93998084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63679336" y3="-3.79972543" z3="8.57267471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21594532" y3="-5.0642193" z3="7.45660436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89544206" y3="-0.66097317" z3="5.54329577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40370813" y3="-0.05370844" z3="7.2729635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43493956" y3="0.42859906" z3="7.46021742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35694687" y3="2.05171782" z3="7.96757577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50998891" y3="1.73280154" z3="6.92076482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06232198" y3="2.87782969" z3="8.17841741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63385363" y3="1.19775852" z3="8.61297718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90689014" y3="2.47060318" z3="8.19814203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65197781" y3="3.33243703" z3="7.55751425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78416133" y3="2.81855757" z3="9.24379707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90421454" y3="1.35360831" z3="7.89800361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0512084" y3="0.98693913" z3="6.86440499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08015179" y3="0.488618" z3="8.56211527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47062296" y3="1.84833431" z3="8.06454868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07160952" y3="2.85836777" z3="7.48578417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98789458" y3="1.52855583" z3="9.02489063">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6849,-1.6171,3.3207;-1.7784,-2.1524,2.3572;-2.6846,-1.5179,3.7783;-1.0764,-2.2447,3.9967;-1.0388,-.247,3.1234;-1.6289,.3256,2.3812;-.031,-.3742,2.6798;-.9175,.6025,4.3949;-.3412,1.5118,4.1359;-.3114,.0613,5.1473;-2.2563,1.0234,5.026;-2.9848,1.2486,4.2258;-2.1155,1.949,5.6133;-2.9092,-.0072,5.956;-2.8191,-1.1547,8.2066;-3.8014,-1.5253,7.8606;-2.9655,-.7674,9.2395;-1.8457,-2.3435,8.2879;-2.242,-3.1007,8.9974;-.8847,-1.9922,8.7135;-1.5972,-3.0024,6.9318;-1.0939,-2.2695,6.2765;-2.5707,-3.1979,6.4478;-.7784,-4.2947,6.9762;-.7226,-4.7144,5.9539;-1.3105,-5.0496,7.5885;.6413,-4.1218,7.5167;1.1884,-3.3534,6.94;.6368,-3.7997,8.5727;1.2159,-5.0642,7.4566;-3.8954,-.661,5.5433;-2.4037,-.0537,7.273;-1.4349,.4286,7.4602;-7.3569,2.0517,7.9676;-7.51,1.7328,6.9208;-8.0623,2.8778,8.1784;-7.6339,1.1978,8.613;-5.9069,2.4706,8.1981;-5.652,3.3324,7.5575;-5.7842,2.8186,9.2438;-4.9042,1.3536,7.898;-5.0512,.9869,6.8644;-5.0802,.4886,8.5621;-3.4706,1.8483,8.0645;-3.0716,2.8584,7.4858;-2.9879,1.5286,9.0249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722163790202</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">0.001622367783 0.000244675726 0.036469785037 0.008512310271</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="132">-0.007156177 -0.000070853 0.000071744 0.000218523 0.000254847 0.000493400 0.000765126 0.000885345 0.001462972 0.001982223 0.002144866 0.002444849 0.003310949 0.003765470 0.005075574 0.005819897 0.005936999 0.007057616 0.007605394 0.008672810 0.009868548 0.011150637 0.013253462 0.015212342 0.015782696 0.019607320 0.022603149 0.024989995 0.026126765 0.031909934 0.033076390 0.033775247 0.034123704 0.036157787 0.037353516 0.043523816 0.045022633 0.045098994 0.047200768 0.049594439 0.050266224 0.051116983 0.052332661 0.053119147 0.053839203 0.054422035 0.056928033 0.057837621 0.066310049 0.069046350 0.070301715 0.071415957 0.072653753 0.074201925 0.076914339 0.078602517 0.078968009 0.081295255 0.082997861 0.087551661 0.091669002 0.096740264 0.099123585 0.107939601 0.108471103 0.110796639 0.113470764 0.115830537 0.117244549 0.131561812 0.134048728 0.137498725 0.138024849 0.145370313 0.146373954 0.148733029 0.161845654 0.169204605 0.170603828 0.171449721 0.175187850 0.180322807 0.193867653 0.205280655 0.211594712 0.214306907 0.219434663 0.236064600 0.253736697 0.254955583 0.305490659 0.317385784 0.349108357 0.375992879 0.415209539 0.451043223 0.502705043 0.537752466 0.566226877 0.597316077 0.628111013 0.637911654 0.675248922 0.735006359 0.742551101 0.746525500 0.753766210 0.765825840 0.770397683 0.783472551 0.785329360 0.785904096 0.792168823 0.803131042 0.805492520 0.815290722 0.821110425 0.835752381 0.849995300 0.858749949 0.860627095 0.870360950 0.885353160 0.890231061 0.898020649 0.903171530 0.911699862 0.922371597 0.925227884 0.976849961 1.384811279 1.453471142</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67047246" y3="-1.61947937" z3="3.32633961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76272163" y3="-2.15480518" z3="2.36258214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67061613" y3="-1.52397791" z3="3.78420294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05914363" y3="-2.24530685" z3="4.00157029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02929731" y3="-0.24698173" z3="3.12943175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61972554" y3="0.32267805" z3="2.38523282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01982811" y3="-0.37071424" z3="2.68846211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91470218" y3="0.60427666" z3="4.40048068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34100368" y3="1.51531581" z3="4.14220915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30893654" y3="0.06608476" z3="5.1553666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25707061" y3="1.02080665" z3="5.02690526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98478981" y3="1.24066812" z3="4.22426673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12227274" y3="1.94859038" z3="5.61244038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9085833" y3="-0.0091799" z3="5.95837491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81845818" y3="-1.1517495" z3="8.21191127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80239301" y3="-1.52088996" z3="7.86976383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96036037" y3="-0.76318507" z3="9.24470023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8477623" y3="-2.34285466" z3="8.29082021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24021848" y3="-3.09577082" z3="9.00705083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88236713" y3="-1.99193474" z3="8.70685017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61291427" y3="-3.0084116" z3="6.93543284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1207582" y3="-2.276807" z3="6.27004421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59169283" y3="-3.21036745" z3="6.46427959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78811467" y3="-4.29700211" z3="6.97625776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7463868" y3="-4.72332268" z3="5.95567895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30741012" y3="-5.05026527" z3="7.60198688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63944299" y3="-4.11387793" z3="7.49340719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17309861" y3="-3.34577682" z3="6.90351106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65060283" y3="-3.78614392" z3="8.5479116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2180118" y3="-5.05360398" z3="7.42912749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89480935" y3="-0.6642851" z3="5.5471475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40376832" y3="-0.05201794" z3="7.27620559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43470716" y3="0.43016546" z3="7.46221165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35680167" y3="2.05081009" z3="7.96486256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50774784" y3="1.72422049" z3="6.92002854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06148222" y3="2.87801201" z3="8.16950525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63477595" y3="1.20156532" z3="8.61665181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90720774" y3="2.47092516" z3="8.19486322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65145262" y3="3.32874722" z3="7.54848061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7853069" y3="2.82242852" z3="9.2378758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90462951" y3="1.35182754" z3="7.90138866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05304845" y3="0.98074693" z3="6.87090504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0797708" y3="0.49137867" z3="8.57336365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47065093" y3="1.84825069" z3="8.06324196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07527512" y3="2.85831201" z3="7.48014824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98569046" y3="1.5333574" z3="9.02440867">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6705,-1.6195,3.3263;-1.7627,-2.1548,2.3626;-2.6706,-1.524,3.7842;-1.0591,-2.2453,4.0016;-1.0293,-.247,3.1294;-1.6197,.3227,2.3852;-.0198,-.3707,2.6885;-.9147,.6043,4.4005;-.341,1.5153,4.1422;-.3089,.0661,5.1554;-2.2571,1.0208,5.0269;-2.9848,1.2407,4.2243;-2.1223,1.9486,5.6124;-2.9086,-.0092,5.9584;-2.8185,-1.1517,8.2119;-3.8024,-1.5209,7.8698;-2.9604,-.7632,9.2447;-1.8478,-2.3429,8.2908;-2.2402,-3.0958,9.0071;-.8824,-1.9919,8.7069;-1.6129,-3.0084,6.9354;-1.1208,-2.2768,6.27;-2.5917,-3.2104,6.4643;-.7881,-4.297,6.9763;-.7464,-4.7233,5.9557;-1.3074,-5.0503,7.602;.6394,-4.1139,7.4934;1.1731,-3.3458,6.9035;.6506,-3.7861,8.5479;1.218,-5.0536,7.4291;-3.8948,-.6643,5.5471;-2.4038,-.052,7.2762;-1.4347,.4302,7.4622;-7.3568,2.0508,7.9649;-7.5077,1.7242,6.92;-8.0615,2.878,8.1695;-7.6348,1.2016,8.6167;-5.9072,2.4709,8.1949;-5.6515,3.3287,7.5485;-5.7853,2.8224,9.2379;-4.9046,1.3518,7.9014;-5.053,.9807,6.8709;-5.0798,.4914,8.5734;-3.4707,1.8483,8.0632;-3.0753,2.8583,7.4801;-2.9857,1.5334,9.0244;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722166332023</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">0.001269869695 0.000227947805 0.030467645948 0.008531893305</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="132">-0.007143401 -0.000168185 0.000114835 0.000148888 0.000240818 0.000466676 0.000732473 0.000859168 0.001450855 0.001959103 0.002080667 0.002411927 0.003319935 0.003765019 0.005077757 0.005819493 0.005944897 0.007052444 0.007594792 0.008669403 0.009876740 0.011150851 0.013255119 0.015214635 0.015782125 0.019613171 0.022608029 0.024991384 0.026127370 0.031911663 0.033077924 0.033782970 0.034124904 0.036161576 0.037361911 0.043524251 0.045023740 0.045097480 0.047198377 0.049593096 0.050269919 0.051116325 0.052335833 0.053119452 0.053843583 0.054443683 0.056928275 0.057829415 0.066336664 0.069047239 0.070299473 0.071415086 0.072650760 0.074220224 0.076916050 0.078617719 0.079067882 0.081315948 0.083010936 0.087553057 0.091670113 0.096740006 0.099131777 0.108018059 0.108501408 0.110798187 0.113470235 0.115833456 0.117245202 0.131561987 0.134051118 0.137493093 0.138026892 0.145368144 0.146370799 0.148735750 0.161851659 0.169215379 0.170620750 0.171452929 0.175186567 0.180328215 0.193867485 0.205295081 0.211547556 0.214311785 0.219393526 0.236031961 0.253749693 0.254927371 0.305481111 0.317377265 0.349107315 0.376048825 0.415204132 0.451062400 0.502712343 0.537754644 0.566228308 0.597322764 0.628115204 0.637919439 0.675248583 0.735121936 0.742548914 0.746526688 0.753765776 0.765826592 0.770397937 0.783475755 0.785339842 0.785895454 0.792174313 0.803131578 0.805493097 0.815283932 0.821230807 0.835752444 0.849985595 0.858756377 0.860607479 0.870356955 0.885370466 0.890232482 0.898021450 0.903171740 0.911686233 0.922524947 0.925239266 0.976864727 1.384874850 1.453546743</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65783455" y3="-1.62385547" z3="3.33072897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74603217" y3="-2.1599258" z3="2.36709609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65985063" y3="-1.52906846" z3="3.7846243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04847059" y3="-2.24877316" z3="4.0084699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01670776" y3="-0.25108617" z3="3.13519203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60360499" y3="0.31694962" z3="2.38692907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00474026" y3="-0.37474954" z3="2.69973012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9097396" y3="0.60200959" z3="4.40575628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33490158" y3="1.5130322" z3="4.14967164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30807504" y3="0.06499389" z3="5.16479116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25624358" y3="1.018356" z3="5.02363382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97958319" y3="1.23497037" z3="4.21636611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12576704" y3="1.94782456" z3="5.60749764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91182445" y3="-0.01020054" z3="5.95425381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82673016" y3="-1.1535809" z3="8.20784585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8114634" y3="-1.52049092" z3="7.8646549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.969086" y3="-0.76350451" z3="9.24027395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85835458" y3="-2.34661215" z3="8.28976604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25066082" y3="-3.09618097" z3="9.00942255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8919491" y3="-1.99523097" z3="8.70286778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62645412" y3="-3.01749609" z3="6.93694139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14586966" y3="-2.28464824" z3="6.26489471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60626105" y3="-3.23122464" z3="6.47354101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78930693" y3="-4.29825553" z3="6.97870987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75519578" y3="-4.73270805" z3="5.96159051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.293929" y3="-5.05114981" z3="7.61637801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6423726" y3="-4.09778663" z3="7.47691945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16272482" y3="-3.33145106" z3="6.87304341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66290446" y3="-3.75886759" z3="8.52733361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22786968" y3="-5.03358092" z3="7.4154326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89913495" y3="-0.6624233" z3="5.54144951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40762752" y3="-0.05594466" z3="7.27184766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43793781" y3="0.42447905" z3="7.45943431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35753523" y3="2.05254305" z3="7.97651429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51386118" y3="1.72548839" z3="6.93263992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06306325" y3="2.87962036" z3="8.18335552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63141679" y3="1.20303925" z3="8.62921743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90703817" y3="2.47420038" z3="8.19860943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65553357" y3="3.3328903" z3="7.55198511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78025283" y3="2.82794351" z3="9.24186237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9050431" y3="1.3562219" z3="7.90049831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05455762" y3="0.98443745" z3="6.86886742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07899069" y3="0.49445108" z3="8.56898802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47091091" y3="1.85157714" z3="8.06086365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07348859" y3="2.85927493" z3="7.47708583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98481217" y3="1.5349493" z3="9.02031289">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6578,-1.6239,3.3307;-1.746,-2.1599,2.3671;-2.6599,-1.5291,3.7846;-1.0485,-2.2488,4.0085;-1.0167,-.2511,3.1352;-1.6036,.3169,2.3869;-.0047,-.3747,2.6997;-.9097,.602,4.4058;-.3349,1.513,4.1497;-.3081,.065,5.1648;-2.2562,1.0184,5.0236;-2.9796,1.235,4.2164;-2.1258,1.9478,5.6075;-2.9118,-.0102,5.9543;-2.8267,-1.1536,8.2078;-3.8115,-1.5205,7.8647;-2.9691,-.7635,9.2403;-1.8584,-2.3466,8.2898;-2.2507,-3.0962,9.0094;-.8919,-1.9952,8.7029;-1.6265,-3.0175,6.9369;-1.1459,-2.2846,6.2649;-2.6063,-3.2312,6.4735;-.7893,-4.2983,6.9787;-.7552,-4.7327,5.9616;-1.2939,-5.0511,7.6164;.6424,-4.0978,7.4769;1.1627,-3.3315,6.873;.6629,-3.7589,8.5273;1.2279,-5.0336,7.4154;-3.8991,-.6624,5.5414;-2.4076,-.0559,7.2718;-1.4379,.4245,7.4594;-7.3575,2.0525,7.9765;-7.5139,1.7255,6.9326;-8.0631,2.8796,8.1834;-7.6314,1.203,8.6292;-5.907,2.4742,8.1986;-5.6555,3.3329,7.552;-5.7803,2.8279,9.2419;-4.905,1.3562,7.9005;-5.0546,.9844,6.8689;-5.079,.4945,8.569;-3.4709,1.8516,8.0609;-3.0735,2.8593,7.4771;-2.9848,1.5349,9.0203;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164863024</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">0.001530421685 0.000262482907 0.026388143912 0.008534009159</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="132">-0.007130992 -0.000028202 0.000084666 0.000094188 0.000241522 0.000422002 0.000723366 0.000854462 0.001430280 0.001952026 0.002076656 0.002393995 0.003322948 0.003762737 0.005072231 0.005815927 0.005943038 0.007054188 0.007591243 0.008671281 0.009879034 0.011154200 0.013256686 0.015214864 0.015782825 0.019613983 0.022617990 0.024993563 0.026127213 0.031912933 0.033079449 0.033785029 0.034124791 0.036163714 0.037374181 0.043523610 0.045023536 0.045099196 0.047200450 0.049594151 0.050271009 0.051116349 0.052338578 0.053119309 0.053847714 0.054473386 0.056929183 0.057831417 0.066362816 0.069051528 0.070297888 0.071414669 0.072652157 0.074241461 0.076916992 0.078629633 0.079151550 0.081331773 0.083025386 0.087556599 0.091670699 0.096740005 0.099136509 0.108055871 0.108533895 0.110799428 0.113470714 0.115838384 0.117245970 0.131561734 0.134050947 0.137493822 0.138034957 0.145366736 0.146371146 0.148737182 0.161874373 0.169218744 0.170619628 0.171465779 0.175186451 0.180330244 0.193869791 0.205291347 0.211565011 0.214311488 0.219388717 0.236029021 0.253754962 0.254936160 0.305481076 0.317380234 0.349107214 0.376053219 0.415209242 0.451059932 0.502711681 0.537753245 0.566230270 0.597323987 0.628115126 0.637911406 0.675250107 0.735209392 0.742548625 0.746527114 0.753769035 0.765827237 0.770397700 0.783476846 0.785350951 0.785909089 0.792196604 0.803133857 0.805494596 0.815282516 0.821305963 0.835752482 0.849986004 0.858764502 0.860608953 0.870360682 0.885373363 0.890234944 0.898024943 0.903179338 0.911687507 0.922823914 0.925269586 0.976867623 1.384892277 1.453566679</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66504814" y3="-1.61551573" z3="3.3267064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75581891" y3="-2.14990821" z3="2.36228625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6658167" y3="-1.52142244" z3="3.78357152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05406267" y3="-2.24159579" z3="4.00199608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02454664" y3="-0.24238127" z3="3.13212197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61409967" y3="0.32752621" z3="2.38741746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01418276" y3="-0.36485988" z3="2.69282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91335633" y3="0.60747198" z3="4.40433813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34069086" y3="1.5197892" z3="4.14833444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30806974" y3="0.06921899" z3="5.15956664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25782951" y3="1.02054977" z3="5.02849758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98528085" y3="1.23639206" z3="4.22470845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1271123" y3="1.94972157" z3="5.61263936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9069419" y3="-0.00980301" z3="5.96122656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81474818" y3="-1.14820478" z3="8.21714331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80097873" y3="-1.51601734" z3="7.87964968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95154208" y3="-0.75802455" z3="9.25009179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84576285" y3="-2.3409966" z3="8.29337609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23514361" y3="-3.09108405" z3="9.01403462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87737783" y3="-1.99062284" z3="8.70256877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62030565" y3="-3.01111221" z3="6.93896398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13256119" y3="-2.28221928" z3="6.26802454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60198484" y3="-3.21405285" z3="6.47535032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79614123" y3="-4.30011948" z3="6.97856098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76430033" y3="-4.73213005" z3="5.96050999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30974283" y3="-5.04923932" z3="7.61292118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63586247" y3="-4.11592915" z3="7.48051218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16532084" y3="-3.35382033" z3="6.87999965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65734213" y3="-3.77989791" z3="8.5316693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21178602" y3="-5.05742592" z3="7.41800102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89188164" y3="-0.66732477" z3="5.55134469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4019176" y3="-0.04973744" z3="7.27913585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43312656" y3="0.43356132" z3="7.46382829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3569533" y3="2.04533093" z3="7.96279116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5080283" y3="1.70593875" z3="6.92205623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06317389" y3="2.87445968" z3="8.15696738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63389547" y3="1.20366852" z3="8.62445263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90769435" y3="2.46983326" z3="8.18704195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65367886" y3="3.3219043" z3="7.5326463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78533931" y3="2.83307576" z3="9.2269164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90384626" y3="1.34971393" z3="7.90341908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05126688" y3="0.9683203" z3="6.87546172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.078505" y3="0.49451491" z3="8.58097589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47016486" y3="1.84829665" z3="8.06223003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07656972" y3="2.85738199" z3="7.47683758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98479197" y3="1.53723134" z3="9.02417481">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.665,-1.6155,3.3267;-1.7558,-2.1499,2.3623;-2.6658,-1.5214,3.7836;-1.0541,-2.2416,4.002;-1.0245,-.2424,3.1321;-1.6141,.3275,2.3874;-.0142,-.3649,2.6928;-.9134,.6075,4.4043;-.3407,1.5198,4.1483;-.3081,.0692,5.1596;-2.2578,1.0205,5.0285;-2.9853,1.2364,4.2247;-2.1271,1.9497,5.6126;-2.9069,-.0098,5.9612;-2.8147,-1.1482,8.2171;-3.801,-1.516,7.8796;-2.9515,-.758,9.2501;-1.8458,-2.341,8.2934;-2.2351,-3.0911,9.014;-.8774,-1.9906,8.7026;-1.6203,-3.0111,6.939;-1.1326,-2.2822,6.268;-2.602,-3.2141,6.4754;-.7961,-4.3001,6.9786;-.7643,-4.7321,5.9605;-1.3097,-5.0492,7.6129;.6359,-4.1159,7.4805;1.1653,-3.3538,6.88;.6573,-3.7799,8.5317;1.2118,-5.0574,7.418;-3.8919,-.6673,5.5513;-2.4019,-.0497,7.2791;-1.4331,.4336,7.4638;-7.357,2.0453,7.9628;-7.508,1.7059,6.9221;-8.0632,2.8745,8.157;-7.6339,1.2037,8.6245;-5.9077,2.4698,8.187;-5.6537,3.3219,7.5326;-5.7853,2.8331,9.2269;-4.9038,1.3497,7.9034;-5.0513,.9683,6.8755;-5.0785,.4945,8.581;-3.4702,1.8483,8.0622;-3.0766,2.8574,7.4768;-2.9848,1.5372,9.0242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722168657086</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">0.000552688523 0.000110316814 0.030681823161 0.008546539747</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="132">-0.007109367 -0.000041008 0.000050356 0.000183342 0.000218303 0.000343038 0.000670286 0.000734696 0.001442891 0.001877376 0.002062714 0.002286148 0.003322798 0.003760137 0.005059014 0.005806033 0.005945576 0.007039451 0.007584319 0.008678032 0.009885706 0.011152137 0.013257840 0.015215489 0.015781164 0.019616513 0.022628780 0.024998084 0.026128130 0.031915368 0.033081351 0.033789328 0.034125513 0.036165441 0.037384456 0.043528859 0.045025253 0.045095436 0.047200334 0.049601338 0.050276543 0.051116421 0.052351030 0.053117894 0.053863493 0.054481019 0.056928605 0.057845775 0.066396908 0.069058240 0.070298924 0.071415209 0.072651078 0.074262085 0.076917983 0.078628157 0.079223618 0.081360540 0.083035688 0.087558759 0.091672150 0.096740322 0.099144275 0.108084728 0.108566109 0.110803913 0.113472873 0.115841686 0.117246201 0.131561883 0.134051589 0.137491700 0.138046023 0.145380755 0.146375233 0.148739441 0.161886998 0.169220261 0.170623587 0.171477593 0.175188479 0.180344266 0.193875207 0.205306598 0.211571908 0.214328404 0.219409687 0.236051197 0.253755677 0.254918991 0.305478378 0.317400681 0.349115051 0.376066180 0.415211877 0.451078816 0.502712292 0.537751980 0.566232834 0.597330867 0.628124239 0.637908801 0.675262368 0.735240205 0.742548100 0.746533090 0.753770923 0.765828855 0.770398586 0.783481892 0.785355523 0.785922706 0.792209060 0.803138006 0.805494746 0.815285521 0.821403137 0.835752450 0.849985337 0.858770734 0.860631989 0.870368124 0.885375015 0.890235700 0.898032510 0.903185720 0.911690289 0.923097698 0.925303071 0.976877760 1.384989316 1.453619906</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65459989" y3="-1.62024858" z3="3.33184219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74387332" y3="-2.15368883" z3="2.36680366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65666949" y3="-1.5235272" z3="3.78528263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.0479238" y3="-2.24896671" z3="4.00848656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00888027" y3="-0.24904258" z3="3.14028742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59117361" y3="0.32140024" z3="2.3904081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00438055" y3="-0.37494867" z3="2.70877482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90499744" y3="0.60250785" z3="4.41194018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32949011" y3="1.51369888" z3="4.15826783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30542537" y3="0.06480293" z3="5.17197921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25333007" y3="1.01749994" z3="5.02670607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97712851" y3="1.22846425" z3="4.21822615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12689452" y3="1.94972789" z3="5.60709279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90555456" y3="-0.00885817" z3="5.96160102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81494184" y3="-1.14200332" z3="8.22051103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80299137" y3="-1.50794711" z3="7.88671587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94731046" y3="-0.75046502" z3="9.25338748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8487664" y3="-2.33720363" z3="8.29406276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23574021" y3="-3.08474863" z3="9.01874703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87692157" y3="-1.9882379" z3="8.69644569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63393059" y3="-3.01051568" z3="6.93941638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15391457" y3="-2.28210062" z3="6.2622224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61944617" y3="-3.21670779" z3="6.48501182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80648716" y3="-4.29742773" z3="6.97420725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78574118" y3="-4.73266861" z3="5.95677678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31117362" y3="-5.04575349" z3="7.61724897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6313371" y3="-4.10795886" z3="7.45878425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15157718" y3="-3.34625143" z3="6.84931783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66511585" y3="-3.76864666" z3="8.50912149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20904787" y3="-5.04800856" z3="7.39227969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89096659" y3="-0.66619633" z3="5.55250061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40198921" y3="-0.04552725" z3="7.28017432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43301153" y3="0.43761619" z3="7.46428009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3600574" y3="2.03736868" z3="7.9696105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51360665" y3="1.69060336" z3="6.93159038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06794268" y3="2.86486727" z3="8.16176245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63131748" y3="1.19907945" z3="8.6384236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91152399" y3="2.4686517" z3="8.18629202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66282924" y3="3.317188" z3="7.52512908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7869164" y3="2.8379226" z3="9.22305467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90476718" y3="1.34974671" z3="7.90650296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05422637" y3="0.9632511" z3="6.88168382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07477966" y3="0.49853918" z3="8.59157379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47213896" y3="1.85405223" z3="8.05792506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08421344" y3="2.86180777" z3="7.46563345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98183449" y3="1.54930937" z3="9.01979614">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6546,-1.6202,3.3318;-1.7439,-2.1537,2.3668;-2.6567,-1.5235,3.7853;-1.0479,-2.249,4.0085;-1.0089,-.249,3.1403;-1.5912,.3214,2.3904;.0044,-.3749,2.7088;-.905,.6025,4.4119;-.3295,1.5137,4.1583;-.3054,.0648,5.172;-2.2533,1.0175,5.0267;-2.9771,1.2285,4.2182;-2.1269,1.9497,5.6071;-2.9056,-.0089,5.9616;-2.8149,-1.142,8.2205;-3.803,-1.5079,7.8867;-2.9473,-.7505,9.2534;-1.8488,-2.3372,8.2941;-2.2357,-3.0847,9.0187;-.8769,-1.9882,8.6964;-1.6339,-3.0105,6.9394;-1.1539,-2.2821,6.2622;-2.6194,-3.2167,6.485;-.8065,-4.2974,6.9742;-.7857,-4.7327,5.9568;-1.3112,-5.0458,7.6172;.6313,-4.108,7.4588;1.1516,-3.3463,6.8493;.6651,-3.7686,8.5091;1.209,-5.048,7.3923;-3.891,-.6662,5.5525;-2.402,-.0455,7.2802;-1.433,.4376,7.4643;-7.3601,2.0374,7.9696;-7.5136,1.6906,6.9316;-8.0679,2.8649,8.1618;-7.6313,1.1991,8.6384;-5.9115,2.4687,8.1863;-5.6628,3.3172,7.5251;-5.7869,2.8379,9.2231;-4.9048,1.3497,7.9065;-5.0542,.9633,6.8817;-5.0748,.4985,8.5916;-3.4721,1.8541,8.0579;-3.0842,2.8618,7.4656;-2.9818,1.5493,9.0198;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722166476737</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">0.001119990292 0.000203970413 0.028319657060 0.008492532263</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="132">-0.007110396 -0.000145515 0.000070356 0.000176295 0.000233317 0.000340796 0.000665999 0.000743005 0.001434043 0.001881967 0.002061756 0.002297093 0.003326127 0.003762846 0.005063301 0.005807459 0.005949399 0.007038855 0.007583854 0.008678371 0.009884498 0.011152092 0.013258731 0.015216226 0.015781331 0.019617616 0.022629954 0.024998119 0.026128161 0.031916140 0.033085715 0.033791489 0.034126007 0.036164782 0.037384796 0.043528366 0.045025545 0.045095997 0.047202719 0.049600249 0.050276290 0.051116379 0.052359357 0.053117961 0.053861604 0.054489627 0.056928797 0.057846544 0.066418850 0.069055264 0.070298529 0.071415899 0.072651552 0.074272525 0.076916871 0.078628212 0.079260382 0.081372430 0.083042938 0.087559608 0.091673535 0.096740407 0.099147966 0.108111978 0.108586193 0.110804930 0.113473939 0.115846284 0.117247073 0.131561940 0.134051239 0.137492139 0.138052375 0.145383017 0.146377558 0.148740117 0.161894141 0.169223530 0.170625387 0.171481067 0.175188558 0.180344199 0.193878714 0.205304640 0.211569693 0.214322489 0.219403694 0.236040895 0.253765325 0.254920701 0.305479157 0.317408009 0.349116695 0.376075825 0.415217359 0.451079792 0.502712523 0.537754936 0.566233719 0.597332478 0.628124492 0.637909565 0.675262189 0.735298801 0.742548803 0.746533448 0.753770329 0.765828883 0.770398666 0.783482346 0.785355947 0.785924847 0.792211002 0.803139074 0.805497539 0.815284635 0.821457297 0.835752745 0.849985656 0.858776264 0.860636023 0.870373188 0.885380613 0.890238718 0.898035625 0.903190767 0.911689892 0.923192514 0.925311075 0.976880516 1.385010783 1.453647141</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66086294" y3="-1.62310859" z3="3.33269072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75264624" y3="-2.15460947" z3="2.36690297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66218298" y3="-1.52322094" z3="3.78699893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05602632" y3="-2.25511775" z3="4.00795558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01015458" y3="-0.25419435" z3="3.14277921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59189147" y3="0.32014082" z3="2.39520907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00177059" y3="-0.38326958" z3="2.70878257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.89999412" y3="0.59424228" z3="4.41635946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.31908267" y3="1.50241986" z3="4.16417355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3028606" y3="0.05117062" z3="5.17480876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24541288" y3="1.01673487" z3="5.03299627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.96766615" y3="1.23529838" z3="4.22510881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11250476" y3="1.94621331" z3="5.61642249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90474503" y3="-0.00857504" z3="5.96414344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82335672" y3="-1.14769639" z3="8.22066057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81046017" y3="-1.51206102" z3="7.88218346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95950371" y3="-0.75768009" z3="9.25366785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85780011" y3="-2.34332657" z3="8.29624055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2451855" y3="-3.09010253" z3="9.02156132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88635315" y3="-1.99352325" z3="8.69876608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64218513" y3="-3.01805745" z3="6.94251003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.174034" y3="-2.28576172" z3="6.26101951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.6278306" y3="-3.23698647" z3="6.4939114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79944876" y3="-4.29525063" z3="6.97602881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78318617" y3="-4.73533408" z3="5.96091416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28871215" y3="-5.04638487" z3="7.62780018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64094403" y3="-4.08597537" z3="7.44481256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14575363" y3="-3.32112047" z3="6.82589832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6812761" y3="-3.74094322" z3="8.49262638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22906882" y3="-5.01968891" z3="7.37699098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89154872" y3="-0.66103792" z3="5.55101117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40497311" y3="-0.05020987" z3="7.28394583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4347754" y3="0.42925755" z3="7.47175784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3587621" y3="2.0441194" z3="7.96553047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51182539" y3="1.69978789" z3="6.92699664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06588756" y3="2.87340118" z3="8.156607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6335974" y3="1.20530705" z3="8.63121523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90964389" y3="2.47130247" z3="8.18417919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6578228" y3="3.32078678" z3="7.52570792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78547531" y3="2.84012177" z3="9.2223053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90533209" y3="1.35099021" z3="7.90428755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05161309" y3="0.96526941" z3="6.87724849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08034249" y3="0.49819941" z3="8.58393525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47192379" y3="1.85001196" z3="8.0622608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07803608" y3="2.8575981" z3="7.47491013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98713587" y3="1.54131945" z3="9.02506548">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6609,-1.6231,3.3327;-1.7526,-2.1546,2.3669;-2.6622,-1.5232,3.787;-1.056,-2.2551,4.008;-1.0102,-.2542,3.1428;-1.5919,.3201,2.3952;.0018,-.3833,2.7088;-.9,.5942,4.4164;-.3191,1.5024,4.1642;-.3029,.0512,5.1748;-2.2454,1.0167,5.033;-2.9677,1.2353,4.2251;-2.1125,1.9462,5.6164;-2.9047,-.0086,5.9641;-2.8234,-1.1477,8.2207;-3.8105,-1.5121,7.8822;-2.9595,-.7577,9.2537;-1.8578,-2.3433,8.2962;-2.2452,-3.0901,9.0216;-.8864,-1.9935,8.6988;-1.6422,-3.0181,6.9425;-1.174,-2.2858,6.261;-2.6278,-3.237,6.4939;-.7994,-4.2953,6.976;-.7832,-4.7353,5.9609;-1.2887,-5.0464,7.6278;.6409,-4.086,7.4448;1.1458,-3.3211,6.8259;.6813,-3.7409,8.4926;1.2291,-5.0197,7.377;-3.8915,-.661,5.551;-2.405,-.0502,7.2839;-1.4348,.4293,7.4718;-7.3588,2.0441,7.9655;-7.5118,1.6998,6.927;-8.0659,2.8734,8.1566;-7.6336,1.2053,8.6312;-5.9096,2.4713,8.1842;-5.6578,3.3208,7.5257;-5.7855,2.8401,9.2223;-4.9053,1.351,7.9043;-5.0516,.9653,6.8772;-5.0803,.4982,8.5839;-3.4719,1.85,8.0623;-3.078,2.8576,7.4749;-2.9871,1.5413,9.0251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164490089</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">0.001466482759 0.000266729234 0.026844805007 0.008549423758</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="132">-0.007111921 -0.000091336 0.000026438 0.000133223 0.000213896 0.000298927 0.000530815 0.000765722 0.001434458 0.001745627 0.002044722 0.002351580 0.003318781 0.003762290 0.005063013 0.005809981 0.005954655 0.007037332 0.007586432 0.008683512 0.009886547 0.011150526 0.013260353 0.015216521 0.015780884 0.019618596 0.022628590 0.025000670 0.026128504 0.031917072 0.033085877 0.033798570 0.034127358 0.036163389 0.037380782 0.043527976 0.045024899 0.045095743 0.047202881 0.049596122 0.050276131 0.051116495 0.052360638 0.053118228 0.053861399 0.054503279 0.056927958 0.057841805 0.066436124 0.069057766 0.070297135 0.071415371 0.072652222 0.074273258 0.076915996 0.078633811 0.079375337 0.081379909 0.083054752 0.087555771 0.091674904 0.096740450 0.099150207 0.108148576 0.108617767 0.110804247 0.113474270 0.115863557 0.117260888 0.131561871 0.134051438 0.137495571 0.138055269 0.145383032 0.146382570 0.148741153 0.161905108 0.169221223 0.170621654 0.171492952 0.175189865 0.180345667 0.193879251 0.205319024 0.211563969 0.214306688 0.219396184 0.236041893 0.253725859 0.254862284 0.305471516 0.317405595 0.349110880 0.376094775 0.415217198 0.451072292 0.502712612 0.537763402 0.566233633 0.597333438 0.628120423 0.637907571 0.675260542 0.735362654 0.742548886 0.746530918 0.753770253 0.765828422 0.770398314 0.783482434 0.785351067 0.785924721 0.792223748 0.803138888 0.805499269 0.815286068 0.821546195 0.835751586 0.849980477 0.858803738 0.860627487 0.870375145 0.885410279 0.890244774 0.898036140 0.903199584 0.911678147 0.923382193 0.925353418 0.976872410 1.385072934 1.453669429</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66327652" y3="-1.6218343" z3="3.33164126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75481667" y3="-2.15222057" z3="2.36508846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66462985" y3="-1.52385482" z3="3.78636606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05717812" y3="-2.25397482" z3="4.00570773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01452106" y3="-0.25164029" z3="3.14360589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59713105" y3="0.32314909" z3="2.39735544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0027746" y3="-0.37862591" z3="2.70915611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90511702" y3="0.59480541" z3="4.41813238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32554737" y3="1.50410528" z3="4.16714224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30737389" y3="0.05138266" z3="5.17555943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25040633" y3="1.01465954" z3="5.03580382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97255581" y3="1.2357891" z3="4.22863013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11745076" y3="1.94222013" z3="5.62216126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91000665" y3="-0.01322782" z3="5.96381412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83088556" y3="-1.15820825" z3="8.21742342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81601969" y3="-1.5235378" z3="7.87436175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97205005" y3="-0.76955082" z3="9.25030911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86341276" y3="-2.35200665" z3="8.29670933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24915161" y3="-3.09744167" z3="9.02406387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89305909" y3="-1.9987477" z3="8.69853541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64548811" y3="-3.03084962" z3="6.94568522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18840558" y3="-2.29678226" z3="6.25888068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.63009141" y3="-3.26383128" z3="6.50213534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78837431" y3="-4.29862279" z3="6.98242895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77394493" y3="-4.74570194" z3="5.97029314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2649915" y3="-5.05063601" z3="7.64219432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65247209" y3="-4.07065205" z3="7.44030225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14463587" y3="-3.30485096" z3="6.81317909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69643754" y3="-3.71763999" z3="8.48538207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.25030445" y3="-4.99831994" z3="7.37528697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89764939" y3="-0.66336696" z3="5.54904701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4099817" y3="-0.05914171" z3="7.28359585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43868181" y3="0.41744164" z3="7.47242661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35481174" y3="2.06062413" z3="7.95475875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50236131" y3="1.7197566" z3="6.91395044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05671372" y3="2.89349902" z3="8.14466209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63938273" y3="1.22183617" z3="8.61758629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90411995" y3="2.47738406" z3="8.18601797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64271859" y3="3.3285318" z3="7.53359839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78434673" y3="2.83770434" z3="9.22656868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90502512" y3="1.35140741" z3="7.90517344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05205674" y3="0.9735741" z3="6.8768985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0862499" y3="0.49674944" z3="8.58346569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46901184" y3="1.84248358" z3="8.06788051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06973629" y3="2.85121283" z3="7.48443028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98631091" y3="1.52740682" z3="9.03049247">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6633,-1.6218,3.3316;-1.7548,-2.1522,2.3651;-2.6646,-1.5239,3.7864;-1.0572,-2.254,4.0057;-1.0145,-.2516,3.1436;-1.5971,.3231,2.3974;-.0028,-.3786,2.7092;-.9051,.5948,4.4181;-.3255,1.5041,4.1671;-.3074,.0514,5.1756;-2.2504,1.0147,5.0358;-2.9726,1.2358,4.2286;-2.1175,1.9422,5.6222;-2.91,-.0132,5.9638;-2.8309,-1.1582,8.2174;-3.816,-1.5235,7.8744;-2.9721,-.7696,9.2503;-1.8634,-2.352,8.2967;-2.2492,-3.0974,9.0241;-.8931,-1.9987,8.6985;-1.6455,-3.0308,6.9457;-1.1884,-2.2968,6.2589;-2.6301,-3.2638,6.5021;-.7884,-4.2986,6.9824;-.7739,-4.7457,5.9703;-1.265,-5.0506,7.6422;.6525,-4.0707,7.4403;1.1446,-3.3049,6.8132;.6964,-3.7176,8.4854;1.2503,-4.9983,7.3753;-3.8976,-.6634,5.549;-2.41,-.0591,7.2836;-1.4387,.4174,7.4724;-7.3548,2.0606,7.9548;-7.5024,1.7198,6.914;-8.0567,2.8935,8.1447;-7.6394,1.2218,8.6176;-5.9041,2.4774,8.186;-5.6427,3.3285,7.5336;-5.7843,2.8377,9.2266;-4.905,1.3514,7.9052;-5.0521,.9736,6.8769;-5.0862,.4967,8.5835;-3.469,1.8425,8.0679;-3.0697,2.8512,7.4844;-2.9863,1.5274,9.0305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722162757770</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">0.001446806478 0.000264346404 0.032117762847 0.008492141197</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="132">-0.007121225 -0.000236692 0.000028306 0.000155081 0.000239669 0.000297661 0.000484956 0.000763374 0.001426815 0.001755948 0.002045638 0.002335543 0.003318452 0.003763180 0.005063600 0.005804540 0.005956133 0.007040911 0.007588697 0.008683265 0.009889992 0.011151817 0.013263814 0.015216360 0.015781278 0.019620300 0.022629031 0.025001753 0.026130694 0.031920763 0.033085830 0.033804036 0.034127826 0.036167210 0.037387915 0.043531022 0.045025623 0.045095624 0.047206952 0.049597078 0.050276195 0.051117114 0.052360951 0.053119223 0.053862233 0.054509016 0.056928744 0.057839944 0.066456069 0.069058356 0.070298148 0.071413886 0.072652222 0.074283150 0.076917242 0.078631540 0.079423486 0.081399873 0.083069731 0.087561411 0.091677712 0.096740560 0.099153980 0.108197172 0.108671999 0.110805142 0.113474301 0.115871556 0.117267002 0.131562421 0.134053300 0.137518770 0.138058188 0.145405656 0.146386241 0.148741987 0.161910712 0.169229595 0.170631201 0.171507166 0.175193464 0.180344826 0.193879199 0.205334939 0.211583524 0.214305282 0.219406173 0.236043401 0.253849448 0.254875441 0.305469656 0.317406073 0.349111437 0.376119884 0.415216808 0.451076125 0.502714119 0.537771608 0.566234436 0.597333436 0.628120743 0.637904960 0.675262571 0.735555930 0.742552492 0.746532716 0.753770263 0.765828580 0.770398820 0.783482661 0.785351388 0.785924634 0.792223357 0.803139493 0.805502359 0.815291562 0.821698296 0.835751729 0.849981949 0.858839753 0.860626904 0.870375274 0.885430758 0.890247845 0.898037090 0.903202901 0.911679877 0.923466121 0.925376078 0.976881644 1.385181633 1.453757002</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63977897" y3="-1.62399242" z3="3.34130764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.725544" y3="-2.1599407" z3="2.37740805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64205655" y3="-1.53650045" z3="3.79614668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.02506035" y3="-2.24540769" z3="4.01742546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00794793" y3="-0.246844" z3="3.1465019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59842477" y3="0.31766084" z3="2.39845965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00491919" y3="-0.36364925" z3="2.71121854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90749892" y3="0.60601567" z3="4.41771659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33683121" y3="1.5200644" z3="4.16324942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30469082" y3="0.07165817" z3="5.17766183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25742527" y3="1.01538203" z3="5.03269063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97996954" y3="1.22925376" z3="4.2238442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13277637" y3="1.9451396" z3="5.61763222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91205444" y3="-0.01534327" z3="5.96149841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96754142" y3="-0.76591396" z3="9.24903607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.86467841" y3="-2.35341" z3="8.29744011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2475162" y3="-3.09356174" z3="9.03182116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89094369" y3="-1.99983443" z3="8.69078748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.65758332" y3="-3.04059021" z3="6.94901855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20866451" y3="-2.30995189" z3="6.25338865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64578034" y3="-3.27829823" z3="6.51618695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79730579" y3="-4.30593221" z3="6.98576842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79201887" y3="-4.76000787" z3="5.97651701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26529523" y3="-5.05427031" z3="7.65597962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64787937" y3="-4.07110394" z3="7.42688541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13120684" y3="-3.30776665" z3="6.78964425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7017287" y3="-3.71185249" z3="8.46946911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.24765424" y3="-4.99731982" z3="7.36079906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8997671" y3="-0.66666857" z3="5.54830818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40891492" y3="-0.06164639" z3="7.27973224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43872369" y3="0.4175637" z3="7.46783218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35439605" y3="2.06143565" z3="7.95963635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50471679" y3="1.71851352" z3="6.92028241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05566499" y3="2.8956344" z3="8.14831618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63817781" y3="1.22463727" z3="8.62465395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90331058" y3="2.47836186" z3="8.18558151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64373577" y3="3.32798107" z3="7.53007094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78056014" y3="2.84277809" z3="9.22509144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90482389" y3="1.3530766" z3="7.90477439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05212422" y3="0.97118088" z3="6.87659829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0847985" y3="0.49898897" z3="8.58132022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46914632" y3="1.84444426" z3="8.06614007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06906676" y3="2.85160503" z3="7.48295583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98609617" y3="1.52846002" z3="9.02689551">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6398,-1.624,3.3413;-1.7255,-2.1599,2.3774;-2.6421,-1.5365,3.7961;-1.0251,-2.2454,4.0174;-1.0079,-.2468,3.1465;-1.5984,.3177,2.3985;.0049,-.3636,2.7112;-.9075,.606,4.4177;-.3368,1.5201,4.1632;-.3047,.0717,5.1777;-2.2574,1.0154,5.0327;-2.98,1.2293,4.2238;-2.1328,1.9451,5.6176;-2.9121,-.0153,5.9615;-2.8296,-1.1577,8.2169;-3.8163,-1.5219,7.8772;-2.9675,-.7659,9.249;-1.8647,-2.3534,8.2974;-2.2475,-3.0936,9.0318;-.8909,-1.9998,8.6908;-1.6576,-3.0406,6.949;-1.2087,-2.31,6.2534;-2.6458,-3.2783,6.5162;-.7973,-4.3059,6.9858;-.792,-4.76,5.9765;-1.2653,-5.0543,7.656;.6479,-4.0711,7.4269;1.1312,-3.3078,6.7896;.7017,-3.7119,8.4695;1.2477,-4.9973,7.3608;-3.8998,-.6667,5.5483;-2.4089,-.0616,7.2797;-1.4387,.4176,7.4678;-7.3544,2.0614,7.9596;-7.5047,1.7185,6.9203;-8.0557,2.8956,8.1483;-7.6382,1.2246,8.6247;-5.9033,2.4784,8.1856;-5.6437,3.328,7.5301;-5.7806,2.8428,9.2251;-4.9048,1.3531,7.9048;-5.0521,.9712,6.8766;-5.0848,.499,8.5813;-3.4691,1.8444,8.0661;-3.0691,2.8516,7.483;-2.9861,1.5285,9.0269;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722161920976</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">0.001392392960 0.000255827233 0.022864831799 0.008489597838</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="132">-0.007125056 -0.000105792 0.000037032 0.000197776 0.000240020 0.000322430 0.000490409 0.000765017 0.001427004 0.001751699 0.002049153 0.002350634 0.003318553 0.003763142 0.005064449 0.005805112 0.005957208 0.007042604 0.007588115 0.008683165 0.009891164 0.011152048 0.013267166 0.015216381 0.015781243 0.019620611 0.022630847 0.025002339 0.026134387 0.031923977 0.033085785 0.033813387 0.034129053 0.036168143 0.037388743 0.043531004 0.045025875 0.045096041 0.047210854 0.049597916 0.050276538 0.051117688 0.052360837 0.053119971 0.053862516 0.054508868 0.056930518 0.057840119 0.066468083 0.069056100 0.070300021 0.071413443 0.072653149 0.074297548 0.076918293 0.078633133 0.079442570 0.081413554 0.083082700 0.087564389 0.091678667 0.096740556 0.099155666 0.108220401 0.108699848 0.110806133 0.113474246 0.115872117 0.117266849 0.131562770 0.134055282 0.137532913 0.138060223 0.145424324 0.146387251 0.148743619 0.161913934 0.169233100 0.170634931 0.171511936 0.175196819 0.180345660 0.193879867 0.205339348 0.211582183 0.214307836 0.219416881 0.236036036 0.253902370 0.254883902 0.305476590 0.317405773 0.349112555 0.376129615 0.415217419 0.451076134 0.502714220 0.537787734 0.566234674 0.597333601 0.628120923 0.637918201 0.675263289 0.735722066 0.742557709 0.746532999 0.753770066 0.765828857 0.770398769 0.783482805 0.785351523 0.785924692 0.792223910 0.803139519 0.805503166 0.815296389 0.821711856 0.835751894 0.849982895 0.858919187 0.860625957 0.870375602 0.885467823 0.890249054 0.898037247 0.903203222 0.911679618 0.923526614 0.925402117 0.976883996 1.385349754 1.453829613</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.62605368" y3="-1.6260039" z3="3.3441501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71217152" y3="-2.16214862" z3="2.38036918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62735841" y3="-1.54411184" z3="3.80219972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.00539968" y3="-2.24435364" z3="4.01792515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00253219" y3="-0.24537756" z3="3.1474591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59645133" y3="0.31467339" z3="2.39872628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01085405" y3="-0.35676897" z3="2.71227824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90688003" y3="0.60978616" z3="4.41739945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33985033" y3="1.52580556" z3="4.16210981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30261676" y3="0.07903937" z3="5.17878864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2591056" y3="1.01439324" z3="5.03031685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90733748" y3="-0.01572397" z3="5.96396685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81918201" y3="-1.146747" z3="8.2246375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80936144" y3="-1.50982758" z3="7.893549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94788519" y3="-0.75299984" z3="9.25723565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85673285" y3="-2.3450915" z3="8.29858597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23753135" y3="-3.08444123" z3="9.03478369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87947262" y3="-1.99485767" z3="8.68637486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.65987626" y3="-3.03203969" z3="6.9483784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20585998" y3="-2.30479753" z3="6.25279412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.65122988" y3="-3.2591932" z3="6.51781666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81209936" y3="-4.3057386" z3="6.98041933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.81154418" y3="-4.75645739" z3="5.96978757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28732502" y3="-5.05140446" z3="7.64788852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63492818" y3="-4.08728358" z3="7.42194601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12630618" y3="-3.32764825" z3="6.78706838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69225689" y3="-3.73110115" z3="8.46535356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22478941" y3="-5.01958059" z3="7.35339588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89055669" y3="-0.67541164" z3="5.55397946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40411671" y3="-0.05235888" z3="7.28265129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43555488" y3="0.43124167" z3="7.46771592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3581906" y3="2.04971287" z3="7.96252294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51022098" y3="1.70432452" z3="6.92396088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06334772" y3="2.87965769" z3="8.15336152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63458935" y3="1.21199127" z3="8.62974598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90845413" y3="2.47487469" z3="8.18372673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65467757" y3="3.32367357" z3="7.52547532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7852919" y3="2.84180388" z3="9.22151381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90512235" y3="1.3524525" z3="7.90454845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0530416" y3="0.96890449" z3="6.87866175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08024338" y3="0.5006989" z3="8.58785965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47123409" y3="1.85086975" z3="8.06087571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07792109" y3="2.85790472" z3="7.47101959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98393855" y3="1.54236274" z3="9.02307933">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6261,-1.626,3.3442;-1.7122,-2.1621,2.3804;-2.6274,-1.5441,3.8022;-1.0054,-2.2444,4.0179;-1.0025,-.2454,3.1475;-1.5965,.3147,2.3987;.0109,-.3568,2.7123;-.9069,.6098,4.4174;-.3399,1.5258,4.1621;-.3026,.079,5.1788;-2.2591,1.0144,5.0303;-2.9829,1.2202,4.2205;-2.1398,1.9475,5.611;-2.9073,-.0157,5.964;-2.8192,-1.1467,8.2246;-3.8094,-1.5098,7.8935;-2.9479,-.753,9.2572;-1.8567,-2.3451,8.2986;-2.2375,-3.0844,9.0348;-.8795,-1.9949,8.6864;-1.6599,-3.032,6.9484;-1.2059,-2.3048,6.2528;-2.6512,-3.2592,6.5178;-.8121,-4.3057,6.9804;-.8115,-4.7565,5.9698;-1.2873,-5.0514,7.6479;.6349,-4.0873,7.4219;1.1263,-3.3276,6.7871;.6923,-3.7311,8.4654;1.2248,-5.0196,7.3534;-3.8906,-.6754,5.554;-2.4041,-.0524,7.2827;-1.4356,.4312,7.4677;-7.3582,2.0497,7.9625;-7.5102,1.7043,6.924;-8.0633,2.8797,8.1534;-7.6346,1.212,8.6297;-5.9085,2.4749,8.1837;-5.6547,3.3237,7.5255;-5.7853,2.8418,9.2215;-4.9051,1.3525,7.9045;-5.053,.9689,6.8787;-5.0802,.5007,8.5879;-3.4712,1.8509,8.0609;-3.0779,2.8579,7.471;-2.9839,1.5424,9.0231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722163424343</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">0.001382596894 0.000242010929 0.027414416269 0.008646282379</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="132">-0.007119894 -0.000104852 0.000056493 0.000196076 0.000233460 0.000325972 0.000483844 0.000758870 0.001389093 0.001748309 0.002047645 0.002388054 0.003318431 0.003761513 0.005063925 0.005806103 0.005960355 0.007038296 0.007574932 0.008679051 0.009891623 0.011149953 0.013276489 0.015216280 0.015776995 0.019621569 0.022633373 0.025001883 0.026140604 0.031926995 0.033085429 0.033830294 0.034131008 0.036168018 0.037387934 0.043529355 0.045025796 0.045096082 0.047214135 0.049597767 0.050276969 0.051117861 0.052361099 0.053119987 0.053862016 0.054507607 0.056931146 0.057846774 0.066477386 0.069055503 0.070300399 0.071418943 0.072658185 0.074323017 0.076928688 0.078634922 0.079457301 0.081429985 0.083100875 0.087564578 0.091682002 0.096740710 0.099156683 0.108247555 0.108735703 0.110807735 0.113474086 0.115878328 0.117267447 0.131563033 0.134059358 0.137544138 0.138062983 0.145434748 0.146395729 0.148743638 0.161917742 0.169235634 0.170636347 0.171514217 0.175201436 0.180347521 0.193879645 0.205343150 0.211588913 0.214318949 0.219421410 0.236032087 0.253914627 0.254889549 0.305482289 0.317408765 0.349114317 0.376147654 0.415216359 0.451075829 0.502715984 0.537784365 0.566235603 0.597334053 0.628120253 0.637922482 0.675263063 0.735916256 0.742563935 0.746532780 0.753769854 0.765829337 0.770398579 0.783482684 0.785352769 0.785927662 0.792230175 0.803139221 0.805504405 0.815304325 0.821823130 0.835752283 0.849984081 0.858950635 0.860627358 0.870375580 0.885484462 0.890249140 0.898040363 0.903212766 0.911680005 0.923592542 0.925437147 0.976885026 1.385441990 1.453843255</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.61867785" y3="-1.62411217" z3="3.34579507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.70453715" y3="-2.15925762" z3="2.38140724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62038778" y3="-1.54083976" z3="3.80260198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.00042645" y3="-2.24426583" z3="4.01967114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.99213632" y3="-0.24458083" z3="3.15165273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.58228383" y3="0.31647358" z3="2.40096909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02257101" y3="-0.35761647" z3="2.72004895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90027566" y3="0.61016144" z3="4.42214143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33215226" y3="1.52603225" z3="4.16898405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.2987481" y3="0.07909551" z3="5.18535021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25476813" y3="1.01432798" z3="5.03049535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97741109" y3="1.21503523" z3="4.21847361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1393529" y3="1.95002014" z3="5.60764843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90243788" y3="-0.01320047" z3="5.96738966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81139118" y3="-1.13660953" z3="8.23232314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80448304" y3="-1.4980553" z3="7.90834754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93248171" y3="-0.7408105" z3="9.26494287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85186649" y3="-2.33750941" z3="8.30120524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22873684" y3="-3.07382125" z3="9.04273002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86995822" y3="-1.98926264" z3="8.67947216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.66953924" y3="-3.02850815" z3="6.95067578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.21769754" y3="-2.30484856" z3="6.24935403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.66597307" y3="-3.25170292" z3="6.5286756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8276958" y3="-4.30644076" z3="6.97856212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.8389586" y3="-4.75959557" z3="5.96866036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3007367" y3="-5.04846189" z3="7.65274806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62518527" y3="-4.09356665" z3="7.40660388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11382784" y3="-3.33651264" z3="6.76561159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69401408" y3="-3.73653339" z3="8.44932416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21071011" y3="-5.02850169" z3="7.33399777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88534852" y3="-0.67515525" z3="5.55964299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39939235" y3="-0.04437735" z3="7.28646488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43168045" y3="0.44165237" z3="7.46972672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36124612" y3="2.03500164" z3="7.96633781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51590766" y3="1.6774976" z3="6.93218431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0702594" y3="2.86447201" z3="8.14976133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63139837" y3="1.20353337" z3="8.64364155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9128101" y3="2.46957934" z3="8.17604919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.665788" y3="3.31177338" z3="7.50571993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78687213" y3="2.85095869" z3="9.20907441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9053538" y3="1.34970787" z3="7.90642424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05296981" y3="0.95206879" z3="6.88405635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07546789" y3="0.50370437" z3="8.59587765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47305887" y3="1.85594117" z3="8.05631767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08545092" y3="2.86157771" z3="7.46105316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98415889" y3="1.55598838" z3="9.01969279">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6187,-1.6241,3.3458;-1.7045,-2.1593,2.3814;-2.6204,-1.5408,3.8026;-1.0004,-2.2443,4.0197;-.9921,-.2446,3.1517;-1.5823,.3165,2.401;.0226,-.3576,2.72;-.9003,.6102,4.4221;-.3322,1.526,4.169;-.2987,.0791,5.1854;-2.2548,1.0143,5.0305;-2.9774,1.215,4.2185;-2.1394,1.95,5.6076;-2.9024,-.0132,5.9674;-2.8114,-1.1366,8.2323;-3.8045,-1.4981,7.9083;-2.9325,-.7408,9.2649;-1.8519,-2.3375,8.3012;-2.2287,-3.0738,9.0427;-.87,-1.9893,8.6795;-1.6695,-3.0285,6.9507;-1.2177,-2.3048,6.2494;-2.666,-3.2517,6.5287;-.8277,-4.3064,6.9786;-.839,-4.7596,5.9687;-1.3007,-5.0485,7.6527;.6252,-4.0936,7.4066;1.1138,-3.3365,6.7656;.694,-3.7365,8.4493;1.2107,-5.0285,7.334;-3.8853,-.6752,5.5596;-2.3994,-.0444,7.2865;-1.4317,.4417,7.4697;-7.3612,2.035,7.9663;-7.5159,1.6775,6.9322;-8.0703,2.8645,8.1498;-7.6314,1.2035,8.6436;-5.9128,2.4696,8.176;-5.6658,3.3118,7.5057;-5.7869,2.851,9.2091;-4.9054,1.3497,7.9064;-5.053,.9521,6.8841;-5.0755,.5037,8.5959;-3.4731,1.8559,8.0563;-3.0855,2.8616,7.4611;-2.9842,1.556,9.0197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722159810468</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">0.001413091579 0.000253926479 0.031559784528 0.008510912434</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="132">-0.007121553 -0.000040089 0.000043257 0.000181223 0.000228693 0.000332247 0.000494690 0.000760864 0.001388641 0.001750479 0.002054314 0.002390675 0.003318167 0.003767834 0.005064370 0.005806170 0.005961211 0.007040787 0.007575453 0.008678855 0.009891301 0.011151528 0.013285857 0.015217084 0.015777420 0.019621053 0.022634597 0.025002130 0.026144389 0.031928073 0.033085381 0.033841199 0.034132183 0.036167884 0.037388556 0.043529166 0.045025829 0.045097791 0.047214014 0.049599039 0.050277538 0.051117784 0.052361975 0.053119788 0.053861487 0.054515584 0.056931628 0.057859373 0.066488285 0.069051801 0.070300639 0.071422418 0.072665567 0.074347394 0.076933752 0.078634127 0.079465253 0.081445311 0.083115799 0.087564513 0.091684160 0.096740826 0.099156977 0.108278113 0.108760504 0.110807968 0.113474080 0.115886193 0.117269085 0.131563150 0.134064383 0.137552587 0.138062159 0.145451221 0.146402602 0.148744126 0.161921423 0.169246202 0.170636749 0.171515413 0.175206028 0.180348601 0.193879674 0.205345113 0.211591699 0.214357271 0.219443393 0.236044258 0.253886830 0.254908682 0.305492591 0.317411508 0.349119318 0.376156655 0.415219034 0.451076162 0.502716417 0.537785925 0.566236147 0.597334483 0.628120571 0.637935267 0.675263618 0.736099779 0.742566802 0.746532793 0.753771608 0.765829912 0.770399754 0.783482734 0.785355256 0.785934979 0.792240388 0.803139466 0.805504366 0.815317020 0.821915045 0.835752778 0.849986007 0.858981152 0.860639930 0.870381308 0.885516015 0.890249028 0.898040393 0.903214935 0.911680195 0.923628556 0.925458011 0.976885613 1.385496099 1.453844813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63407114" y3="-1.62285615" z3="3.34072756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72146493" y3="-2.15751625" z3="2.37621146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6354999" y3="-1.53640854" z3="3.7975965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01786976" y3="-2.24500405" z3="4.01484976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00331225" y3="-0.24525633" z3="3.14658789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59350046" y3="0.31867852" z3="2.39792174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01001047" y3="-0.36112611" z3="2.71238475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90514619" y3="0.60777515" z3="4.41779222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33537328" y3="1.52241396" z3="4.16385173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30249106" y3="0.07422501" z3="5.17843856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25639193" y3="1.01517656" z3="5.03117287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98020142" y3="1.22201532" z3="4.22165739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13558083" y3="1.94818871" z3="5.61160438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90567083" y3="-0.01360744" z3="5.96547892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81639017" y3="-1.14420072" z3="8.22639712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80671139" y3="-1.50747383" z3="7.89630937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94410512" y3="-0.75088003" z3="9.25914406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85362432" y3="-2.34229911" z3="8.29861389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23451119" y3="-3.08295257" z3="9.0335359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87649712" y3="-1.99264021" z3="8.68719991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.65627626" y3="-3.0269799" z3="6.94725819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19779943" y3="-2.29982671" z3="6.25420437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.64759579" y3="-3.24938411" z3="6.51369641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81324808" y3="-4.30396624" z3="6.97866303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.81050357" y3="-4.75132309" z3="5.96652817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29386299" y3="-5.05027922" z3="7.64197578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63297553" y3="-4.09196251" z3="7.42690557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12908811" y3="-3.33079849" z3="6.79717137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68734376" y3="-3.74079371" z3="8.47211012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22038234" y3="-5.02578676" z3="7.356668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88957375" y3="-0.67280905" z3="5.55614207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4026176" y3="-0.04933514" z3="7.28439829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43384187" y3="0.43411418" z3="7.46875058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35835869" y3="2.04422946" z3="7.96226723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51004755" y3="1.69277667" z3="6.92583322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06493137" y3="2.8748914" z3="8.14743613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63420699" y3="1.21020219" z3="8.6338995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90920527" y3="2.47220614" z3="8.18030571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65673422" y3="3.31820755" z3="7.51748659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78575993" y3="2.84527372" z3="9.21643332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90477896" y3="1.35024677" z3="7.90617466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05229949" y3="0.95994518" z3="6.88173575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07875416" y3="0.50122151" z3="8.59169445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47118325" y3="1.85088309" z3="8.06025558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07977836" y3="2.85786376" z3="7.46931694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98399818" y3="1.54538764" z3="9.02310123">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6341,-1.6229,3.3407;-1.7215,-2.1575,2.3762;-2.6355,-1.5364,3.7976;-1.0179,-2.245,4.0148;-1.0033,-.2453,3.1466;-1.5935,.3187,2.3979;.01,-.3611,2.7124;-.9051,.6078,4.4178;-.3354,1.5224,4.1639;-.3025,.0742,5.1784;-2.2564,1.0152,5.0312;-2.9802,1.222,4.2217;-2.1356,1.9482,5.6116;-2.9057,-.0136,5.9655;-2.8164,-1.1442,8.2264;-3.8067,-1.5075,7.8963;-2.9441,-.7509,9.2591;-1.8536,-2.3423,8.2986;-2.2345,-3.083,9.0335;-.8765,-1.9926,8.6872;-1.6563,-3.027,6.9473;-1.1978,-2.2998,6.2542;-2.6476,-3.2494,6.5137;-.8132,-4.304,6.9787;-.8105,-4.7513,5.9665;-1.2939,-5.0503,7.642;.633,-4.092,7.4269;1.1291,-3.3308,6.7972;.6873,-3.7408,8.4721;1.2204,-5.0258,7.3567;-3.8896,-.6728,5.5561;-2.4026,-.0493,7.2844;-1.4338,.4341,7.4688;-7.3584,2.0442,7.9623;-7.51,1.6928,6.9258;-8.0649,2.8749,8.1474;-7.6342,1.2102,8.6339;-5.9092,2.4722,8.1803;-5.6567,3.3182,7.5175;-5.7858,2.8453,9.2164;-4.9048,1.3502,7.9062;-5.0523,.9599,6.8817;-5.0788,.5012,8.5917;-3.4712,1.8509,8.0603;-3.0798,2.8579,7.4693;-2.984,1.5454,9.0231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722166624961</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">0.000257809625 0.000051443812 0.030777880337 0.008670475019</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001745474007 0.001163649338</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007126163 -0.000109626 0.000068108 0.000163177 0.000229580 0.000325762 0.000496508 0.000760992 0.001365849 0.001738632 0.002046095 0.002392155 0.003314565 0.003766861 0.005063314 0.005805026 0.005964251 0.007039949 0.007571994 0.008678206 0.009893142 0.011155773 0.013289264 0.015217608 0.015776089 0.019621895 0.022636453 0.025001837 0.026150753 0.031929777 0.033087812 0.033852421 0.034133923 0.036167621 0.037392129 0.043528939 0.045025322 0.045096989 0.047214323 0.049600541 0.050278224 0.051117433 0.052364259 0.053120557 0.053863209 0.054524638 0.056931336 0.057862466 0.066502592 0.069056245 0.070301161 0.071424672 0.072670989 0.074357673 0.076954500 0.078643425 0.079484112 0.081459957 0.083130154 0.087566395 0.091686083 0.096740995 0.099157188 0.108299380 0.108805870 0.110809011 0.113475467 0.115896848 0.117271955 0.131563183 0.134066241 0.137558924 0.138061855 0.145466561 0.146425888 0.148743881 0.161931596 0.169252351 0.170636772 0.171522280 0.175210491 0.180349028 0.193912226 0.205352626 0.211604953 0.214359468 0.219449261 0.236051507 0.253927165 0.254914772 0.305499638 0.317420655 0.349127265 0.376171495 0.415227581 0.451082082 0.502716925 0.537791137 0.566236986 0.597335788 0.628122690 0.637958867 0.675264588 0.736254634 0.742571630 0.746533340 0.753777758 0.765830404 0.770408824 0.783484868 0.785360736 0.785944137 0.792263065 0.803140279 0.805505025 0.815320026 0.822003898 0.835754417 0.849987274 0.859004087 0.860642883 0.870385551 0.885529629 0.890250463 0.898045694 0.903229247 0.911687274 0.923689072 0.925484289 0.976886413 1.385567606 1.453849737</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6445635" y3="-1.61592816" z3="3.334495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73235633" y3="-2.14898904" z3="2.36916895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64676761" y3="-1.52391783" z3="3.78862431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03453752" y3="-2.24272741" z3="4.01009371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.00459439" y3="-0.24192225" z3="3.14360556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5897881" y3="0.32680361" z3="2.3944893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00898609" y3="-0.36335818" z3="2.7114401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90389426" y3="0.60878875" z3="4.41621001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33179998" y3="1.52245389" z3="4.16374727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30226077" y3="0.07248266" z3="5.17576751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25432354" y3="1.01802739" z3="5.03039996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97884524" y3="1.22477986" z3="4.22145699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13291472" y3="1.95128932" z3="5.61042218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90278278" y3="-0.00964364" z3="5.9661546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81139392" y3="-1.13796296" z3="8.22808813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80269492" y3="-1.5009372" z3="7.90050426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93636124" y3="-0.74484797" z3="9.26123963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8488495" y3="-2.33639378" z3="8.29745938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23141069" y3="-3.07932615" z3="9.02913571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87224797" y3="-1.98879299" z3="8.68900109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64901614" y3="-3.01671179" z3="6.94429178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17935254" y3="-2.29074746" z3="6.25748887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.63930402" y3="-3.22805396" z3="6.50311418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81765196" y3="-4.30134165" z3="6.97582527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80862658" y3="-4.74217568" z3="5.96102406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31172283" y3="-5.04759267" z3="7.62922026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62559369" y3="-4.10533585" z3="7.44041156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13562783" y3="-3.34494211" z3="6.82068796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67212678" y3="-3.76082713" z3="8.48822308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20486758" y3="-5.04429141" z3="7.37067788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88651791" y3="-0.66984434" z3="5.55881045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40004922" y3="-0.04239031" z3="7.28564004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43018848" y3="0.4398959" z3="7.46777318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35760296" y3="2.03143206" z3="7.96304822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50951356" y3="1.66199879" z3="6.93242972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06591045" y3="2.86286253" z3="8.13583404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63023358" y3="1.20754121" z3="8.64923048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90925318" y3="2.46699876" z3="8.17286252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65999343" y3="3.3044637" z3="7.49808535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78520772" y3="2.85443644" z3="9.20349342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9023422" y3="1.34367704" z3="7.91242823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05135095" y3="0.94092384" z3="6.89377765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07341888" y3="0.50362294" z3="8.61124974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46901993" y3="1.84919725" z3="8.05760738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08462508" y3="2.85679587" z3="7.46191058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97788222" y3="1.55098636" z3="9.0212387">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6446,-1.6159,3.3345;-1.7324,-2.149,2.3692;-2.6468,-1.5239,3.7886;-1.0345,-2.2427,4.0101;-1.0046,-.2419,3.1436;-1.5898,.3268,2.3945;.009,-.3634,2.7114;-.9039,.6088,4.4162;-.3318,1.5225,4.1637;-.3023,.0725,5.1758;-2.2543,1.018,5.0304;-2.9788,1.2248,4.2215;-2.1329,1.9513,5.6104;-2.9028,-.0096,5.9662;-2.8114,-1.138,8.2281;-3.8027,-1.5009,7.9005;-2.9364,-.7448,9.2612;-1.8488,-2.3364,8.2975;-2.2314,-3.0793,9.0291;-.8722,-1.9888,8.689;-1.649,-3.0167,6.9443;-1.1794,-2.2907,6.2575;-2.6393,-3.2281,6.5031;-.8177,-4.3013,6.9758;-.8086,-4.7422,5.961;-1.3117,-5.0476,7.6292;.6256,-4.1053,7.4404;1.1356,-3.3449,6.8207;.6721,-3.7608,8.4882;1.2049,-5.0443,7.3707;-3.8865,-.6698,5.5588;-2.4,-.0424,7.2856;-1.4302,.4399,7.4678;-7.3576,2.0314,7.963;-7.5095,1.662,6.9324;-8.0659,2.8629,8.1358;-7.6302,1.2075,8.6492;-5.9093,2.467,8.1729;-5.66,3.3045,7.4981;-5.7852,2.8544,9.2035;-4.9023,1.3437,7.9124;-5.0514,.9409,6.8938;-5.0734,.5036,8.6112;-3.469,1.8492,8.0576;-3.0846,2.8568,7.4619;-2.9779,1.551,9.0212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164561707</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">0.001054184375 0.000194370488 0.030522610668 0.008501475884</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="132">-0.007120695 -0.000190364 0.000038777 0.000183980 0.000249135 0.000286850 0.000499059 0.000761173 0.001381202 0.001735282 0.002039295 0.002388645 0.003309799 0.003775274 0.005061606 0.005804389 0.005965357 0.007038440 0.007570479 0.008678064 0.009893471 0.011158368 0.013293039 0.015219274 0.015777410 0.019621227 0.022637298 0.025001527 0.026154156 0.031929829 0.033090498 0.033853009 0.034133720 0.036170144 0.037396786 0.043529229 0.045024852 0.045097174 0.047213094 0.049601233 0.050278319 0.051117305 0.052366915 0.053120961 0.053863540 0.054528802 0.056931951 0.057864514 0.066512954 0.069054387 0.070300073 0.071425987 0.072675493 0.074388096 0.076956658 0.078642906 0.079485810 0.081471138 0.083142719 0.087567324 0.091685620 0.096741366 0.099157496 0.108312161 0.108845347 0.110808695 0.113475149 0.115899429 0.117272660 0.131562846 0.134066293 0.137560175 0.138063196 0.145496295 0.146436084 0.148746722 0.161933149 0.169257961 0.170636500 0.171527602 0.175215128 0.180349624 0.193940258 0.205353558 0.211609905 0.214357017 0.219447314 0.236043555 0.253908894 0.254939379 0.305508530 0.317426861 0.349136826 0.376175393 0.415235097 0.451083760 0.502717171 0.537788516 0.566237671 0.597337034 0.628124845 0.637955373 0.675264727 0.736335310 0.742573974 0.746533514 0.753780142 0.765830476 0.770413948 0.783485969 0.785368620 0.785948272 0.792268031 0.803140544 0.805505165 0.815320708 0.822033636 0.835754632 0.849987382 0.859049850 0.860645242 0.870388105 0.885526925 0.890252515 0.898049899 0.903238617 0.911695657 0.923740443 0.925505725 0.976887443 1.385572035 1.453849238</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66102908" y3="-1.61263955" z3="3.32838132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7494935" y3="-2.14478507" z3="2.3626184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66345986" y3="-1.51649293" z3="3.78105268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05519906" y3="-2.2422142" z3="4.00493089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01495843" y3="-0.24136402" z3="3.1392173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59816526" y3="0.33116628" z3="2.39157988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00237012" y3="-0.3666262" z3="2.70586022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90907496" y3="0.60668568" z3="4.41308462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33462653" y3="1.51898462" z3="4.16112779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30777381" y3="0.06705419" z3="5.1704557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25670984" y3="1.01906152" z3="5.03089206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98165878" y3="1.23177358" z3="4.22396036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1304808" y3="1.94970519" z3="5.61395534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90787528" y3="-0.00942842" z3="5.96398511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81649723" y3="-1.14676111" z3="8.22118329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80438439" y3="-1.51229119" z3="7.88648642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94954323" y3="-0.75603863" z3="9.25426148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84993519" y3="-2.34149588" z3="8.29496925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23578911" y3="-3.0881515" z3="9.02128054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87778287" y3="-1.99136888" z3="8.69583987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63582372" y3="-3.01718607" z3="6.94121547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.16059979" y3="-2.2884583" z3="6.26074011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.62180593" y3="-3.22918678" z3="6.49001704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.8026156" y3="-4.3004737" z3="6.97741554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78086342" y3="-4.73762613" z3="5.96062258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30347512" y3="-5.04984447" z3="7.62243617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63497334" y3="-4.10377598" z3="7.46056897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15071116" y3="-3.33884462" z3="6.85121057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66784612" y3="-3.76521112" z3="8.51117607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21757859" y3="-5.04072866" z3="7.39276915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89543134" y3="-0.66391298" z3="5.55558845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40291447" y3="-0.04906293" z3="7.28239552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43200909" y3="0.43058412" z3="7.46544386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35451832" y3="2.04100018" z3="7.9599801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.503795" y3="1.67707051" z3="6.92790661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06110766" y3="2.87474139" z3="8.13248014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63320337" y3="1.21601208" z3="8.64087474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90542616" y3="2.46973366" z3="8.17582643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65113747" y3="3.30851916" z3="7.50450549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78277676" y3="2.85327899" z3="9.20813588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90169439" y3="1.34468954" z3="7.91359758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04960012" y3="0.9435289" z3="6.89264598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07654668" y3="0.50207444" z3="8.60549175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46697521" y3="1.84509604" z3="8.06291047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07838605" y3="2.85356328" z3="7.47214566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97756506" y3="1.54010219" z3="9.02466534">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.661,-1.6126,3.3284;-1.7495,-2.1448,2.3626;-2.6635,-1.5165,3.7811;-1.0552,-2.2422,4.0049;-1.015,-.2414,3.1392;-1.5982,.3312,2.3916;-.0024,-.3666,2.7059;-.9091,.6067,4.4131;-.3346,1.519,4.1611;-.3078,.0671,5.1705;-2.2567,1.0191,5.0309;-2.9817,1.2318,4.224;-2.1305,1.9497,5.614;-2.9079,-.0094,5.964;-2.8165,-1.1468,8.2212;-3.8044,-1.5123,7.8865;-2.9495,-.756,9.2543;-1.8499,-2.3415,8.295;-2.2358,-3.0882,9.0213;-.8778,-1.9914,8.6958;-1.6358,-3.0172,6.9412;-1.1606,-2.2885,6.2607;-2.6218,-3.2292,6.49;-.8026,-4.3005,6.9774;-.7809,-4.7376,5.9606;-1.3035,-5.0498,7.6224;.635,-4.1038,7.4606;1.1507,-3.3388,6.8512;.6678,-3.7652,8.5112;1.2176,-5.0407,7.3928;-3.8954,-.6639,5.5556;-2.4029,-.0491,7.2824;-1.432,.4306,7.4654;-7.3545,2.041,7.96;-7.5038,1.6771,6.9279;-8.0611,2.8747,8.1325;-7.6332,1.216,8.6409;-5.9054,2.4697,8.1758;-5.6511,3.3085,7.5045;-5.7828,2.8533,9.2081;-4.9017,1.3447,7.9136;-5.0496,.9435,6.8926;-5.0765,.5021,8.6055;-3.467,1.8451,8.0629;-3.0784,2.8536,7.4721;-2.9776,1.5401,9.0247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164535277</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">0.001327466087 0.000268382643 0.021943478136 0.008490169594</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="132">-0.007120982 -0.000184572 0.000036175 0.000135425 0.000221722 0.000271345 0.000500353 0.000746909 0.001371392 0.001722135 0.002038039 0.002393373 0.003309513 0.003775756 0.005060769 0.005805154 0.005965234 0.007033202 0.007568984 0.008677321 0.009895999 0.011163273 0.013303404 0.015220379 0.015779132 0.019621823 0.022637882 0.025001256 0.026159803 0.031930220 0.033090241 0.033853964 0.034134348 0.036174085 0.037405759 0.043530020 0.045024931 0.045097257 0.047213067 0.049603675 0.050279472 0.051117411 0.052366894 0.053121102 0.053864909 0.054558135 0.056931621 0.057869902 0.066551908 0.069057749 0.070300858 0.071427711 0.072680975 0.074455657 0.076963753 0.078643653 0.079514630 0.081487826 0.083163587 0.087568783 0.091686539 0.096741310 0.099158135 0.108339874 0.108920172 0.110809449 0.113475634 0.115913479 0.117280464 0.131562711 0.134067909 0.137567943 0.138063607 0.145544873 0.146469497 0.148748893 0.161944440 0.169267779 0.170638265 0.171537327 0.175221844 0.180351138 0.193940554 0.205364243 0.211617696 0.214363022 0.219456828 0.236053463 0.253954229 0.254980756 0.305510302 0.317429582 0.349139661 0.376179407 0.415235306 0.451085696 0.502717631 0.537795864 0.566238262 0.597337483 0.628126649 0.637968339 0.675264802 0.736531816 0.742579225 0.746533747 0.753782666 0.765830516 0.770414764 0.783486399 0.785375955 0.785949915 0.792289685 0.803140968 0.805505425 0.815327538 0.822219057 0.835754808 0.849989551 0.859159504 0.860672639 0.870395172 0.885535621 0.890255052 0.898052484 0.903238721 0.911696355 0.923894388 0.925589487 0.976890080 1.385593079 1.453849393</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.6702587" y3="-1.61060679" z3="3.32620845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76075388" y3="-2.14174863" z3="2.36003897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67139267" y3="-1.51687029" z3="3.78213015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06082826" y3="-2.23968422" z3="4.00009791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.027566" y3="-0.23793551" z3="3.13657461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61589686" y3="0.33535038" z3="2.39344386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01714577" y3="-0.3604794" z3="2.69739895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91606561" y3="0.60726477" z3="4.41195908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34218185" y3="1.51985328" z3="4.15974545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31192425" y3="0.06562845" z3="5.16573044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26085446" y3="1.0193482" z3="5.03610057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9875551" y3="1.23797465" z3="4.23220606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13072599" y3="1.94658254" z3="5.62380904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91184668" y3="-0.01270352" z3="5.96516461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82380261" y3="-1.15840383" z3="8.21790541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80970505" y3="-1.52451763" z3="7.87755651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96243201" y3="-0.77025417" z3="9.25139077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85473244" y3="-2.35112562" z3="8.29450858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24199334" y3="-3.09979388" z3="9.01775363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88598728" y3="-1.99866265" z3="8.70099148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63102143" y3="-3.0247223" z3="6.94165102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15960333" y3="-2.29213124" z3="6.26309447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61346595" y3="-3.24511579" z3="6.4875097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.7876303" y3="-4.30147578" z3="6.98024272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75891994" y3="-4.73819486" z3="5.96402147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28398381" y3="-5.05491985" z3="7.62325481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64658874" y3="-4.09357614" z3="7.46715051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15792008" y3="-3.32463485" z3="6.85938912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67391868" y3="-3.7548306" z3="8.51749323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.23642451" y3="-5.02622311" z3="7.40047285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89943555" y3="-0.66496107" z3="5.55452171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40756716" y3="-0.0579247" z3="7.28350213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43530132" y3="0.41864338" z3="7.46842347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3493564" y3="2.05685382" z3="7.94759024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49457737" y3="1.68952332" z3="6.9152479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05014206" y3="2.89571184" z3="8.1139839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63789692" y3="1.23557451" z3="8.63049002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89849058" y3="2.47626394" z3="8.17200961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63438489" y3="3.31329707" z3="7.50269623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77970955" y3="2.85896587" z3="9.20498384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90108595" y3="1.34375302" z3="7.91505062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04859504" y3="0.94637381" z3="6.89464492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0836729" y3="0.50293904" z3="8.61102295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46384421" y3="1.83503267" z3="8.07040091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06804591" y3="2.84471138" z3="7.48617523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97844147" y3="1.52230673" z3="9.03215008">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6703,-1.6106,3.3262;-1.7608,-2.1417,2.36;-2.6714,-1.5169,3.7821;-1.0608,-2.2397,4.0001;-1.0276,-.2379,3.1366;-1.6159,.3354,2.3934;-.0171,-.3605,2.6974;-.9161,.6073,4.412;-.3422,1.5199,4.1597;-.3119,.0656,5.1657;-2.2609,1.0193,5.0361;-2.9876,1.238,4.2322;-2.1307,1.9466,5.6238;-2.9118,-.0127,5.9652;-2.8238,-1.1584,8.2179;-3.8097,-1.5245,7.8776;-2.9624,-.7703,9.2514;-1.8547,-2.3511,8.2945;-2.242,-3.0998,9.0178;-.886,-1.9987,8.701;-1.631,-3.0247,6.9417;-1.1596,-2.2921,6.2631;-2.6135,-3.2451,6.4875;-.7876,-4.3015,6.9802;-.7589,-4.7382,5.964;-1.284,-5.0549,7.6233;.6466,-4.0936,7.4672;1.1579,-3.3246,6.8594;.6739,-3.7548,8.5175;1.2364,-5.0262,7.4005;-3.8994,-.665,5.5545;-2.4076,-.0579,7.2835;-1.4353,.4186,7.4684;-7.3494,2.0569,7.9476;-7.4946,1.6895,6.9152;-8.0501,2.8957,8.114;-7.6379,1.2356,8.6305;-5.8985,2.4763,8.172;-5.6344,3.3133,7.5027;-5.7797,2.859,9.205;-4.9011,1.3438,7.9151;-5.0486,.9464,6.8946;-5.0837,.5029,8.611;-3.4638,1.835,8.0704;-3.068,2.8447,7.4862;-2.9784,1.5223,9.0322;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722159520449</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">0.001503808891 0.000318627689 0.038095714396 0.008505957179</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="132">-0.007124474 -0.000181206 0.000035852 0.000191583 0.000221171 0.000328434 0.000499280 0.000754079 0.001371586 0.001725771 0.002038696 0.002392567 0.003309695 0.003775614 0.005062562 0.005805140 0.005965214 0.007032796 0.007570995 0.008677279 0.009901976 0.011176756 0.013311924 0.015222210 0.015784460 0.019622143 0.022637944 0.025000683 0.026165888 0.031930084 0.033090437 0.033854295 0.034134609 0.036177191 0.037417803 0.043530912 0.045025000 0.045097165 0.047213139 0.049604165 0.050280358 0.051117462 0.052367643 0.053121195 0.053865948 0.054574413 0.056931268 0.057875100 0.066576215 0.069059615 0.070301394 0.071429820 0.072685233 0.074522725 0.076971588 0.078643320 0.079532289 0.081496729 0.083181554 0.087568672 0.091686674 0.096741511 0.099158376 0.108355368 0.108978930 0.110811175 0.113475687 0.115924647 0.117287754 0.131562622 0.134070030 0.137583974 0.138063795 0.145590788 0.146520877 0.148751529 0.161949743 0.169279642 0.170640160 0.171550292 0.175234549 0.180356931 0.193940781 0.205375782 0.211616727 0.214363588 0.219461068 0.236056343 0.254004934 0.255007125 0.305509284 0.317429604 0.349139757 0.376183108 0.415236028 0.451090847 0.502717981 0.537796845 0.566239128 0.597337945 0.628127844 0.637989937 0.675265475 0.736738301 0.742586592 0.746533859 0.753783308 0.765830566 0.770414826 0.783487577 0.785380692 0.785949906 0.792346647 0.803140902 0.805505659 0.815329312 0.822378025 0.835755654 0.849990152 0.859321627 0.860689051 0.870396306 0.885537179 0.890255108 0.898052479 0.903239795 0.911696571 0.924028067 0.925713733 0.976901516 1.385602525 1.453857399</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67457638" y3="-1.6190962" z3="3.32905239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76768477" y3="-2.15086995" z3="2.36350952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67460758" y3="-1.52393472" z3="3.78710932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06398397" y3="-2.24821244" z3="4.00179585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03128916" y3="-0.2469105" z3="3.13688008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62036721" y3="0.32588112" z3="2.39407536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02170819" y3="-0.37073826" z3="2.6961832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91667333" y3="0.60007231" z3="4.4107648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34067066" y3="1.51074348" z3="4.15637909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31329067" y3="0.05819825" z3="5.16489583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25935444" y3="1.01725079" z3="5.0359225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98511642" y3="1.24073838" z3="4.23255783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1239958" y3="1.94305071" z3="5.62460301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91531807" y3="-0.01359374" z3="5.96328326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83011718" y3="-1.16536241" z3="8.2127312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81345805" y3="-1.53279898" z3="7.86636137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9752451" y3="-0.7787769" z3="9.24599032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.8589762" y3="-2.35624748" z3="8.29297197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2494344" y3="-3.10806652" z3="9.01133888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89354612" y3="-2.00281094" z3="8.70691923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62471249" y3="-3.0248622" z3="6.93922965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15287263" y3="-2.28787764" z3="6.26557851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60392034" y3="-3.24812093" z3="6.47901639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77558555" y3="-4.29774178" z3="6.97821102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74166198" y3="-4.73245169" z3="5.96099472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2706294" y3="-5.05477556" z3="7.61827219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65609126" y3="-4.08387562" z3="7.47037836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16607781" y3="-3.31229273" z3="6.86495557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67840203" y3="-3.74564681" z3="8.52110496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.25040717" y3="-5.01371921" z3="7.40546085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90558073" y3="-0.66142331" z3="5.55007953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.41045801" y3="-0.06421953" z3="7.28090766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43888289" y3="0.41218478" z3="7.46855212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3510181" y3="2.06898278" z3="7.94933044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49628233" y3="1.72761903" z3="6.90880952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05072801" y3="2.90587669" z3="8.1335125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6424391" y3="1.23281958" z3="8.61126758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89965565" y3="2.48013223" z3="8.1844844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.63256743" y3="3.32870964" z3="7.53032112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78140814" y3="2.84362903" z3="9.22458742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90388635" y3="1.35093467" z3="7.90942837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04940868" y3="0.96721961" z3="6.88114358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08853973" y3="0.49788821" z3="8.58582758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46660194" y3="1.83811827" z3="8.07402096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0643987" y3="2.84765161" z3="7.49485074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98429519" y3="1.51718114" z3="9.03423747">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6746,-1.6191,3.3291;-1.7677,-2.1509,2.3635;-2.6746,-1.5239,3.7871;-1.064,-2.2482,4.0018;-1.0313,-.2469,3.1369;-1.6204,.3259,2.3941;-.0217,-.3707,2.6962;-.9167,.6001,4.4108;-.3407,1.5107,4.1564;-.3133,.0582,5.1649;-2.2594,1.0173,5.0359;-2.9851,1.2407,4.2326;-2.124,1.9431,5.6246;-2.9153,-.0136,5.9633;-2.8301,-1.1654,8.2127;-3.8135,-1.5328,7.8664;-2.9752,-.7788,9.246;-1.859,-2.3562,8.293;-2.2494,-3.1081,9.0113;-.8935,-2.0028,8.7069;-1.6247,-3.0249,6.9392;-1.1529,-2.2879,6.2656;-2.6039,-3.2481,6.479;-.7756,-4.2977,6.9782;-.7417,-4.7325,5.961;-1.2706,-5.0548,7.6183;.6561,-4.0839,7.4704;1.1661,-3.3123,6.865;.6784,-3.7456,8.5211;1.2504,-5.0137,7.4055;-3.9056,-.6614,5.5501;-2.4105,-.0642,7.2809;-1.4389,.4122,7.4686;-7.351,2.069,7.9493;-7.4963,1.7276,6.9088;-8.0507,2.9059,8.1335;-7.6424,1.2328,8.6113;-5.8997,2.4801,8.1845;-5.6326,3.3287,7.5303;-5.7814,2.8436,9.2246;-4.9039,1.3509,7.9094;-5.0494,.9672,6.8811;-5.0885,.4979,8.5858;-3.4666,1.8381,8.074;-3.0644,2.8477,7.4949;-2.9843,1.5172,9.0342;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722161499128</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">0.001420279627 0.000289822557 0.038120984780 0.008505716143</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="132">-0.007127492 -0.000111630 0.000044083 0.000141749 0.000228301 0.000275047 0.000505623 0.000754385 0.001372186 0.001725874 0.002038990 0.002394164 0.003310307 0.003775769 0.005064143 0.005805519 0.005965531 0.007032383 0.007571789 0.008677427 0.009903754 0.011182473 0.013320231 0.015223609 0.015786769 0.019623143 0.022638675 0.025000632 0.026170101 0.031930208 0.033090702 0.033854331 0.034134759 0.036181272 0.037428064 0.043531551 0.045025012 0.045097115 0.047213194 0.049604603 0.050280539 0.051117484 0.052367723 0.053121106 0.053866300 0.054591758 0.056930846 0.057875014 0.066593540 0.069061698 0.070301388 0.071430453 0.072687603 0.074600215 0.076975627 0.078645357 0.079558886 0.081504293 0.083199958 0.087568810 0.091687150 0.096741531 0.099159380 0.108365818 0.109025013 0.110812956 0.113476045 0.115934335 0.117294120 0.131562500 0.134071628 0.137601051 0.138064019 0.145632016 0.146582698 0.148752972 0.161955858 0.169294395 0.170642102 0.171568318 0.175240833 0.180357370 0.193940884 0.205387198 0.211619053 0.214365483 0.219466416 0.236064380 0.254040667 0.255022938 0.305511590 0.317429736 0.349140686 0.376195805 0.415236367 0.451092158 0.502717974 0.537798231 0.566239689 0.597338515 0.628127955 0.638008973 0.675265700 0.736923421 0.742587766 0.746534137 0.753783474 0.765830597 0.770414924 0.783488623 0.785387282 0.785952983 0.792403476 0.803141007 0.805505826 0.815329682 0.822487219 0.835756275 0.849990197 0.859479141 0.860704638 0.870396489 0.885555375 0.890255449 0.898052512 0.903240136 0.911698445 0.924152327 0.925801950 0.976912169 1.385603862 1.453877004</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67476041" y3="-1.62693461" z3="3.32952001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76964538" y3="-2.15951119" z3="2.36456189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67430631" y3="-1.52812005" z3="3.78794897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06584661" y3="-2.25703223" z3="4.00287678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02761136" y3="-0.25684376" z3="3.13551838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61499303" y3="0.31651902" z3="2.39170326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01824776" y3="-0.38418988" z3="2.69513474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91037009" y3="0.59198699" z3="4.40811081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33026406" y3="1.49972532" z3="4.15239051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30963041" y3="0.04886145" z3="5.16356972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25147777" y3="1.01630104" z3="5.03245598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97579435" y3="1.24234184" z3="4.22850623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11161062" y3="1.94210151" z3="5.61985137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91109652" y3="-0.01224173" z3="5.9600522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83053471" y3="-1.16178416" z3="8.21018973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81287788" y3="-1.53008289" z3="7.86219196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97771888" y3="-0.77506141" z3="9.243088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85907087" y3="-2.35228401" z3="8.29184998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25137291" y3="-3.10541677" z3="9.00784125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89509508" y3="-1.99915704" z3="8.70912908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6210208" y3="-3.0178734" z3="6.93734846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14415002" y3="-2.28024169" z3="6.26784431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59885083" y3="-3.23646731" z3="6.47214167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77594817" y3="-4.29317501" z3="6.97602178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73928747" y3="-4.72470835" z3="5.95763957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.27562278" y3="-5.05075707" z3="7.61196367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65454073" y3="-4.084678" z3="7.47413785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1686649" y3="-3.31232927" z3="6.87289346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67387495" y3="-3.75015015" z3="8.52613314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.24669406" y3="-5.01577175" z3="7.40805677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8981309" y3="-0.66252798" z3="5.54393552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40994855" y3="-0.06129798" z3="7.27832163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.44037973" y3="0.41835266" z3="7.46913651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35679465" y3="2.06607306" z3="7.96113362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50734617" y3="1.74851194" z3="6.9126763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05837103" y3="2.89492334" z3="8.17163348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63944405" y3="1.21197162" z3="8.60538136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90595285" y3="2.47835981" z3="8.19749292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64548077" y3="3.34084822" z3="7.55944576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78540231" y3="2.82228068" z3="9.24432584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90741408" y3="1.35729245" z3="7.89710649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05385695" y3="0.99624264" z3="6.86313261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08797996" y3="0.49198512" z3="8.56284902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47268696" y3="1.84639364" z3="8.06880231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.06751029" y3="2.85502703" z3="7.49202371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.99383914" y3="1.52299452" z3="9.02981962">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6748,-1.6269,3.3295;-1.7696,-2.1595,2.3646;-2.6743,-1.5281,3.7879;-1.0658,-2.257,4.0029;-1.0276,-.2568,3.1355;-1.615,.3165,2.3917;-.0182,-.3842,2.6951;-.9104,.592,4.4081;-.3303,1.4997,4.1524;-.3096,.0489,5.1636;-2.2515,1.0163,5.0325;-2.9758,1.2423,4.2285;-2.1116,1.9421,5.6199;-2.9111,-.0122,5.9601;-2.8305,-1.1618,8.2102;-3.8129,-1.5301,7.8622;-2.9777,-.7751,9.2431;-1.8591,-2.3523,8.2918;-2.2514,-3.1054,9.0078;-.8951,-1.9992,8.7091;-1.621,-3.0179,6.9373;-1.1442,-2.2802,6.2678;-2.5989,-3.2365,6.4721;-.7759,-4.2932,6.976;-.7393,-4.7247,5.9576;-1.2756,-5.0508,7.612;.6545,-4.0847,7.4741;1.1687,-3.3123,6.8729;.6739,-3.7502,8.5261;1.2467,-5.0158,7.4081;-3.8981,-.6625,5.5439;-2.4099,-.0613,7.2783;-1.4404,.4184,7.4691;-7.3568,2.0661,7.9611;-7.5073,1.7485,6.9127;-8.0584,2.8949,8.1716;-7.6394,1.212,8.6054;-5.906,2.4784,8.1975;-5.6455,3.3408,7.5594;-5.7854,2.8223,9.2443;-4.9074,1.3573,7.8971;-5.0539,.9962,6.8631;-5.088,.492,8.5628;-3.4727,1.8464,8.0688;-3.0675,2.855,7.492;-2.9938,1.523,9.0298;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722160521191</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">0.001949749947 0.000345613107 0.021275323143 0.008493968912</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="132">-0.007128278 -0.000062038 0.000079949 0.000125465 0.000241179 0.000286268 0.000506422 0.000755068 0.001372207 0.001726781 0.002038708 0.002394276 0.003310750 0.003777116 0.005064827 0.005807124 0.005966260 0.007033722 0.007571977 0.008679764 0.009905499 0.011187765 0.013328366 0.015225582 0.015789469 0.019625104 0.022639407 0.025001023 0.026174122 0.031930904 0.033090953 0.033856622 0.034134740 0.036186414 0.037448676 0.043532820 0.045025190 0.045097265 0.047213363 0.049604585 0.050280636 0.051117488 0.052367738 0.053120942 0.053866285 0.054619182 0.056930503 0.057875517 0.066604165 0.069065657 0.070301442 0.071430904 0.072688715 0.074686660 0.076979402 0.078647174 0.079568027 0.081509122 0.083218149 0.087568964 0.091687209 0.096741577 0.099160286 0.108369716 0.109053860 0.110814243 0.113477304 0.115942922 0.117302069 0.131562457 0.134072411 0.137621762 0.138065200 0.145663086 0.146690376 0.148754426 0.161959714 0.169303015 0.170643591 0.171589553 0.175248067 0.180359497 0.193940973 0.205433044 0.211621178 0.214364946 0.219466162 0.236068363 0.254124048 0.255048348 0.305522499 0.317429911 0.349141278 0.376256198 0.415237703 0.451095855 0.502718204 0.537805320 0.566239814 0.597338769 0.628127858 0.638014597 0.675266892 0.737078691 0.742588940 0.746534362 0.753784014 0.765830538 0.770415299 0.783490179 0.785393064 0.785973693 0.792507975 0.803141177 0.805505975 0.815331666 0.822528392 0.835756825 0.849990668 0.859769606 0.860718364 0.870398687 0.885566144 0.890257052 0.898052884 0.903242011 0.911700436 0.924258008 0.925892907 0.976936479 1.385609608 1.453922939</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67182059" y3="-1.62434197" z3="3.32554826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76374257" y3="-2.15779537" z3="2.36078309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67307478" y3="-1.52250143" z3="3.77959695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06764776" y3="-2.25526449" z3="4.00244817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02027604" y3="-0.25615897" z3="3.13276683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60299873" y3="0.31791431" z3="2.3858662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00943984" y3="-0.38655568" z3="2.69679146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.9062001" y3="0.59367492" z3="4.4048533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32532128" y3="1.50107217" z3="4.14977869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30749731" y3="0.0511137" z3="5.16226557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2488997" y3="1.01829222" z3="5.02547522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97234857" y3="1.2410493" z3="4.21983321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1113166" y3="1.94606182" z3="5.61037285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90870468" y3="-0.00787587" z3="5.95558272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82569664" y3="-1.15253608" z3="8.20843906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8091859" y3="-1.52055009" z3="7.86321627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97023051" y3="-0.76409048" z3="9.24108418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85570513" y3="-2.34431432" z3="8.28968779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24967374" y3="-3.09721723" z3="9.00502698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.891173" y3="-1.99333487" z3="8.70771792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61796168" y3="-3.00961264" z3="6.9348557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13113677" y3="-2.27535719" z3="6.26871908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59578836" y3="-3.21807242" z3="6.4648484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78509311" y3="-4.29294413" z3="6.97547642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74473451" y3="-4.72154047" z3="5.95596932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2968981" y3="-5.04778715" z3="7.60505708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64327253" y3="-4.09969663" z3="7.4857659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1704256" y3="-3.33146919" z3="6.89033457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65685539" y3="-3.76704182" z3="8.53846788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.22643953" y3="-5.03665564" z3="7.42323222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89644663" y3="-0.65885369" z3="5.54130158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40658347" y3="-0.05351324" z3="7.27409443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43720529" y3="0.42684331" z3="7.46289974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36017628" y3="2.05060805" z3="7.97712405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51725905" y3="1.73084372" z3="6.93152917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06587622" y3="2.87551011" z3="8.19082963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63246295" y3="1.19695337" z3="8.62479186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91008696" y3="2.47217721" z3="8.20064178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65955729" y3="3.33355351" z3="7.55716243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78330384" y3="2.81971083" z3="9.24470566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90662618" y3="1.35653425" z3="7.89779638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05441325" y3="0.98966611" z3="6.86437323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08029552" y3="0.49154326" z3="8.56160191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47332662" y3="1.85325047" z3="8.06081255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07672462" y3="2.86189137" z3="7.47711313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98805169" y3="1.53727328" z3="9.02124942">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6718,-1.6243,3.3255;-1.7637,-2.1578,2.3608;-2.6731,-1.5225,3.7796;-1.0676,-2.2553,4.0024;-1.0203,-.2562,3.1328;-1.603,.3179,2.3859;-.0094,-.3866,2.6968;-.9062,.5937,4.4049;-.3253,1.5011,4.1498;-.3075,.0511,5.1623;-2.2489,1.0183,5.0255;-2.9723,1.241,4.2198;-2.1113,1.9461,5.6104;-2.9087,-.0079,5.9556;-2.8257,-1.1525,8.2084;-3.8092,-1.5206,7.8632;-2.9702,-.7641,9.2411;-1.8557,-2.3443,8.2897;-2.2497,-3.0972,9.005;-.8912,-1.9933,8.7077;-1.618,-3.0096,6.9349;-1.1311,-2.2754,6.2687;-2.5958,-3.2181,6.4648;-.7851,-4.2929,6.9755;-.7447,-4.7215,5.956;-1.2969,-5.0478,7.6051;.6433,-4.0997,7.4858;1.1704,-3.3315,6.8903;.6569,-3.767,8.5385;1.2264,-5.0367,7.4232;-3.8964,-.6589,5.5413;-2.4066,-.0535,7.2741;-1.4372,.4268,7.4629;-7.3602,2.0506,7.9771;-7.5173,1.7308,6.9315;-8.0659,2.8755,8.1908;-7.6325,1.197,8.6248;-5.9101,2.4722,8.2006;-5.6596,3.3336,7.5572;-5.7833,2.8197,9.2447;-4.9066,1.3565,7.8978;-5.0544,.9897,6.8644;-5.0803,.4915,8.5616;-3.4733,1.8533,8.0608;-3.0767,2.8619,7.4771;-2.9881,1.5373,9.0212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164306404</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">0.001178064019 0.000232023962 0.029347648370 0.008644303524</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="132">-0.007133172 -0.000143083 0.000076034 0.000090090 0.000213347 0.000312464 0.000510430 0.000757537 0.001368920 0.001720631 0.002043797 0.002394922 0.003311673 0.003786036 0.005065263 0.005809631 0.005966721 0.007031742 0.007573642 0.008680327 0.009907443 0.011196314 0.013331251 0.015227209 0.015801301 0.019627779 0.022640640 0.025001610 0.026175714 0.031933176 0.033091596 0.033870153 0.034136226 0.036192641 0.037488692 0.043539087 0.045025401 0.045101027 0.047215093 0.049605767 0.050280684 0.051117524 0.052368524 0.053121008 0.053867042 0.054638631 0.056930651 0.057874832 0.066626664 0.069069576 0.070300763 0.071430048 0.072689248 0.074752577 0.076982796 0.078646695 0.079585938 0.081518227 0.083234980 0.087569529 0.091689462 0.096741521 0.099163979 0.108371749 0.109096977 0.110817125 0.113478385 0.115951531 0.117308527 0.131562542 0.134072180 0.137633725 0.138069067 0.145690561 0.146786060 0.148755044 0.161960478 0.169312781 0.170646525 0.171615393 0.175258228 0.180362066 0.193941329 0.205460815 0.211629716 0.214367519 0.219476413 0.236068460 0.254164019 0.255059525 0.305524023 0.317438144 0.349144348 0.376283289 0.415236881 0.451096029 0.502719203 0.537807690 0.566240142 0.597338893 0.628128130 0.638053167 0.675268124 0.737169538 0.742589232 0.746535372 0.753785513 0.765830708 0.770415485 0.783490942 0.785395342 0.785978543 0.792599171 0.803141506 0.805506298 0.815333507 0.822654900 0.835757244 0.849994632 0.859988391 0.860769045 0.870402704 0.885567536 0.890258975 0.898054891 0.903242750 0.911702368 0.924352054 0.925985887 0.976951234 1.385619937 1.453946997</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68067965" y3="-1.61942202" z3="3.31827797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77153581" y3="-2.15151253" z3="2.35261238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68358478" y3="-1.51021391" z3="3.76715037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08556964" y3="-2.2555335" z3="3.99841613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01713683" y3="-0.25621036" z3="3.12998516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59185142" y3="0.32331554" z3="2.38092138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00518854" y3="-0.39414593" z3="2.69860713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90253183" y3="0.59131644" z3="4.40360576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.31667529" y3="1.49644029" z3="4.15166754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30841139" y3="0.04478342" z3="5.16183592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24543518" y3="1.02032348" z3="5.02097468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.96711677" y3="1.2431198" z3="4.21385048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10733268" y3="1.94866377" z3="5.60465831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90775659" y3="-0.00340411" z3="5.95186554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82522154" y3="-1.14778886" z3="8.2046138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80800464" y3="-1.51665324" z3="7.85855921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97102464" y3="-0.75980369" z3="9.23724674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85423072" y3="-2.33852972" z3="8.28638056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.25084916" y3="-3.0938238" z3="8.99770866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89192665" y3="-1.98814389" z3="8.70988753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60949472" y3="-2.99979171" z3="6.93068516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11126831" y3="-2.2665262" z3="6.2717207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58463712" y3="-3.19924078" z3="6.45121432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78652919" y3="-4.28955532" z3="6.97348947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73711594" y3="-4.71241397" z3="5.95185649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31181118" y3="-5.04433516" z3="7.5922535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.637049" y3="-4.1101945" z3="7.50267291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17680767" y3="-3.34111102" z3="6.91968222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63995979" y3="-3.78572448" z3="8.55814144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21467143" y3="-5.05074407" z3="7.44009374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89625056" y3="-0.65315683" z3="5.53830479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40646871" y3="-0.04846296" z3="7.27051896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43605031" y3="0.43060156" z3="7.45875309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36070653" y3="2.03820823" z3="7.98901832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52294975" y3="1.70450001" z3="6.9481624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06821575" y3="2.86181555" z3="8.19788446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62487057" y3="1.1908506" z3="8.64853698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91067805" y3="2.46857483" z3="8.19873177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66804383" y3="3.32470031" z3="7.54563856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77881956" y3="2.82838195" z3="9.2387548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90574119" y3="1.35385543" z3="7.89983109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05836188" y3="0.98101338" z3="6.87086507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07374389" y3="0.49414185" z3="8.57518722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47302036" y3="1.85524039" z3="8.05468026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.0808427" y3="2.86304149" z3="7.4673442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9847729" y3="1.54401046" z3="9.01504109">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6807,-1.6194,3.3183;-1.7715,-2.1515,2.3526;-2.6836,-1.5102,3.7672;-1.0856,-2.2555,3.9984;-1.0171,-.2562,3.13;-1.5919,.3233,2.3809;-.0052,-.3941,2.6986;-.9025,.5913,4.4036;-.3167,1.4964,4.1517;-.3084,.0448,5.1618;-2.2454,1.0203,5.021;-2.9671,1.2431,4.2139;-2.1073,1.9487,5.6047;-2.9078,-.0034,5.9519;-2.8252,-1.1478,8.2046;-3.808,-1.5167,7.8586;-2.971,-.7598,9.2372;-1.8542,-2.3385,8.2864;-2.2508,-3.0938,8.9977;-.8919,-1.9881,8.7099;-1.6095,-2.9998,6.9307;-1.1113,-2.2665,6.2717;-2.5846,-3.1992,6.4512;-.7865,-4.2896,6.9735;-.7371,-4.7124,5.9519;-1.3118,-5.0443,7.5923;.637,-4.1102,7.5027;1.1768,-3.3411,6.9197;.64,-3.7857,8.5581;1.2147,-5.0507,7.4401;-3.8963,-.6532,5.5383;-2.4065,-.0485,7.2705;-1.4361,.4306,7.4588;-7.3607,2.0382,7.989;-7.5229,1.7045,6.9482;-8.0682,2.8618,8.1979;-7.6249,1.1909,8.6485;-5.9107,2.4686,8.1987;-5.668,3.3247,7.5456;-5.7788,2.8284,9.2388;-4.9057,1.3539,7.8998;-5.0584,.981,6.8709;-5.0737,.4941,8.5752;-3.473,1.8552,8.0547;-3.0808,2.863,7.4673;-2.9848,1.544,9.015;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722160755077</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">0.001610570875 0.000293168355 0.024301387296 0.008519105133</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="132">-0.007131728 -0.000176411 0.000066459 0.000185699 0.000250663 0.000294195 0.000509647 0.000757259 0.001368940 0.001720844 0.002043240 0.002394747 0.003312032 0.003792719 0.005066103 0.005809358 0.005966888 0.007032283 0.007573361 0.008681842 0.009910879 0.011200511 0.013331568 0.015228109 0.015802436 0.019628286 0.022640539 0.025001712 0.026176355 0.031935122 0.033091640 0.033886736 0.034138203 0.036199262 0.037529129 0.043544853 0.045025862 0.045105613 0.047215145 0.049605933 0.050280872 0.051117527 0.052368461 0.053121201 0.053867827 0.054649341 0.056930386 0.057876278 0.066652395 0.069075451 0.070301123 0.071431671 0.072689942 0.074796572 0.076985422 0.078646687 0.079583471 0.081519162 0.083240414 0.087571717 0.091689771 0.096741561 0.099164106 0.108371902 0.109103969 0.110817127 0.113478717 0.115958434 0.117313964 0.131562552 0.134072526 0.137639652 0.138070335 0.145706026 0.146855177 0.148754933 0.161960353 0.169316128 0.170647408 0.171633414 0.175265174 0.180363846 0.193942006 0.205479507 0.211640826 0.214367072 0.219474655 0.236077080 0.254153717 0.255047197 0.305536896 0.317441446 0.349145009 0.376295258 0.415239237 0.451096882 0.502719765 0.537808495 0.566240668 0.597338987 0.628128057 0.638105773 0.675268064 0.737178340 0.742589256 0.746535564 0.753785717 0.765830719 0.770415636 0.783491263 0.785403623 0.785978853 0.792671250 0.803142169 0.805506516 0.815334399 0.822720240 0.835757123 0.849995541 0.860180212 0.860793045 0.870406239 0.885564414 0.890259357 0.898055600 0.903243315 0.911705985 0.924407323 0.926054411 0.976967115 1.385653224 1.453981446</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67680098" y3="-1.61303313" z3="3.31765759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76548056" y3="-2.147834" z3="2.35330932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6795503" y3="-1.5102736" z3="3.76793121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.07599205" y3="-2.24310577" z3="3.99805482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02390504" y3="-0.2455906" z3="3.12539525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60492057" y3="0.32845005" z3="2.3773404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01252311" y3="-0.37671358" z3="2.69119594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91168834" y3="0.60447885" z3="4.39741575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33459782" y3="1.51408044" z3="4.14192174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31012955" y3="0.06429649" z3="5.15406822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25562564" y3="1.02320178" z3="5.01910329">
                           <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="-2.12263987" y3="1.95240863" z3="5.60289239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90893071" y3="-0.00429787" z3="5.95194953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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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>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88351271" y3="-1.98734532" z3="8.70930466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6017168" y3="-2.99732395" z3="6.92959164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09410351" y3="-2.26750535" z3="6.27404913">
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                        </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>
                        <atom elementType="H" id="a25" x3="-0.7354627" y3="-4.71359802" z3="5.95155705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32757083" y3="-5.04690939" z3="7.585207">
                           <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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                        </atom>
                        <atom elementType="H" id="a30" x3="1.19932678" y3="-5.07504546" z3="7.45689172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89649396" y3="-0.65797176" z3="5.54228106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40343072" y3="-0.046341" z3="7.26978282">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43307038" y3="0.43399275" z3="7.45376792">
                           <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="a35" x3="-7.51749036" y3="1.69161928" z3="6.94691595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06587978" y3="2.86376721" z3="8.18143229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62577865" y3="1.19641877" z3="8.65306588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90866117" y3="2.46721117" z3="8.19386091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66373105" y3="3.31772527" z3="7.53365311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77806142" y3="2.83388531" z3="9.23100063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90302457" y3="1.34921083" z3="7.90620483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05396249" y3="0.96501358" z3="6.87906223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07239908" y3="0.49484131" z3="8.58489497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46959632" y3="1.85165009" z3="8.05547059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08292692" y3="2.86108665" z3="7.46491294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97675218" y3="1.54403986" z3="9.01517397">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6768,-1.613,3.3177;-1.7655,-2.1478,2.3533;-2.6796,-1.5103,3.7679;-1.076,-2.2431,3.9981;-1.0239,-.2456,3.1254;-1.6049,.3285,2.3773;-.0125,-.3767,2.6912;-.9117,.6045,4.3974;-.3346,1.5141,4.1419;-.3101,.0643,5.1541;-2.2556,1.0232,5.0191;-2.9814,1.241,4.2142;-2.1226,1.9524,5.6029;-2.9089,-.0043,5.9519;-2.8174,-1.1461,8.2058;-3.8012,-1.5157,7.8636;-2.9597,-.7572,9.2386;-1.8461,-2.3367,8.2857;-2.2427,-3.0925,8.9965;-.8835,-1.9873,8.7093;-1.6017,-2.9973,6.9296;-1.0941,-2.2675,6.274;-2.5765,-3.1869,6.4456;-.7903,-4.2944,6.9742;-.7355,-4.7136,5.9516;-1.3276,-5.0469,7.5852;.6296,-4.1296,7.5172;1.1817,-3.3633,6.942;.6252,-3.8087,8.5736;1.1993,-5.075,7.4569;-3.8965,-.658,5.5423;-2.4034,-.0463,7.2698;-1.4331,.434,7.4538;-7.3581,2.0362,7.9848;-7.5175,1.6916,6.9469;-8.0659,2.8638,8.1814;-7.6258,1.1964,8.6531;-5.9087,2.4672,8.1939;-5.6637,3.3177,7.5337;-5.7781,2.8339,9.231;-4.903,1.3492,7.9062;-5.054,.965,6.8791;-5.0724,.4948,8.5849;-3.4696,1.8517,8.0555;-3.0829,2.8611,7.4649;-2.9768,1.544,9.0152;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722163989907</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">0.001197939871 0.000295886330 0.024894717277 0.008511697308</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="132">-0.007132122 -0.000085549 0.000060617 0.000145246 0.000231981 0.000284330 0.000509997 0.000756840 0.001369628 0.001721568 0.002043480 0.002395774 0.003312978 0.003797345 0.005066743 0.005809904 0.005967163 0.007032268 0.007575768 0.008685223 0.009910641 0.011200659 0.013331718 0.015228551 0.015803562 0.019629480 0.022640295 0.025001981 0.026176546 0.031937171 0.033091673 0.033910681 0.034141691 0.036207957 0.037582941 0.043552899 0.045026523 0.045111435 0.047215958 0.049606289 0.050281204 0.051117514 0.052368199 0.053120920 0.053867334 0.054666304 0.056932239 0.057873152 0.066679966 0.069080370 0.070301892 0.071431619 0.072693722 0.074845034 0.076987286 0.078648371 0.079582287 0.081519655 0.083247062 0.087576370 0.091690494 0.096741612 0.099163996 0.108372712 0.109113621 0.110817333 0.113478648 0.115967178 0.117321324 0.131562851 0.134072338 0.137642608 0.138072956 0.145718713 0.146936610 0.148754933 0.161960012 0.169325043 0.170648941 0.171653197 0.175278816 0.180368577 0.193941986 0.205484759 0.211637895 0.214381642 0.219486960 0.236075336 0.254153337 0.255035524 0.305536428 0.317441352 0.349149537 0.376306212 0.415239167 0.451096975 0.502719899 0.537822729 0.566240813 0.597339063 0.628128857 0.638181445 0.675268053 0.737188401 0.742589387 0.746536410 0.753785817 0.765831517 0.770415640 0.783491854 0.785407715 0.785982692 0.792748449 0.803142356 0.805507008 0.815335945 0.822797694 0.835757909 0.849997323 0.860310415 0.860855185 0.870407882 0.885575862 0.890260681 0.898055428 0.903249199 0.911706881 0.924456573 0.926160381 0.976973842 1.385728593 1.454013399</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66798496" y3="-1.60937287" z3="3.32326798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75555588" y3="-2.14783932" z3="2.3609642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66961808" y3="-1.5173941" z3="3.77848989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05570468" y3="-2.23047988" z3="4.00198274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03232972" y3="-0.23448648" z3="3.12395084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62540546" y3="0.33165978" z3="2.3789126">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02225912" y3="-0.35465063" z3="2.68297743">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92155273" y3="0.61876673" z3="4.39400431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35445135" y3="1.53372449" z3="4.1344144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31100118" y3="0.08508448" z3="5.14841421">
                           <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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83753535" y3="-2.33562526" z3="8.28863416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23167784" y3="-3.0897168" z3="9.00255401">
                           <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="a21" x3="-1.60103479" y3="-2.99869823" z3="6.93239783">
                           <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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                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79745237" y3="-4.30061505" z3="6.97590591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74786541" y3="-4.7215301" z3="5.9538316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33772419" y3="-5.0488785" z3="7.58890712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62443795" y3="-4.14447546" z3="7.51504057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18006809" y3="-3.383024" z3="6.93772804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.62449186" y3="-3.82175926" z3="8.57066729">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.18778112" y3="-5.09384195" z3="7.45490626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89433119" y3="-0.66583259" z3="5.55069578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39868457" y3="-0.04564196" z3="7.2724289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42966326" y3="0.43876936" z3="7.45355178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35439944" y3="2.03603712" z3="7.96900895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50662465" y3="1.68572702" z3="6.93222718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06155519" y3="2.86514596" z3="8.15653757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6283597" y3="1.20055304" z3="8.63961482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90548038" y3="2.46554282" z3="8.18604141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65499047" y3="3.31274568" z3="7.52418191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78134124" y3="2.83815353" z3="9.22264468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90055014" y3="1.34530929" z3="7.90820648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05264702" y3="0.95680866" z3="6.88495693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07022494" y3="0.49590029" z3="8.59638379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46716858" y3="1.84817404" z3="8.05817963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07914569" y3="2.85760189" z3="7.47020906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97696101" y3="1.5401315" z3="9.01827375">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.668,-1.6094,3.3233;-1.7556,-2.1478,2.361;-2.6696,-1.5174,3.7785;-1.0557,-2.2305,4.002;-1.0323,-.2345,3.124;-1.6254,.3317,2.3789;-.0223,-.3547,2.683;-.9216,.6188,4.394;-.3545,1.5337,4.1344;-.311,.0851,5.1484;-2.2664,1.0259,5.0213;-2.9971,1.2377,4.2192;-2.1389,1.9561,5.6047;-2.9086,-.0067,5.9563;-2.8079,-1.1442,8.2119;-3.7937,-1.5139,7.8754;-2.9448,-.7537,9.2447;-1.8375,-2.3356,8.2886;-2.2317,-3.0897,9.0026;-.8724,-1.987,8.7069;-1.601,-2.9987,6.9324;-1.0914,-2.2725,6.2747;-2.5782,-3.1831,6.4517;-.7975,-4.3006,6.9759;-.7479,-4.7215,5.9538;-1.3377,-5.0489,7.5889;.6244,-4.1445,7.515;1.1801,-3.383,6.9377;.6245,-3.8218,8.5707;1.1878,-5.0938,7.4549;-3.8943,-.6658,5.5507;-2.3987,-.0456,7.2724;-1.4297,.4388,7.4536;-7.3544,2.036,7.969;-7.5066,1.6857,6.9322;-8.0616,2.8651,8.1565;-7.6284,1.2006,8.6396;-5.9055,2.4655,8.186;-5.655,3.3127,7.5242;-5.7813,2.8382,9.2226;-4.9006,1.3453,7.9082;-5.0526,.9568,6.885;-5.0702,.4959,8.5964;-3.4672,1.8482,8.0582;-3.0791,2.8576,7.4702;-2.977,1.5401,9.0183;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722163182862</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">0.001503102807 0.000318711677 0.032583161178 0.008474486278</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="132">-0.007135007 -0.000371378 0.000046462 0.000116805 0.000258882 0.000280713 0.000494159 0.000762219 0.001363016 0.001717173 0.002044058 0.002397033 0.003313072 0.003798079 0.005065845 0.005809657 0.005965777 0.007034761 0.007575840 0.008685912 0.009912868 0.011201219 0.013334857 0.015229010 0.015813486 0.019629242 0.022643308 0.025003242 0.026177300 0.031941726 0.033093250 0.033955736 0.034150119 0.036225894 0.037663293 0.043557665 0.045027622 0.045116808 0.047219955 0.049606785 0.050280713 0.051117819 0.052368345 0.053120499 0.053867073 0.054694673 0.056935700 0.057873146 0.066725553 0.069079159 0.070301446 0.071431668 0.072702060 0.074910361 0.076990043 0.078656245 0.079594768 0.081525172 0.083260424 0.087585443 0.091691005 0.096742698 0.099164104 0.108373607 0.109123236 0.110818073 0.113478972 0.115980275 0.117330955 0.131563771 0.134073001 0.137652659 0.138074409 0.145738978 0.147022489 0.148757335 0.161961330 0.169355899 0.170652000 0.171690774 0.175305714 0.180380307 0.193942466 0.205498616 0.211630977 0.214410444 0.219500583 0.236070562 0.254141626 0.255023085 0.305539462 0.317443001 0.349153835 0.376330754 0.415239252 0.451097102 0.502720442 0.537845597 0.566240978 0.597340489 0.628128774 0.638236568 0.675268344 0.737196224 0.742589880 0.746536964 0.753785994 0.765834342 0.770416027 0.783491869 0.785406316 0.785984338 0.792863737 0.803142313 0.805507151 0.815339586 0.822839080 0.835759117 0.849998296 0.860420919 0.860982715 0.870407936 0.885588348 0.890263393 0.898056678 0.903249549 0.911706814 0.924520196 0.926325407 0.976982122 1.385849644 1.454044732</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.67709212" y3="-1.59987693" z3="3.31716181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7653383" y3="-2.13605271" z3="2.35354681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67846922" y3="-1.50857235" z3="3.77303523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06509787" y3="-2.22270023" z3="3.99446543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.04103832" y3="-0.2250337" z3="3.12084353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6343995" y3="0.34325218" z3="2.37799028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03166686" y3="-0.34432396" z3="2.67866761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92874462" y3="0.62456247" z3="4.3930711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.36367844" y3="1.54099179" z3="4.1349956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31607616" y3="0.0897912" z3="5.14471483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.27296924" y3="1.02741327" z3="5.02407957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.00630214" y3="1.23774634" z3="4.22411006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14705404" y3="1.95735854" z3="5.60836274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90973207" y3="-0.00709368" z3="5.96010342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.801528" y3="-1.14443748" z3="8.21558744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.78797406" y3="-1.51500824" z3="7.88200978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93552317" y3="-0.75450647" z3="9.24895238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82968618" y3="-2.33488007" z3="8.28891522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22245327" y3="-3.09050266" z3="9.00199926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86441331" y3="-1.98629377" z3="8.70705785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.59324497" y3="-2.99605979" z3="6.93156433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07791466" y3="-2.27129877" z3="6.27637421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57014252" y3="-3.17464557" z3="6.44787487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79685995" y3="-4.30234628" z3="6.9753094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74161556" y3="-4.71858867" z3="5.95134029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3463732" y3="-5.0506326" z3="7.58061826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62169485" y3="-4.15664021" z3="7.52725741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18622257" y3="-3.394265" z3="6.95907398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.6151081" y3="-3.84070012" z3="8.58539658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18059792" y3="-5.10843207" z3="7.46575839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8950751" y3="-0.66811838" z3="5.55754282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39685798" y3="-0.04430655" z3="7.2756592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4267764" y3="0.43917692" z3="7.45274897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35108563" y3="2.03486499" z3="7.95721109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49747067" y3="1.66536103" z3="6.92567785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05833434" y3="2.86975328" z3="8.12395441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63121962" y3="1.21244294" z3="8.64217334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90266059" y3="2.465369" z3="8.17533771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64673529" y3="3.30218992" z3="7.50189062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78225156" y3="2.85103133" z3="9.20682588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.89731947" y3="1.33918074" z3="7.91890044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04523165" y3="0.9321176" z3="6.89940937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.070959" y3="0.4996135" z3="8.61458187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46273562" y3="1.84212656" z3="8.06269632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08073637" y3="2.85356877" z3="7.47071043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.96675523" y3="1.53786013" z3="9.02233026">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6771,-1.5999,3.3172;-1.7653,-2.1361,2.3535;-2.6785,-1.5086,3.773;-1.0651,-2.2227,3.9945;-1.041,-.225,3.1208;-1.6344,.3433,2.378;-.0317,-.3443,2.6787;-.9287,.6246,4.3931;-.3637,1.541,4.135;-.3161,.0898,5.1447;-2.273,1.0274,5.0241;-3.0063,1.2377,4.2241;-2.1471,1.9574,5.6084;-2.9097,-.0071,5.9601;-2.8015,-1.1444,8.2156;-3.788,-1.515,7.882;-2.9355,-.7545,9.249;-1.8297,-2.3349,8.2889;-2.2225,-3.0905,9.002;-.8644,-1.9863,8.7071;-1.5932,-2.9961,6.9316;-1.0779,-2.2713,6.2764;-2.5701,-3.1746,6.4479;-.7969,-4.3023,6.9753;-.7416,-4.7186,5.9513;-1.3464,-5.0506,7.5806;.6217,-4.1566,7.5273;1.1862,-3.3943,6.9591;.6151,-3.8407,8.5854;1.1806,-5.1084,7.4658;-3.8951,-.6681,5.5575;-2.3969,-.0443,7.2757;-1.4268,.4392,7.4527;-7.3511,2.0349,7.9572;-7.4975,1.6654,6.9257;-8.0583,2.8698,8.124;-7.6312,1.2124,8.6422;-5.9027,2.4654,8.1753;-5.6467,3.3022,7.5019;-5.7823,2.851,9.2068;-4.8973,1.3392,7.9189;-5.0452,.9321,6.8994;-5.071,.4996,8.6146;-3.4627,1.8421,8.0627;-3.0807,2.8536,7.4707;-2.9668,1.5379,9.0223;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722152104942</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">0.002008275786 0.000429526696 0.028806926197 0.008473342808</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="132">-0.007135141 -0.000229743 0.000074722 0.000128798 0.000255999 0.000318706 0.000495633 0.000759312 0.001365495 0.001718493 0.002046941 0.002400146 0.003313264 0.003798685 0.005066530 0.005809580 0.005966416 0.007036129 0.007590529 0.008692536 0.009913158 0.011200985 0.013337527 0.015229087 0.015816007 0.019629083 0.022642596 0.025003369 0.026177815 0.031949873 0.033094605 0.034002948 0.034166991 0.036244067 0.037769063 0.043568930 0.045028328 0.045124739 0.047225696 0.049606989 0.050280929 0.051118466 0.052369437 0.053120441 0.053867303 0.054739034 0.056936777 0.057873760 0.066780545 0.069086561 0.070301516 0.071431703 0.072709377 0.074989143 0.076991961 0.078663579 0.079597010 0.081526346 0.083274391 0.087594088 0.091691368 0.096743582 0.099164232 0.108374547 0.109127026 0.110818183 0.113479776 0.116002567 0.117348794 0.131564278 0.134073031 0.137658699 0.138074589 0.145763245 0.147153278 0.148758315 0.161961093 0.169394832 0.170658758 0.171751631 0.175347105 0.180389650 0.193943184 0.205502944 0.211627867 0.214427040 0.219544415 0.236071187 0.254171458 0.255018654 0.305541186 0.317442992 0.349157709 0.376352050 0.415241808 0.451097144 0.502720573 0.537885694 0.566241657 0.597340682 0.628128703 0.638372298 0.675268498 0.737196938 0.742589785 0.746537360 0.753786089 0.765834531 0.770417384 0.783492159 0.785407200 0.785985882 0.793018064 0.803142477 0.805507162 0.815344351 0.822954076 0.835759080 0.850000368 0.860516983 0.861255784 0.870408765 0.885640183 0.890263033 0.898057501 0.903249690 0.911707150 0.924598621 0.926620769 0.976983628 1.386083229 1.454098589</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66933489" y3="-1.6090874" z3="3.32213577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75742673" y3="-2.1459395" z3="2.35890012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67098837" y3="-1.51606289" z3="3.77709819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05849993" y3="-2.23221799" z3="4.00019296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.03133221" y3="-0.23516998" z3="3.12518662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62229779" y3="0.33254088" z3="2.37991437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02096491" y3="-0.35643837" z3="2.68558752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92105494" y3="0.61665182" z3="4.39617209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35268293" y3="1.53105314" z3="4.13806475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3121325" y3="0.0817535" z3="5.15081548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2661125" y3="1.02457633" z3="5.02233827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99620439" y3="1.23630712" z3="4.21974882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13867118" y3="1.95493463" z3="5.60557102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90898645" y3="-0.0072202" z3="5.95751365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80786131" y3="-1.14456565" z3="8.21328528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79381758" y3="-1.51426958" z3="7.87732854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94399026" y3="-0.75433764" z3="9.24627588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83720965" y3="-2.33589712" z3="8.28890055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2302364" y3="-3.09000293" z3="9.00342813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87159235" y3="-1.98699583" z3="8.70595313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6021588" y3="-2.99912482" z3="6.93242235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09452365" y3="-2.27252397" z3="6.27357363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.57987639" y3="-3.18502148" z3="6.45338431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79699625" y3="-4.29995731" z3="6.97490992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74804902" y3="-4.72048373" z3="5.95251296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33577646" y3="-5.0490138" z3="7.58836952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62534316" y3="-4.1422251" z3="7.51260905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17930216" y3="-3.37952319" z3="6.93513747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.62641978" y3="-3.82046465" z3="8.56873627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18984216" y3="-5.09066187" z3="7.45091496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89457441" y3="-0.66634702" z3="5.55188831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39930719" y3="-0.04557124" z3="7.27390082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42996485" y3="0.43818117" z3="7.45439937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35492228" y3="2.0369823" z3="7.96791451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50683729" y3="1.68431659" z3="6.93178586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06223588" y3="2.86713562" z3="8.15276133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62946105" y3="1.20319288" z3="8.64062056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90606515" y3="2.46671129" z3="8.18468442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65484525" y3="3.31232809" z3="7.52087041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78196281" y3="2.84019393" z3="9.22026934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90074914" y3="1.34546532" z3="7.910163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05044243" y3="0.95346105" z3="6.88651637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07208555" y3="0.49701807" z3="8.5969076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46708557" y3="1.84793996" z3="8.05932297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08068989" y3="2.85790679" z3="7.46947903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97486954" y3="1.54092899" z3="9.01942275">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6693,-1.6091,3.3221;-1.7574,-2.1459,2.3589;-2.671,-1.5161,3.7771;-1.0585,-2.2322,4.0002;-1.0313,-.2352,3.1252;-1.6223,.3325,2.3799;-.021,-.3564,2.6856;-.9211,.6167,4.3962;-.3527,1.5311,4.1381;-.3121,.0818,5.1508;-2.2661,1.0246,5.0223;-2.9962,1.2363,4.2197;-2.1387,1.9549,5.6056;-2.909,-.0072,5.9575;-2.8079,-1.1446,8.2133;-3.7938,-1.5143,7.8773;-2.944,-.7543,9.2463;-1.8372,-2.3359,8.2889;-2.2302,-3.09,9.0034;-.8716,-1.987,8.706;-1.6022,-2.9991,6.9324;-1.0945,-2.2725,6.2736;-2.5799,-3.185,6.4534;-.797,-4.3,6.9749;-.748,-4.7205,5.9525;-1.3358,-5.049,7.5884;.6253,-4.1422,7.5126;1.1793,-3.3795,6.9351;.6264,-3.8205,8.5687;1.1898,-5.0907,7.4509;-3.8946,-.6663,5.5519;-2.3993,-.0456,7.2739;-1.43,.4382,7.4544;-7.3549,2.037,7.9679;-7.5068,1.6843,6.9318;-8.0622,2.8671,8.1528;-7.6295,1.2032,8.6406;-5.9061,2.4667,8.1847;-5.6548,3.3123,7.5209;-5.782,2.8402,9.2203;-4.9007,1.3455,7.9102;-5.0504,.9535,6.8865;-5.0721,.497,8.5969;-3.4671,1.8479,8.0593;-3.0807,2.8579,7.4695;-2.9749,1.5409,9.0194;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722166796866</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">0.000544408133 0.000106781902 0.024936938778 0.008502589606</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="132">-0.007134466 -0.002850769 0.000056446 0.000147291 0.000197278 0.000348728 0.000543919 0.000717875 0.001340431 0.001689348 0.002041521 0.002353736 0.003307519 0.003799749 0.005068342 0.005807328 0.005966950 0.007028814 0.007602779 0.008699236 0.009913809 0.011194319 0.013346261 0.015229749 0.015812297 0.019630522 0.022643047 0.025004249 0.026178280 0.031969406 0.033096923 0.034079460 0.034302538 0.036304795 0.038268606 0.043649180 0.045031083 0.045176123 0.047273697 0.049608640 0.050286266 0.051120906 0.052372583 0.053120570 0.053875758 0.054873948 0.056938535 0.057892969 0.066893451 0.069107740 0.070302283 0.071436151 0.072727348 0.075231691 0.076994760 0.078692081 0.079607468 0.081524327 0.083310984 0.087619185 0.091695953 0.096745117 0.099165271 0.108374915 0.109126704 0.110818423 0.113480198 0.116059996 0.117401679 0.131565491 0.134075083 0.137679468 0.138073965 0.145829615 0.147814800 0.148773012 0.161965830 0.169491986 0.170672896 0.171985395 0.175487455 0.180418932 0.193942950 0.205605448 0.211656312 0.214444726 0.219617931 0.236081089 0.254236450 0.255031825 0.305554071 0.317443325 0.349165102 0.376585676 0.415244096 0.451099944 0.502722556 0.537983909 0.566241923 0.597341429 0.628128989 0.638678200 0.675270984 0.737196441 0.742591628 0.746542414 0.753786446 0.765833988 0.770421983 0.783492932 0.785407939 0.785999065 0.793578845 0.803142869 0.805507492 0.815350350 0.823123340 0.835758611 0.850002972 0.860600033 0.862180881 0.870415207 0.885710294 0.890262491 0.898064228 0.903250603 0.911723879 0.924711634 0.927198861 0.977014452 1.386853933 1.454384843</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68417997" y3="-1.60695212" z3="3.3158258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77528799" y3="-2.13575629" z3="2.34846714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68610995" y3="-1.50538782" z3="3.76822951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08343686" y3="-2.24240605" z3="3.99149471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02876816" y3="-0.23939683" z3="3.13057928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60826415" y3="0.33916297" z3="2.38450005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01695003" y3="-0.37006142" z3="2.69686605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91730657" y3="0.60449712" z3="4.40675459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33985668" y3="1.51535509" z3="4.1564085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31653832" y3="0.06033753" z3="5.16140991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26235289" y3="1.01913756" z3="5.02870363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99015597" y3="1.2316558" z3="4.22433603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13328784" y3="1.95002311" z3="5.6104008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90962398" y3="-0.00891478" z3="5.96487623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80765724" y3="-1.14671773" z3="8.22031347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79468371" y3="-1.5158628" z3="7.8867546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94074893" y3="-0.75773973" z3="9.25418194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83576735" y3="-2.33752148" z3="8.29082331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22542208" y3="-3.09367522" z3="9.00501821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86934435" y3="-1.98792284" z3="8.70541803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60378322" y3="-2.99739624" z3="6.93220137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10243858" y3="-2.2672725" z3="6.27232492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58291531" y3="-3.18688737" z3="6.45707483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79209594" y3="-4.29448085" z3="6.96845304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74424262" y3="-4.71135944" z3="5.94447846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32519137" y3="-5.0482779" z3="7.58121691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63140167" y3="-4.13138166" z3="7.5021461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17901312" y3="-3.36217145" z3="6.92703843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63423931" y3="-3.81570125" z3="8.5600715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2010219" y3="-5.0763406" z3="7.4331165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89822689" y3="-0.66452816" z3="5.5600328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40007227" y3="-0.04763044" z3="7.28087618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4302571" y3="0.43556828" z3="7.46132495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35548194" y3="2.03904804" z3="7.95815543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50490898" y3="1.67277964" z3="6.92656928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06092135" y3="2.87295651" z3="8.12975102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63462832" y3="1.21546194" z3="8.64124922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90639888" y3="2.46854593" z3="8.17361127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65242609" y3="3.30577378" z3="7.50081012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78584156" y3="2.85807055" z3="9.20558195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90191651" y3="1.34353606" z3="7.91495604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05234255" y3="0.94184249" z3="6.89744131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07335896" y3="0.50359728" z3="8.61688622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46832466" y3="1.84781381" z3="8.06346533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07945573" y3="2.85507929" z3="7.47402518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97867298" y3="1.54195642" z3="9.02366807">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6842,-1.607,3.3158;-1.7753,-2.1358,2.3485;-2.6861,-1.5054,3.7682;-1.0834,-2.2424,3.9915;-1.0288,-.2394,3.1306;-1.6083,.3392,2.3845;-.017,-.3701,2.6969;-.9173,.6045,4.4068;-.3399,1.5154,4.1564;-.3165,.0603,5.1614;-2.2624,1.0191,5.0287;-2.9902,1.2317,4.2243;-2.1333,1.95,5.6104;-2.9096,-.0089,5.9649;-2.8077,-1.1467,8.2203;-3.7947,-1.5159,7.8868;-2.9407,-.7577,9.2542;-1.8358,-2.3375,8.2908;-2.2254,-3.0937,9.005;-.8693,-1.9879,8.7054;-1.6038,-2.9974,6.9322;-1.1024,-2.2673,6.2723;-2.5829,-3.1869,6.4571;-.7921,-4.2945,6.9685;-.7442,-4.7114,5.9445;-1.3252,-5.0483,7.5812;.6314,-4.1314,7.5021;1.179,-3.3622,6.927;.6342,-3.8157,8.5601;1.201,-5.0763,7.4331;-3.8982,-.6645,5.56;-2.4001,-.0476,7.2809;-1.4303,.4356,7.4613;-7.3555,2.039,7.9582;-7.5049,1.6728,6.9266;-8.0609,2.873,8.1298;-7.6346,1.2155,8.6412;-5.9064,2.4685,8.1736;-5.6524,3.3058,7.5008;-5.7858,2.8581,9.2056;-4.9019,1.3435,7.915;-5.0523,.9418,6.8974;-5.0734,.5036,8.6169;-3.4683,1.8478,8.0635;-3.0795,2.8551,7.474;-2.9787,1.542,9.0237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722147187016</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">0.003931895745 0.000739080025 0.030386737329 0.008508553411</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="132">-0.007135646 -0.000191685 0.000063907 0.000180969 0.000196472 0.000352043 0.000544219 0.000767067 0.001351728 0.001698405 0.002045120 0.002366976 0.003311973 0.003800344 0.005068559 0.005808139 0.005967709 0.007029273 0.007608070 0.008699022 0.009913783 0.011194501 0.013355886 0.015229813 0.015812256 0.019630715 0.022643400 0.025004101 0.026178875 0.031975539 0.033096972 0.034084811 0.034338321 0.036318298 0.038400842 0.043666455 0.045031274 0.045191408 0.047287833 0.049608612 0.050287744 0.051121546 0.052372705 0.053120932 0.053876350 0.054911315 0.056937904 0.057896890 0.066917686 0.069117423 0.070302245 0.071437253 0.072729403 0.075300199 0.076996432 0.078693257 0.079606725 0.081524747 0.083317226 0.087628154 0.091696816 0.096745722 0.099165242 0.108374872 0.109126605 0.110819600 0.113480310 0.116092634 0.117430168 0.131566089 0.134075255 0.137705371 0.138077241 0.145843223 0.148186659 0.148777727 0.161973668 0.169523990 0.170683284 0.172127700 0.175597257 0.180437439 0.193945595 0.205686067 0.211665920 0.214446239 0.219652899 0.236088369 0.254219929 0.255030079 0.305557192 0.317445561 0.349166924 0.376736166 0.415246561 0.451101139 0.502723015 0.538087503 0.566241940 0.597341539 0.628129264 0.638874179 0.675275791 0.737196781 0.742591650 0.746544087 0.753786828 0.765833777 0.770422241 0.783492974 0.785409511 0.786013672 0.794371403 0.803142831 0.805507583 0.815350275 0.823215143 0.835758475 0.850003428 0.860639981 0.863237550 0.870423604 0.885720950 0.890262866 0.898070447 0.903253158 0.911725000 0.924772240 0.927757477 0.977022888 1.387790503 1.454635920</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.69166405" y3="-1.61126651" z3="3.3195852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7871568" y3="-2.13791667" z3="2.35144149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69274253" y3="-1.50311876" z3="3.77264318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.09540744" y3="-2.25224183" z3="3.99394287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02650794" y3="-0.24805675" z3="3.13646606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60152062" y3="0.33546124" z3="2.39081404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01527971" y3="-0.38513026" z3="2.70320265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90983248" y3="0.59368126" z3="4.41380003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32569473" y3="1.50074965" z3="4.16484473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.31316964" y3="0.04457106" z3="5.16820738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25267752" y3="1.01741182" z3="5.03539734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97831405" y3="1.23592477" z3="4.23048417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1180627" y3="1.94678239" z3="5.61865392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90716988" y3="-0.00772788" z3="5.96945563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81412687" y3="-1.14781571" z3="8.22424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80065553" y3="-1.51538653" z3="7.8879714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94875734" y3="-0.76090439" z3="9.25844263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84320578" y3="-2.33962203" z3="8.29356225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23338295" y3="-3.0965248" z3="9.00680641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87650853" y3="-1.99106947" z3="8.70854073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61226692" y3="-2.99754677" z3="6.93378486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11935578" y3="-2.26313634" z3="6.27210386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.5921991" y3="-3.19392896" z3="6.46310234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79003837" y3="-4.28809978" z3="6.96459412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74988299" y3="-4.70699722" z3="5.94125014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31001131" y3="-5.04480255" z3="7.58510836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63798894" y3="-4.11158918" z3="7.48138811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17270749" y3="-3.34052451" z3="6.89665169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65012513" y3="-3.79125398" z3="8.53762545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21466429" y3="-5.05201277" z3="7.4101095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89440493" y3="-0.66195697" z3="5.56129528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40365354" y3="-0.04641409" z3="7.28834819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43177156" y3="0.4319445" z3="7.47044752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35541633" y3="2.04131248" z3="7.95146442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50104481" y3="1.66978962" z3="6.9207837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06127986" y3="2.87727147" z3="8.11570827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63758852" y3="1.22109458" z3="8.63764882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90670163" y3="2.47030288" z3="8.17070262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64837134" y3="3.30377332" z3="7.49415274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78780507" y3="2.85944304" z3="9.20010128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90266483" y3="1.34252788" z3="7.92040343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0478231" y3="0.93352725" z3="6.90202704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07963746" y3="0.5048897" z3="8.61723548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46779414" y3="1.84302766" z3="8.06785712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08135249" y3="2.85243916" z3="7.47536717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97655348" y3="1.53957518" z3="9.03012464">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6917,-1.6113,3.3196;-1.7872,-2.1379,2.3514;-2.6927,-1.5031,3.7726;-1.0954,-2.2522,3.9939;-1.0265,-.2481,3.1365;-1.6015,.3355,2.3908;-.0153,-.3851,2.7032;-.9098,.5937,4.4138;-.3257,1.5007,4.1648;-.3132,.0446,5.1682;-2.2527,1.0174,5.0354;-2.9783,1.2359,4.2305;-2.1181,1.9468,5.6187;-2.9072,-.0077,5.9695;-2.8141,-1.1478,8.2242;-3.8007,-1.5154,7.888;-2.9488,-.7609,9.2584;-1.8432,-2.3396,8.2936;-2.2334,-3.0965,9.0068;-.8765,-1.9911,8.7085;-1.6123,-2.9975,6.9338;-1.1194,-2.2631,6.2721;-2.5922,-3.1939,6.4631;-.79,-4.2881,6.9646;-.7499,-4.707,5.9413;-1.31,-5.0448,7.5851;.638,-4.1116,7.4814;1.1727,-3.3405,6.8967;.6501,-3.7913,8.5376;1.2147,-5.052,7.4101;-3.8944,-.662,5.5613;-2.4037,-.0464,7.2883;-1.4318,.4319,7.4704;-7.3554,2.0413,7.9515;-7.501,1.6698,6.9208;-8.0613,2.8773,8.1157;-7.6376,1.2211,8.6376;-5.9067,2.4703,8.1707;-5.6484,3.3038,7.4942;-5.7878,2.8594,9.2001;-4.9027,1.3425,7.9204;-5.0478,.9335,6.902;-5.0796,.5049,8.6172;-3.4678,1.843,8.0679;-3.0814,2.8524,7.4754;-2.9766,1.5396,9.0301;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722156230900</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">0.002149727638 0.000415960441 0.032247663646 0.008509993251</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="132">-0.007142104 -0.000572110 0.000073795 0.000184770 0.000255967 0.000339155 0.000542907 0.000748379 0.001353778 0.001697123 0.002044588 0.002361350 0.003314619 0.003800316 0.005068823 0.005807757 0.005969289 0.007029903 0.007619740 0.008698939 0.009913947 0.011194691 0.013365302 0.015230156 0.015812637 0.019630945 0.022646657 0.025003737 0.026180447 0.031982032 0.033097792 0.034088153 0.034365343 0.036331336 0.038509875 0.043674875 0.045031252 0.045200152 0.047297178 0.049608137 0.050288021 0.051121888 0.052373529 0.053121077 0.053876374 0.054940886 0.056937514 0.057898166 0.066939096 0.069126540 0.070302071 0.071437043 0.072730054 0.075370053 0.076999522 0.078691612 0.079608330 0.081525016 0.083320448 0.087637288 0.091698013 0.096746170 0.099165320 0.108374869 0.109126973 0.110823003 0.113480506 0.116129243 0.117461704 0.131566467 0.134078679 0.137738442 0.138093943 0.145847357 0.148504405 0.148781240 0.161986998 0.169536304 0.170696075 0.172215487 0.175703379 0.180453732 0.193955295 0.205714100 0.211666150 0.214445952 0.219713047 0.236088931 0.254217665 0.255034132 0.305556938 0.317445016 0.349167066 0.376787334 0.415253632 0.451101068 0.502723345 0.538154779 0.566241810 0.597341638 0.628129319 0.638986548 0.675284305 0.737197026 0.742595123 0.746544030 0.753786860 0.765834450 0.770422837 0.783494282 0.785411641 0.786017935 0.794834447 0.803143088 0.805507679 0.815354992 0.823260796 0.835758352 0.850003392 0.860658209 0.863680910 0.870426859 0.885736699 0.890263068 0.898071464 0.903258573 0.911731410 0.924787041 0.927952013 0.977024869 1.388159882 1.454671054</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.68532361" y3="-1.61962721" z3="3.32759733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.78280934" y3="-2.1468206" z3="2.36000623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68501351" y3="-1.51294039" z3="3.78377991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.08519903" y3="-2.25900225" z3="3.99999466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02372988" y3="-0.25559394" z3="3.14137552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60166926" y3="0.32578787" z3="2.39659136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01365233" y3="-0.39138068" z3="2.70554132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90490691" y3="0.5881061" z3="4.41707971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.31963283" y3="1.49361653" z3="4.16579294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30863281" y3="0.03957402" z3="5.17203323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24583708" y3="1.01630478" z3="5.03923374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97019693" y3="1.23988394" z3="4.23454768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.10673571" y3="1.94399535" z3="5.62405064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90565854" y3="-0.00748863" z3="5.97114759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82088272" y3="-1.14990141" z3="8.22496356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80785542" y3="-1.51456836" z3="7.88624787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95648299" y3="-0.76376516" z3="9.25952603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85258895" y3="-2.34376777" z3="8.29464744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24297458" y3="-3.09891872" z3="9.00940816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88475866" y3="-1.99604844" z3="8.70758786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62505015" y3="-3.0037704" z3="6.93556944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14445463" y3="-2.26655465" z3="6.26819734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60633251" y3="-3.21145925" z3="6.47261637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78974637" y3="-4.28589302" z3="6.96402089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75862235" y3="-4.71033208" z3="5.94233808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.29438328" y3="-5.04423613" z3="7.59565062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64361128" y3="-4.09195368" z3="7.46111383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16288687" y3="-3.31899615" z3="6.86440403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66776972" y3="-3.76521984" z3="8.51576234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2285389" y3="-5.02719728" z3="7.38736563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89473488" y3="-0.65813679" z3="5.5599948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40506986" y3="-0.0489903" z3="7.29101069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43317023" y3="0.42782077" z3="7.47678298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35526994" y3="2.04504194" z3="7.94919764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5013053" y3="1.68232862" z3="6.91606682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06057588" y3="2.87957675" z3="8.12023193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63815207" y3="1.21973017" z3="8.62863627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90628486" y3="2.47135934" z3="8.17150428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64733605" y3="3.30863827" z3="7.50100966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78914222" y3="2.85873235" z3="9.20412125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90348915" y3="1.34403473" z3="7.91601261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0499263" y3="0.9426856" z3="6.89690474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08113569" y3="0.5041833" z3="8.61468642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46847123" y3="1.84323606" z3="8.0694286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07624877" y3="2.85129064" z3="7.48131575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98333275" y3="1.53709223" z3="9.03279245">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6853,-1.6196,3.3276;-1.7828,-2.1468,2.36;-2.685,-1.5129,3.7838;-1.0852,-2.259,4;-1.0237,-.2556,3.1414;-1.6017,.3258,2.3966;-.0137,-.3914,2.7055;-.9049,.5881,4.4171;-.3196,1.4936,4.1658;-.3086,.0396,5.172;-2.2458,1.0163,5.0392;-2.9702,1.2399,4.2345;-2.1067,1.944,5.6241;-2.9057,-.0075,5.9711;-2.8209,-1.1499,8.225;-3.8079,-1.5146,7.8862;-2.9565,-.7638,9.2595;-1.8526,-2.3438,8.2946;-2.243,-3.0989,9.0094;-.8848,-1.996,8.7076;-1.6251,-3.0038,6.9356;-1.1445,-2.2666,6.2682;-2.6063,-3.2115,6.4726;-.7897,-4.2859,6.964;-.7586,-4.7103,5.9423;-1.2944,-5.0442,7.5957;.6436,-4.092,7.4611;1.1629,-3.319,6.8644;.6678,-3.7652,8.5158;1.2285,-5.0272,7.3874;-3.8947,-.6581,5.56;-2.4051,-.049,7.291;-1.4332,.4278,7.4768;-7.3553,2.045,7.9492;-7.5013,1.6823,6.9161;-8.0606,2.8796,8.1202;-7.6382,1.2197,8.6286;-5.9063,2.4714,8.1715;-5.6473,3.3086,7.501;-5.7891,2.8587,9.2041;-4.9035,1.344,7.916;-5.0499,.9427,6.8969;-5.0811,.5042,8.6147;-3.4685,1.8432,8.0694;-3.0762,2.8513,7.4813;-2.9833,1.5371,9.0328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722157021465</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">0.002334017093 0.000424757425 0.026456037925 0.008514883846</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="132">-0.007144695 -0.000256634 0.000077048 0.000165869 0.000228196 0.000340065 0.000556729 0.000752446 0.001355680 0.001696878 0.002044688 0.002360689 0.003314112 0.003800200 0.005069014 0.005807485 0.005969789 0.007030324 0.007632090 0.008698940 0.009913542 0.011195563 0.013374572 0.015230591 0.015812797 0.019631419 0.022652053 0.025003418 0.026180356 0.031984158 0.033099529 0.034090112 0.034377049 0.036336538 0.038559785 0.043680632 0.045031327 0.045206680 0.047304315 0.049607836 0.050288257 0.051122210 0.052376657 0.053121240 0.053875490 0.054954017 0.056940591 0.057912930 0.066947350 0.069133544 0.070302332 0.071436495 0.072730002 0.075418632 0.077001397 0.078690854 0.079610717 0.081525055 0.083322893 0.087640254 0.091699259 0.096746389 0.099165587 0.108375576 0.109132939 0.110827942 0.113480380 0.116160051 0.117491264 0.131566391 0.134079719 0.137768268 0.138104151 0.145849084 0.148709575 0.148838115 0.161998485 0.169542538 0.170701574 0.172300450 0.175768464 0.180467611 0.193967729 0.205728595 0.211703405 0.214450073 0.219726409 0.236101777 0.254231814 0.255053782 0.305557297 0.317449086 0.349181555 0.376833997 0.415268011 0.451102743 0.502725537 0.538186565 0.566241861 0.597341599 0.628131575 0.639109991 0.675286883 0.737197178 0.742595309 0.746544713 0.753787019 0.765834933 0.770422884 0.783494764 0.785411392 0.786022431 0.795322098 0.803143795 0.805507881 0.815355738 0.823294514 0.835758477 0.850009615 0.860693212 0.864095447 0.870435563 0.885751333 0.890265283 0.898071924 0.903258973 0.911733654 0.924814150 0.928109441 0.977026277 1.388424854 1.454692281</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66867423" y3="-1.62521088" z3="3.33467487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76384257" y3="-2.1561265" z3="2.36879203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66844109" y3="-1.52564452" z3="3.79255604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06121622" y3="-2.25759863" z3="4.00730731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01892743" y3="-0.25588594" z3="3.14334509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60358369" y3="0.31897732" z3="2.39851873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00868285" y3="-0.38446529" z3="2.70538649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90424109" y3="0.59182276" z3="4.41685236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.32306285" y3="1.49940314" z3="4.16328224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30558394" y3="0.04786569" z3="5.17335432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.24703584" y3="1.01595958" z3="5.03747973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9703755" y3="1.23803846" z3="4.23175673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11071497" y3="1.9436157" z3="5.62261746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90639703" y3="-0.00976465" z3="5.96771604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82538697" y3="-1.15238886" z3="8.22184573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.8116125" y3="-1.51701871" z3="7.88140594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96311385" y3="-0.76524563" z3="9.25561859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85819432" y3="-2.34692123" z3="8.2952824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24698184" y3="-3.09767965" z3="9.01564789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88878363" y3="-1.9975838" z3="8.70302702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63615539" y3="-3.01485572" z3="6.93920931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.16606402" y3="-2.27864302" z3="6.26335019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61957971" y3="-3.23278081" z3="6.48525507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79175008" y3="-4.29103072" z3="6.96963707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76928265" y3="-4.72475376" z3="5.95168145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28365825" y3="-5.04697031" z3="7.61393843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64580804" y3="-4.08269152" z3="7.44807888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15269913" y3="-3.31224603" z3="6.83794799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67961774" y3="-3.74548006" z3="8.49885521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.23610446" y3="-5.01455726" z3="7.37669786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89267258" y3="-0.6623114" z3="5.55410296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40749403" y3="-0.05205637" z3="7.28804178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43638108" y3="0.42550506" z3="7.47571957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35636728" y3="2.05194489" z3="7.95494957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50470169" y3="1.7014693" z3="6.91702667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06083136" y3="2.88504692" z3="8.13818412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63761363" y3="1.21791931" z3="8.6248844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90674605" y3="2.47514712" z3="8.17973534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64794909" y3="3.31928992" z3="7.51639155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78617492" y3="2.84712685" z3="9.21545818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90508441" y3="1.3493185" z3="7.91074061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0503103" y3="0.95771842" z3="6.88577961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08423285" y3="0.50113583" z3="8.59464016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46987525" y3="1.8446502" z3="8.06830845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07533139" y3="2.85333985" z3="7.48113537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98508977" y3="1.53507269" z3="9.03167144">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6687,-1.6252,3.3347;-1.7638,-2.1561,2.3688;-2.6684,-1.5256,3.7926;-1.0612,-2.2576,4.0073;-1.0189,-.2559,3.1433;-1.6036,.319,2.3985;-.0087,-.3845,2.7054;-.9042,.5918,4.4169;-.3231,1.4994,4.1633;-.3056,.0479,5.1734;-2.247,1.016,5.0375;-2.9704,1.238,4.2318;-2.1107,1.9436,5.6226;-2.9064,-.0098,5.9677;-2.8254,-1.1524,8.2218;-3.8116,-1.517,7.8814;-2.9631,-.7652,9.2556;-1.8582,-2.3469,8.2953;-2.247,-3.0977,9.0156;-.8888,-1.9976,8.703;-1.6362,-3.0149,6.9392;-1.1661,-2.2786,6.2634;-2.6196,-3.2328,6.4853;-.7918,-4.291,6.9696;-.7693,-4.7248,5.9517;-1.2837,-5.047,7.6139;.6458,-4.0827,7.4481;1.1527,-3.3122,6.8379;.6796,-3.7455,8.4989;1.2361,-5.0146,7.3767;-3.8927,-.6623,5.5541;-2.4075,-.0521,7.288;-1.4364,.4255,7.4757;-7.3564,2.0519,7.9549;-7.5047,1.7015,6.917;-8.0608,2.885,8.1382;-7.6376,1.2179,8.6249;-5.9067,2.4751,8.1797;-5.6479,3.3193,7.5164;-5.7862,2.8471,9.2155;-4.9051,1.3493,7.9107;-5.0503,.9577,6.8858;-5.0842,.5011,8.5946;-3.4699,1.8447,8.0683;-3.0753,2.8533,7.4811;-2.9851,1.5351,9.0317;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722162687017</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">0.001993795524 0.000338191590 0.024273837560 0.008499086566</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="132">-0.007140651 -0.000064140 0.000062466 0.000125586 0.000231320 0.000343630 0.000458189 0.000744153 0.001332123 0.001656652 0.002038605 0.002347428 0.003314311 0.003798656 0.005069631 0.005806602 0.005968841 0.007028606 0.007640769 0.008699527 0.009915859 0.011193425 0.013380009 0.015231945 0.015813314 0.019631478 0.022658482 0.025003490 0.026179833 0.031984679 0.033100006 0.034091811 0.034384997 0.036340930 0.038593239 0.043682891 0.045029920 0.045212688 0.047313657 0.049607559 0.050288685 0.051122575 0.052375887 0.053120813 0.053875558 0.054961848 0.056941383 0.057904371 0.066952660 0.069133508 0.070301176 0.071434845 0.072730549 0.075448696 0.077003226 0.078690766 0.079622581 0.081527932 0.083327129 0.087643608 0.091698523 0.096746722 0.099165699 0.108375801 0.109170119 0.110829149 0.113479144 0.116184850 0.117518651 0.131566522 0.134080276 0.137782329 0.138111550 0.145847831 0.148748258 0.148986838 0.162011487 0.169542368 0.170706591 0.172343143 0.175808317 0.180475760 0.193968430 0.205726283 0.211705832 0.214439597 0.219714719 0.236091855 0.254244396 0.255068837 0.305546717 0.317447573 0.349181659 0.376877919 0.415263379 0.451103082 0.502727832 0.538173729 0.566241873 0.597341561 0.628133127 0.639241625 0.675280360 0.737196314 0.742596451 0.746539009 0.753786117 0.765835095 0.770421980 0.783494951 0.785411641 0.786018075 0.795748177 0.803143753 0.805508470 0.815356945 0.823315172 0.835758472 0.850002057 0.860673861 0.864340650 0.870431504 0.885785102 0.890266067 0.898071649 0.903259243 0.911732167 0.924818187 0.928182768 0.977026673 1.388634458 1.454698617</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65060315" y3="-1.62522554" z3="3.33556716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74028232" y3="-2.15943957" z3="2.37100258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65166317" y3="-1.53379606" z3="3.792367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03744104" y3="-2.2502587" z3="4.00996672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01344621" y3="-0.25040124" z3="3.14144513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60255776" y3="0.31730901" z3="2.39472918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00167295" y3="-0.3707681" z3="2.70487087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90741237" y3="0.60096538" z3="4.41309609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33311022" y3="1.51264608" z3="4.15842207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30581791" y3="0.06329058" z3="5.17172349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2541982" y3="1.01601364" z3="5.03105756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97795912" y3="1.23292308" z3="4.22402091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12421626" y3="1.94526103" z3="5.61559526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90942751" y3="-0.01281053" z3="5.96135907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82495969" y3="-1.15353781" z3="8.21695509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.81152812" y3="-1.51891147" z3="7.87764486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96263459" y3="-0.76287618" z3="9.24966464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85831773" y3="-2.3481885" z3="8.29510151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24430289" y3="-3.09346179" z3="9.02266644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88703456" y3="-1.99613433" z3="8.69614686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.64229141" y3="-3.02638266" z3="6.94326375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17786084" y3="-2.29460709" z3="6.25894364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.62742775" y3="-3.25073374" z3="6.49669465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79530573" y3="-4.30056955" z3="6.979892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77789517" y3="-4.74356835" z3="5.96594092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28186857" y3="-5.05137982" z3="7.63364022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64414007" y3="-4.08560872" z3="7.44783556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1460989" y3="-3.32053026" z3="6.82758493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.68381963" y3="-3.73815914" z3="8.49507832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.2353226" y3="-5.01730725" z3="7.3817311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8965484" y3="-0.66568721" z3="5.54857471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4065884" y3="-0.05648913" z3="7.27980757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43723521" y3="0.42437362" z3="7.46752957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35735235" y3="2.05586831" z3="7.96350233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50990645" y3="1.72268079" z3="6.92122128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06123442" y3="2.88584763" z3="8.16245796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6361655" y3="1.21161613" z3="8.62134202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90692859" y3="2.47552276" z3="8.18934211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65101999" y3="3.32975659" z3="7.53907382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78438605" y3="2.83528066" z3="9.23108219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9057975" y3="1.35374188" z3="7.90150808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0538041" y3="0.97798325" z3="6.87243925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08277699" y3="0.49661869" z3="8.57804203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47138232" y3="1.84879393" z3="8.0635569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07327738" y3="2.85640602" z3="7.47931649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98771115" y3="1.53438993" z3="9.02508431">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6506,-1.6252,3.3356;-1.7403,-2.1594,2.371;-2.6517,-1.5338,3.7924;-1.0374,-2.2503,4.01;-1.0134,-.2504,3.1414;-1.6026,.3173,2.3947;-.0017,-.3708,2.7049;-.9074,.601,4.4131;-.3331,1.5126,4.1584;-.3058,.0633,5.1717;-2.2542,1.016,5.0311;-2.978,1.2329,4.224;-2.1242,1.9453,5.6156;-2.9094,-.0128,5.9614;-2.825,-1.1535,8.217;-3.8115,-1.5189,7.8776;-2.9626,-.7629,9.2497;-1.8583,-2.3482,8.2951;-2.2443,-3.0935,9.0227;-.887,-1.9961,8.6961;-1.6423,-3.0264,6.9433;-1.1779,-2.2946,6.2589;-2.6274,-3.2507,6.4967;-.7953,-4.3006,6.9799;-.7779,-4.7436,5.9659;-1.2819,-5.0514,7.6336;.6441,-4.0856,7.4478;1.1461,-3.3205,6.8276;.6838,-3.7382,8.4951;1.2353,-5.0173,7.3817;-3.8965,-.6657,5.5486;-2.4066,-.0565,7.2798;-1.4372,.4244,7.4675;-7.3574,2.0559,7.9635;-7.5099,1.7227,6.9212;-8.0612,2.8858,8.1625;-7.6362,1.2116,8.6213;-5.9069,2.4755,8.1893;-5.651,3.3298,7.5391;-5.7844,2.8353,9.2311;-4.9058,1.3537,7.9015;-5.0538,.978,6.8724;-5.0828,.4966,8.578;-3.4714,1.8488,8.0636;-3.0733,2.8564,7.4793;-2.9877,1.5344,9.0251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722165201212</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">0.001864948576 0.000259905692 0.025154136582 0.008524065062</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="132">-0.007135591 -0.000135718 0.000021232 0.000063232 0.000223512 0.000308137 0.000438188 0.000743568 0.001300775 0.001633297 0.002034425 0.002357558 0.003314762 0.003797854 0.005069790 0.005806813 0.005969046 0.007022067 0.007625546 0.008705486 0.009918834 0.011192461 0.013382653 0.015233565 0.015809586 0.019630549 0.022661129 0.025003804 0.026179289 0.031984950 0.033100036 0.034092437 0.034387685 0.036342666 0.038602444 0.043683856 0.045030559 0.045215958 0.047317619 0.049607796 0.050288961 0.051122834 0.052375832 0.053121031 0.053876584 0.054968486 0.056942452 0.057899871 0.066955136 0.069132765 0.070300603 0.071433461 0.072731190 0.075461997 0.077004169 0.078692627 0.079627053 0.081531042 0.083329678 0.087650231 0.091699707 0.096747058 0.099166800 0.108372128 0.109172914 0.110830974 0.113478636 0.116207672 0.117541264 0.131566827 0.134083073 0.137793708 0.138125618 0.145849067 0.148757529 0.149098146 0.162016580 0.169541655 0.170710593 0.172373186 0.175832017 0.180482044 0.193968451 0.205727461 0.211685272 0.214436414 0.219698035 0.236085768 0.254301462 0.255080414 0.305537234 0.317448446 0.349181709 0.376897179 0.415261549 0.451104281 0.502728993 0.538164810 0.566242354 0.597341384 0.628133998 0.639261744 0.675277047 0.737220004 0.742599024 0.746537328 0.753785834 0.765835733 0.770421515 0.783494879 0.785410099 0.786020462 0.795968363 0.803143769 0.805510170 0.815355953 0.823323481 0.835759627 0.849996484 0.860677600 0.864454282 0.870433190 0.885784640 0.890264901 0.898071944 0.903258637 0.911725523 0.924820409 0.928227311 0.977035355 1.388655822 1.454709608</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.63918784" y3="-1.62270809" z3="3.33832634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72491719" y3="-2.16234205" z3="2.37638569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64021432" y3="-1.54216157" z3="3.79733612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.01602381" y3="-2.23686009" z3="4.01360285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02012217" y3="-0.24053996" z3="3.13638368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61995545" y3="0.3171861" z3="2.3905049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00884655" y3="-0.34985119" z3="2.69532882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91890894" y3="0.61645557" z3="4.40473057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35625252" y3="1.5339952" z3="4.14465686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30808798" y3="0.08844471" z3="5.16281017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26802967" y3="1.01808984" z3="5.02607132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99511661" y3="1.22777782" z3="4.22044965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1453951" y3="1.94851404" z3="5.60995033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91302849" y3="-0.01648008" z3="5.95749554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82140863" y3="-1.15648904" z3="8.21291502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80746814" y3="-1.52338262" z3="7.87420891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95962497" y3="-0.76424168" z3="9.24484768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.85431406" y3="-2.35053248" z3="8.2939573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.2412122" y3="-3.09492189" z3="9.02191566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88374202" y3="-1.99792344" z3="8.69595119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.63637083" y3="-3.03056084" z3="6.94346059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.16655285" y3="-2.30133394" z3="6.26024143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.62103362" y3="-3.25080845" z3="6.49381816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79499577" y3="-4.30842732" z3="6.98408518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77188634" y3="-4.74980763" z3="5.96960868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28958571" y3="-5.05810408" z3="7.63308939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64188209" y3="-4.10061254" z3="7.46344748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15142692" y3="-3.33534757" z3="6.84967498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.67439513" y3="-3.75704572" z3="8.51201073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.23005504" y3="-5.03432038" z3="7.39876963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89764918" y3="-0.67406633" z3="5.54701846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40522428" y3="-0.06041151" z3="7.27366313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43715602" y3="0.4238191" z3="7.45954699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35522068" y3="2.06224149" z3="7.96412421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50822458" y3="1.73633294" z3="6.91918891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.05709604" y3="2.89189308" z3="8.16954019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63537804" y3="1.21361559" z3="8.61530427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90409166" y3="2.47795681" z3="8.19313615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.64592993" y3="3.33454024" z3="7.54565257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78013405" y3="2.82975813" z3="9.23562882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9045345" y3="1.35606699" z3="7.90044327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05179759" y3="0.98373147" z3="6.86908704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08258525" y3="0.49558788" z3="8.56922286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46981324" y3="1.8483619" z3="8.06438857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07002829" y3="2.85668912" z3="7.48229459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98458291" y3="1.52867868" z3="9.02361337">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6392,-1.6227,3.3383;-1.7249,-2.1623,2.3764;-2.6402,-1.5422,3.7973;-1.016,-2.2369,4.0136;-1.0201,-.2405,3.1364;-1.62,.3172,2.3905;-.0088,-.3499,2.6953;-.9189,.6165,4.4047;-.3563,1.534,4.1447;-.3081,.0884,5.1628;-2.268,1.0181,5.0261;-2.9951,1.2278,4.2204;-2.1454,1.9485,5.61;-2.913,-.0165,5.9575;-2.8214,-1.1565,8.2129;-3.8075,-1.5234,7.8742;-2.9596,-.7642,9.2448;-1.8543,-2.3505,8.294;-2.2412,-3.0949,9.0219;-.8837,-1.9979,8.696;-1.6364,-3.0306,6.9435;-1.1666,-2.3013,6.2602;-2.621,-3.2508,6.4938;-.795,-4.3084,6.9841;-.7719,-4.7498,5.9696;-1.2896,-5.0581,7.6331;.6419,-4.1006,7.4634;1.1514,-3.3353,6.8497;.6744,-3.757,8.512;1.2301,-5.0343,7.3988;-3.8976,-.6741,5.547;-2.4052,-.0604,7.2737;-1.4372,.4238,7.4595;-7.3552,2.0622,7.9641;-7.5082,1.7363,6.9192;-8.0571,2.8919,8.1695;-7.6354,1.2136,8.6153;-5.9041,2.478,8.1931;-5.6459,3.3345,7.5457;-5.7801,2.8298,9.2356;-4.9045,1.3561,7.9004;-5.0518,.9837,6.8691;-5.0826,.4956,8.5692;-3.4698,1.8484,8.0644;-3.07,2.8567,7.4823;-2.9846,1.5287,9.0236;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722162104260</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">0.001817856117 0.000248258053 0.025333421834 0.008499066669</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="132">-0.007135429 -0.000094333 0.000052729 0.000210573 0.000221424 0.000313985 0.000437919 0.000744981 0.001305408 0.001632949 0.002035462 0.002361239 0.003316115 0.003797691 0.005069793 0.005808143 0.005969458 0.007022155 0.007624698 0.008709356 0.009920838 0.011194432 0.013386740 0.015235576 0.015812660 0.019631590 0.022662861 0.025005155 0.026179346 0.031984976 0.033100304 0.034093011 0.034387670 0.036344665 0.038609650 0.043684478 0.045030534 0.045217840 0.047319662 0.049608749 0.050288932 0.051123231 0.052375941 0.053120896 0.053877642 0.054969980 0.056944670 0.057900051 0.066956272 0.069133396 0.070300957 0.071433130 0.072731521 0.075469715 0.077004788 0.078697509 0.079627464 0.081530919 0.083330275 0.087652285 0.091700234 0.096747489 0.099166786 0.108372130 0.109183157 0.110834640 0.113479136 0.116224286 0.117559923 0.131567075 0.134087785 0.137808329 0.138136502 0.145851247 0.148759489 0.149187078 0.162026107 0.169543864 0.170713317 0.172402842 0.175853862 0.180491534 0.193968683 0.205729237 0.211689222 0.214437216 0.219708623 0.236086140 0.254322849 0.255079661 0.305545794 0.317448715 0.349189121 0.376922754 0.415261713 0.451104314 0.502731206 0.538169756 0.566242509 0.597341453 0.628137890 0.639297084 0.675277022 0.737220290 0.742601352 0.746541816 0.753785926 0.765836866 0.770421555 0.783494942 0.785410623 0.786024669 0.796335316 0.803143871 0.805510877 0.815361375 0.823328621 0.835760293 0.849996855 0.860684365 0.864606937 0.870434359 0.885797352 0.890267006 0.898071699 0.903258564 0.911725813 0.924824598 0.928262067 0.977044279 1.388716939 1.454712579</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64744944" y3="-1.61871199" z3="3.33251106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7335843" y3="-2.15639351" z3="2.36957294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64912838" y3="-1.53157032" z3="3.78847888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03157621" y3="-2.23800548" z3="4.00933453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01798588" y3="-0.24119113" z3="3.13453749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61067846" y3="0.32130274" z3="2.38692948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00601648" y3="-0.35703477" z3="2.69749641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91599912" y3="0.61362743" z3="4.40412674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34940368" y3="1.52919454" z3="4.14648572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30887277" y3="0.08224589" z3="5.16264062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26485215" y3="1.01905076" z3="5.02360539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99183036" y3="1.22798812" z3="4.21738043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.14144129" y3="1.95070181" z3="5.60575886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91039674" y3="-0.01258709" z3="5.95757309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81510857" y3="-1.14855322" z3="8.21483437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80228624" y3="-1.51579545" z3="7.87949714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9499159" y3="-0.7562131" z3="9.24725906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84770122" y3="-2.34251944" z3="8.29224984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23547189" y3="-3.08938949" z3="9.01720381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8773087" y3="-1.99173842" z3="8.69652443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6281425" y3="-3.01773371" z3="6.93939716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14618742" y3="-2.28992254" z3="6.26275617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61201461" y3="-3.22547503" z3="6.48201804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80028654" y3="-4.30449019" z3="6.97946894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77146778" y3="-4.73893163" z3="5.96211852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30952986" y3="-5.05369863" z3="7.61791969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.633581" y3="-4.1150403" z3="7.47554219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1578593" y3="-3.35074507" z3="6.87267865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65862813" y3="-3.77902812" z3="8.5269427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21270715" y3="-5.05445483" z3="7.41074526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89584046" y3="-0.67076072" z3="5.54942191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40225005" y3="-0.05244369" z3="7.27409218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43393144" y3="0.43212603" z3="7.45760118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35717589" y3="2.04860089" z3="7.96916643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5120223" y3="1.71342544" z3="6.92798949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06215046" y3="2.87688887" z3="8.1692954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63188368" y3="1.20481403" z3="8.62915733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90704358" y3="2.4721258" z3="8.19025711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65469775" y3="3.32511264" z3="7.53719567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78238126" y3="2.83349996" z3="9.2301507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90382524" y3="1.35245413" z3="7.9025812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05302958" y3="0.97372245" z3="6.87504622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07693919" y3="0.49661799" z3="8.58070606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47020845" y3="1.85122451" z3="8.05953967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07687451" y3="2.85945905" z3="7.47263272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98185411" y3="1.538701" z3="9.01946733">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6474,-1.6187,3.3325;-1.7336,-2.1564,2.3696;-2.6491,-1.5316,3.7885;-1.0316,-2.238,4.0093;-1.018,-.2412,3.1345;-1.6107,.3213,2.3869;-.006,-.357,2.6975;-.916,.6136,4.4041;-.3494,1.5292,4.1465;-.3089,.0822,5.1626;-2.2649,1.0191,5.0236;-2.9918,1.228,4.2174;-2.1414,1.9507,5.6058;-2.9104,-.0126,5.9576;-2.8151,-1.1486,8.2148;-3.8023,-1.5158,7.8795;-2.9499,-.7562,9.2473;-1.8477,-2.3425,8.2922;-2.2355,-3.0894,9.0172;-.8773,-1.9917,8.6965;-1.6281,-3.0177,6.9394;-1.1462,-2.2899,6.2628;-2.612,-3.2255,6.482;-.8003,-4.3045,6.9795;-.7715,-4.7389,5.9621;-1.3095,-5.0537,7.6179;.6336,-4.115,7.4755;1.1579,-3.3507,6.8727;.6586,-3.779,8.5269;1.2127,-5.0545,7.4107;-3.8958,-.6708,5.5494;-2.4023,-.0524,7.2741;-1.4339,.4321,7.4576;-7.3572,2.0486,7.9692;-7.512,1.7134,6.928;-8.0622,2.8769,8.1693;-7.6319,1.2048,8.6292;-5.907,2.4721,8.1903;-5.6547,3.3251,7.5372;-5.7824,2.8335,9.2302;-4.9038,1.3525,7.9026;-5.053,.9737,6.875;-5.0769,.4966,8.5807;-3.4702,1.8512,8.0595;-3.0769,2.8595,7.4726;-2.9819,1.5387,9.0195;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722167217445</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">0.000749797159 0.000169072379 0.033257524957 0.008481644911</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="132">-0.007133382 -0.000040851 0.000009477 0.000188687 0.000266803 0.000316981 0.000456872 0.000744102 0.001277256 0.001633841 0.002033856 0.002345970 0.003315758 0.003797663 0.005069548 0.005808844 0.005968164 0.007015446 0.007616586 0.008712933 0.009921154 0.011192983 0.013386275 0.015238740 0.015807552 0.019632516 0.022661331 0.025005572 0.026179259 0.031985255 0.033100276 0.034093039 0.034392089 0.036345104 0.038609890 0.043684358 0.045030516 0.045218525 0.047321330 0.049609282 0.050288880 0.051123395 0.052376356 0.053121210 0.053877121 0.054969207 0.056946890 0.057900005 0.066958418 0.069133826 0.070300561 0.071434716 0.072731697 0.075475166 0.077004287 0.078699162 0.079645441 0.081541417 0.083340447 0.087654311 0.091701343 0.096747447 0.099168987 0.108371629 0.109209037 0.110839833 0.113479704 0.116240676 0.117580703 0.131566612 0.134088187 0.137817143 0.138143847 0.145854312 0.148758130 0.149235463 0.162024052 0.169545353 0.170716752 0.172431617 0.175861337 0.180493526 0.193968402 0.205722778 0.211683419 0.214437982 0.219706960 0.236087971 0.254312361 0.255040990 0.305545043 0.317452412 0.349200031 0.376939731 0.415262116 0.451104892 0.502732701 0.538154961 0.566243022 0.597341563 0.628138775 0.639295138 0.675277145 0.737264099 0.742602086 0.746543248 0.753786480 0.765837519 0.770421469 0.783495209 0.785411007 0.786024159 0.796487359 0.803144064 0.805512920 0.815364720 0.823391851 0.835761879 0.849995170 0.860689786 0.864657784 0.870436268 0.885789620 0.890271801 0.898073530 0.903259688 0.911721104 0.924831428 0.928359050 0.977049464 1.388736449 1.454727762</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.64984232" y3="-1.61545747" z3="3.33237288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.73780291" y3="-2.15135401" z3="2.36865151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65106094" y3="-1.52733602" z3="3.78937294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.03454494" y3="-2.23722215" z3="4.00779296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01774167" y3="-0.23863057" z3="3.1358672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60996137" y3="0.32603109" z3="2.38911035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00592545" y3="-0.35569392" z3="2.69811883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91418248" y3="0.61448817" z3="4.40667302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34675557" y3="1.52988325" z3="4.14996101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3070104" y3="0.0816338" z3="5.16424444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26296035" y3="1.01993544" z3="5.02674696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.99088757" y3="1.22585774" z3="4.2207931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.1410135" y3="1.95288058" z3="5.60688999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9059867" y3="-0.01025567" z3="5.96367219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9351238" y3="-0.74823063" z3="9.25665191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84100717" y3="-2.33618022" z3="8.29430704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22783772" y3="-3.08433877" z3="9.01846299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86863832" y3="-1.98843657" z3="8.69642777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62727333" y3="-3.00806286" z3="6.93870644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1392785" y3="-2.28188223" z3="6.26482148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.61290267" y3="-3.20528525" z3="6.48055024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81015699" y3="-4.30171889" z3="6.97348017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78477315" y3="-4.73235027" z3="5.95443312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32570509" y3="-5.04907974" z3="7.60881784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62507912" y3="-4.12617412" z3="7.47047594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15650521" y3="-3.36524345" z3="6.86961997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65232192" y3="-3.79280952" z3="8.52258072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19574476" y3="-5.07061914" z3="7.40349633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88982806" y3="-0.67195998" z3="5.55817465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39859563" y3="-0.04427889" z3="7.28095813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4300795" y3="0.44113223" z3="7.46174026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35732136" y3="2.03642774" z3="7.96339741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50908123" y3="1.68016791" z3="6.92816228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06542739" y3="2.86663571" z3="8.14582594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63098611" y3="1.20440212" z3="8.63837844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9088447" y3="2.46833526" z3="8.17857423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65797082" y3="3.310284" z3="7.50942422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78559441" y3="2.84868364" z3="9.21209543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9025558" y3="1.34651578" z3="7.91125159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05120536" y3="0.94783947" z3="6.88959082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07352941" y3="0.50170991" z3="8.60233101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46940823" y3="1.85096645" z3="8.05944135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08289818" y3="2.85894603" z3="7.46688534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97825467" y3="1.54760392" z3="9.02090786">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6498,-1.6155,3.3324;-1.7378,-2.1514,2.3687;-2.6511,-1.5273,3.7894;-1.0345,-2.2372,4.0078;-1.0177,-.2386,3.1359;-1.61,.326,2.3891;-.0059,-.3557,2.6981;-.9142,.6145,4.4067;-.3468,1.5299,4.15;-.307,.0816,5.1642;-2.263,1.0199,5.0267;-2.9909,1.2259,4.2208;-2.141,1.9529,5.6069;-2.906,-.0103,5.9637;-2.807,-1.1406,8.2235;-3.7966,-1.5067,7.8941;-2.9351,-.7482,9.2567;-1.841,-2.3362,8.2943;-2.2278,-3.0843,9.0185;-.8686,-1.9884,8.6964;-1.6273,-3.0081,6.9387;-1.1393,-2.2819,6.2648;-2.6129,-3.2053,6.4806;-.8102,-4.3017,6.9735;-.7848,-4.7324,5.9544;-1.3257,-5.0491,7.6088;.6251,-4.1262,7.4705;1.1565,-3.3652,6.8696;.6523,-3.7928,8.5226;1.1957,-5.0706,7.4035;-3.8898,-.672,5.5582;-2.3986,-.0443,7.281;-1.4301,.4411,7.4617;-7.3573,2.0364,7.9634;-7.5091,1.6802,6.9282;-8.0654,2.8666,8.1458;-7.631,1.2044,8.6384;-5.9088,2.4683,8.1786;-5.658,3.3103,7.5094;-5.7856,2.8487,9.2121;-4.9026,1.3465,7.9113;-5.0512,.9478,6.8896;-5.0735,.5017,8.6023;-3.4694,1.851,8.0594;-3.0829,2.8589,7.4669;-2.9783,1.5476,9.0209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722167188740</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">0.000814433717 0.000172452266 0.040950238380 0.009012292126</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="132">-0.007133771 -0.000108540 0.000082727 0.000184579 0.000246460 0.000310386 0.000452663 0.000740346 0.001278149 0.001647612 0.002034120 0.002346069 0.003316928 0.003797922 0.005069735 0.005808982 0.005968143 0.007015267 0.007617676 0.008715955 0.009920822 0.011193079 0.013386455 0.015241084 0.015807371 0.019632680 0.022661007 0.025005636 0.026179214 0.031985354 0.033100647 0.034093113 0.034398821 0.036345495 0.038609998 0.043683896 0.045030750 0.045218893 0.047322608 0.049609259 0.050288821 0.051123421 0.052376841 0.053121126 0.053875966 0.054970171 0.056947411 0.057898365 0.066961113 0.069132500 0.070300605 0.071435304 0.072731676 0.075484389 0.077003886 0.078699032 0.079652157 0.081552706 0.083352756 0.087655851 0.091702063 0.096747450 0.099170940 0.108372355 0.109221096 0.110842796 0.113479488 0.116253181 0.117597823 0.131566616 0.134089147 0.137820981 0.138151605 0.145855004 0.148757285 0.149252023 0.162027664 0.169547287 0.170721045 0.172445847 0.175866715 0.180493744 0.193968271 0.205726731 0.211681357 0.214437699 0.219714554 0.236086272 0.254286080 0.255026962 0.305548001 0.317452362 0.349201724 0.376942198 0.415262349 0.451105681 0.502734557 0.538154086 0.566243494 0.597341672 0.628138741 0.639304554 0.675277354 0.737317057 0.742603577 0.746543286 0.753786788 0.765837545 0.770421521 0.783495343 0.785411321 0.786023796 0.796521741 0.803144041 0.805515679 0.815369646 0.823465258 0.835762235 0.849996311 0.860691185 0.864671179 0.870437076 0.885817467 0.890277732 0.898075066 0.903260001 0.911723392 0.924836982 0.928431538 0.977052965 1.388739233 1.454735537</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65663167" y3="-1.61124483" z3="3.3290195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74365657" y3="-2.14986368" z3="2.36665594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65815766" y3="-1.52256889" z3="3.78511122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04165333" y3="-2.23063717" z3="4.00670543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02555166" y3="-0.2343816" z3="3.1294731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6190511" y3="0.32874314" z3="2.38287059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01449134" y3="-0.35144289" z3="2.69056443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.92002194" y3="0.62076706" z3="4.39856024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.35575628" y3="1.53724906" z3="4.13859898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3089976" y3="0.09057024" z3="5.15479748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26735504" y3="1.02394362" z3="5.02288587">
                           <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="-2.14454902" y3="1.95621855" z3="5.60418181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90681071" y3="-0.00802548" z3="5.96015391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80389226" y3="-1.13963376" z3="8.21889247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79210952" y3="-1.50756864" z3="7.88803091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93430718" y3="-0.74782047" z3="9.25185073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.83616359" y3="-2.33350818" z3="8.29114346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.22658887" y3="-3.08478043" z3="9.01009996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86679796" y3="-1.98628644" z3="8.70079175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61263931" y3="-3.00045156" z3="6.93463662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10988695" y3="-2.27559956" z3="6.26977253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59457142" y3="-3.18654587" z3="6.46384383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80780599" y3="-4.30178885" z3="6.97358013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76967864" y3="-4.7254011" z3="5.95186885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3408697" y3="-5.04896734" z3="7.59509999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62058656" y3="-4.14294765" z3="7.49624511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16875529" y3="-3.38174951" z3="6.91057021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63303473" y3="-3.81832167" z3="8.55160145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.18435041" y3="-5.09173546" z3="7.43164365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89084571" y3="-0.67042444" z3="5.55632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39711818" y3="-0.04216097" z3="7.27681136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.42819814" y3="0.44301184" z3="7.45587897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35557056" y3="2.03290891" z3="7.96557506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50774804" y3="1.67694989" z3="6.93079157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06317013" y3="2.86278029" z3="8.14847347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62897043" y3="1.2011721" z3="8.64164866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9070526" y3="2.46486743" z3="8.18049802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6567007" y3="3.3078001" z3="7.51353618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78363415" y3="2.8427493" z3="9.21418404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90042298" y3="1.34379691" z3="7.9107857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05034523" y3="0.94836207" z3="6.88978205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07028136" y3="0.4986652" z3="8.60310781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46717683" y3="1.84891259" z3="8.0576732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08299695" y3="2.85854376" z3="7.46548988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97463187" y3="1.54576223" z3="9.01883009">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6566,-1.6112,3.329;-1.7437,-2.1499,2.3667;-2.6582,-1.5226,3.7851;-1.0417,-2.2306,4.0067;-1.0256,-.2344,3.1295;-1.6191,.3287,2.3829;-.0145,-.3514,2.6906;-.92,.6208,4.3986;-.3558,1.5372,4.1386;-.309,.0906,5.1548;-2.2674,1.0239,5.0229;-2.9978,1.2305,4.2193;-2.1445,1.9562,5.6042;-2.9068,-.008,5.9602;-2.8039,-1.1396,8.2189;-3.7921,-1.5076,7.888;-2.9343,-.7478,9.2519;-1.8362,-2.3335,8.2911;-2.2266,-3.0848,9.0101;-.8668,-1.9863,8.7008;-1.6126,-3.0005,6.9346;-1.1099,-2.2756,6.2698;-2.5946,-3.1865,6.4638;-.8078,-4.3018,6.9736;-.7697,-4.7254,5.9519;-1.3409,-5.049,7.5951;.6206,-4.1429,7.4962;1.1688,-3.3817,6.9106;.633,-3.8183,8.5516;1.1844,-5.0917,7.4316;-3.8908,-.6704,5.5563;-2.3971,-.0422,7.2768;-1.4282,.443,7.4559;-7.3556,2.0329,7.9656;-7.5077,1.6769,6.9308;-8.0632,2.8628,8.1485;-7.629,1.2012,8.6416;-5.9071,2.4649,8.1805;-5.6567,3.3078,7.5135;-5.7836,2.8427,9.2142;-4.9004,1.3438,7.9108;-5.0503,.9484,6.8898;-5.0703,.4987,8.6031;-3.4672,1.8489,8.0577;-3.083,2.8585,7.4655;-2.9746,1.5458,9.0188;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722164944802</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">0.001125133885 0.000213577803 0.023462973752 0.008523154793</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="132">-0.007129250 -0.000014162 0.000136427 0.000186658 0.000253589 0.000309316 0.000468018 0.000748715 0.001285008 0.001648219 0.002033729 0.002349676 0.003318738 0.003798774 0.005070672 0.005810611 0.005968102 0.007016515 0.007621027 0.008718486 0.009921351 0.011194073 0.013386804 0.015242515 0.015803799 0.019632646 0.022661290 0.025005706 0.026179558 0.031985599 0.033100423 0.034093233 0.034407830 0.036345892 0.038617849 0.043685661 0.045031264 0.045220547 0.047323459 0.049609439 0.050288863 0.051123394 0.052372963 0.053120877 0.053875835 0.054972969 0.056947263 0.057881222 0.066971500 0.069133931 0.070300394 0.071434872 0.072728763 0.075499385 0.077003639 0.078700684 0.079667857 0.081565848 0.083366631 0.087657898 0.091702430 0.096747519 0.099171871 0.108372117 0.109234640 0.110842814 0.113477678 0.116265314 0.117616291 0.131566318 0.134087237 0.137827188 0.138154080 0.145859089 0.148757880 0.149279816 0.162039411 0.169552122 0.170723517 0.172470370 0.175873074 0.180489577 0.193967985 0.205736310 0.211654851 0.214419729 0.219695519 0.236082399 0.254288147 0.255004798 0.305534376 0.317444542 0.349199977 0.376951886 0.415259408 0.451106688 0.502735321 0.538154405 0.566245420 0.597341623 0.628138879 0.639320115 0.675277399 0.737399435 0.742602112 0.746543702 0.753786583 0.765837747 0.770421982 0.783497028 0.785412671 0.786020506 0.796547582 0.803144660 0.805518249 0.815367220 0.823600857 0.835762360 0.849988245 0.860676035 0.864707313 0.870435253 0.885859987 0.890285188 0.898073179 0.903261129 0.911714952 0.924842522 0.928610662 0.977054275 1.388769538 1.454751465</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66824609" y3="-1.61448152" z3="3.32360644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75663779" y3="-2.15095388" z3="2.36022902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67012117" y3="-1.51883581" z3="3.7775257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05968612" y3="-2.239336" z3="4.00215295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02635676" y3="-0.24225772" z3="3.12731193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61464303" y3="0.32670455" z3="2.38075593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01550137" y3="-0.3663907" z3="2.68936665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91591774" y3="0.60991227" z3="4.39818085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34366473" y3="1.52210377" z3="4.14077904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.3105452" y3="0.07325341" z3="5.15447563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26088041" y3="1.0230495" z3="5.02132953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98841874" y3="1.23708465" z3="4.21709808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13115805" y3="1.95316672" z3="5.60430753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90921016" y3="-0.00655213" z3="5.95536306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81346462" y3="-1.14591759" z3="8.21028408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79857331" y3="-1.51524621" z3="7.87129745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95248183" y3="-0.75605688" z3="9.24309653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84295028" y3="-2.33730511" z3="8.28806753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23724006" y3="-3.09155736" z3="9.00176828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87821886" y3="-1.98810131" z3="8.70697664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.60529687" y3="-3.0000546" z3="6.93183595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10115732" y3="-2.27126622" z3="6.27282538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.58239716" y3="-3.190341" z3="6.45317518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79431917" y3="-4.29723362" z3="6.97394736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74621567" y3="-4.7189843" z3="5.9520714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32790169" y3="-5.04777365" z3="7.58990054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62878673" y3="-4.132294" z3="7.50711128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17781995" y3="-3.36860711" z3="6.92639307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63140157" y3="-3.80817314" z3="8.56237097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19702626" y3="-5.07852295" z3="7.44572715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89579355" y3="-0.66286829" z3="5.54729472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40162371" y3="-0.04722998" z3="7.2721621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43232983" y3="0.4357581" z3="7.45520371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35700972" y3="2.03905865" z3="7.97538968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51196704" y3="1.69492598" z3="6.9367224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06449871" y3="2.86691774" z3="8.16967887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62855401" y3="1.19927107" z3="8.64146689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90782997" y3="2.468163" z3="8.19096945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65924367" y3="3.31864938" z3="7.5320282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7812047" y3="2.83522724" z3="9.22901881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90272441" y3="1.34942976" z3="7.90626248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05341892" y3="0.96477616" z3="6.87985453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0729092" y3="0.49580693" z3="8.5869455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46947869" y3="1.85131578" z3="8.05806602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08033819" y3="2.86027265" z3="7.46966955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.97887481" y3="1.54195" z3="9.01782421">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6682,-1.6145,3.3236;-1.7566,-2.151,2.3602;-2.6701,-1.5188,3.7775;-1.0597,-2.2393,4.0022;-1.0264,-.2423,3.1273;-1.6146,.3267,2.3808;-.0155,-.3664,2.6894;-.9159,.6099,4.3982;-.3437,1.5221,4.1408;-.3105,.0733,5.1545;-2.2609,1.023,5.0213;-2.9884,1.2371,4.2171;-2.1312,1.9532,5.6043;-2.9092,-.0066,5.9554;-2.8135,-1.1459,8.2103;-3.7986,-1.5152,7.8713;-2.9525,-.7561,9.2431;-1.843,-2.3373,8.2881;-2.2372,-3.0916,9.0018;-.8782,-1.9881,8.707;-1.6053,-3.0001,6.9318;-1.1012,-2.2713,6.2728;-2.5824,-3.1903,6.4532;-.7943,-4.2972,6.9739;-.7462,-4.719,5.9521;-1.3279,-5.0478,7.5899;.6288,-4.1323,7.5071;1.1778,-3.3686,6.9264;.6314,-3.8082,8.5624;1.197,-5.0785,7.4457;-3.8958,-.6629,5.5473;-2.4016,-.0472,7.2722;-1.4323,.4358,7.4552;-7.357,2.0391,7.9754;-7.512,1.6949,6.9367;-8.0645,2.8669,8.1697;-7.6286,1.1993,8.6415;-5.9078,2.4682,8.191;-5.6592,3.3186,7.532;-5.7812,2.8352,9.229;-4.9027,1.3494,7.9063;-5.0534,.9648,6.8799;-5.0729,.4958,8.5869;-3.4695,1.8513,8.0581;-3.0803,2.8603,7.4697;-2.9789,1.5419,9.0178;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722168341148</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">0.000572662460 0.000119644659 0.028019149673 0.008521540282</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="132">-0.007127066 0.000058119 0.000060195 0.000146931 0.000213804 0.000314871 0.000469355 0.000751696 0.001302073 0.001645831 0.002033738 0.002346342 0.003317780 0.003796917 0.005069764 0.005812982 0.005968188 0.007009053 0.007624561 0.008722369 0.009922134 0.011194034 0.013386882 0.015242193 0.015800368 0.019631134 0.022659611 0.025005728 0.026179969 0.031986155 0.033100754 0.034093454 0.034415850 0.036346662 0.038634160 0.043690442 0.045031375 0.045224510 0.047327899 0.049609339 0.050288845 0.051123751 0.052372619 0.053120240 0.053878804 0.054982759 0.056945114 0.057888102 0.066979734 0.069136476 0.070300776 0.071436369 0.072727989 0.075517398 0.077003951 0.078702111 0.079673678 0.081571528 0.083374894 0.087659505 0.091703505 0.096747736 0.099173228 0.108372345 0.109239046 0.110841734 0.113477542 0.116269852 0.117623199 0.131566320 0.134087662 0.137829885 0.138155564 0.145858488 0.148758930 0.149327795 0.162041876 0.169554792 0.170723272 0.172487644 0.175882990 0.180490534 0.193967754 0.205733429 0.211673506 0.214413265 0.219704703 0.236096160 0.254311418 0.255012996 0.305535045 0.317447881 0.349197437 0.376976377 0.415259277 0.451107332 0.502736986 0.538154464 0.566246634 0.597341912 0.628139572 0.639350867 0.675277855 0.737413561 0.742602693 0.746544032 0.753787010 0.765837690 0.770422505 0.783497425 0.785413521 0.786021044 0.796580619 0.803144734 0.805518953 0.815369237 0.823633238 0.835762123 0.849990438 0.860680161 0.864794331 0.870438217 0.885880760 0.890285156 0.898075354 0.903261193 0.911718465 0.924847879 0.928685135 0.977054868 1.388829477 1.454771854</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66980708" y3="-1.62281598" z3="3.3280701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76232972" y3="-2.15692572" z3="2.36364858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67062198" y3="-1.52353" z3="3.78388218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.06275122" y3="-2.25197569" z3="4.00405471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02215569" y3="-0.25281477" z3="3.13371744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60698596" y3="0.31911524" z3="2.3869027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01128916" y3="-0.38059901" z3="2.69721437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.90948572" y3="0.59824511" z3="4.40502164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.3318605" y3="1.50739426" z3="4.14861978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30802225" y3="0.0582899" z3="5.16211331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25298812" y3="1.01867927" z3="5.02682834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.97857686" y3="1.23702143" z3="4.22181506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.11851074" y3="1.94801974" z3="5.61002872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9072612" y3="-0.00810721" z3="5.95989944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81846091" y3="-1.14796562" z3="8.2146963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80390271" y3="-1.51547209" z3="7.87471754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95727764" y3="-0.75926735" z3="9.24792417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84929576" y3="-2.3407587" z3="8.29046776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24282014" y3="-3.09545815" z3="9.00412353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88356326" y3="-1.99241281" z3="8.70778886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61501635" y3="-3.00187346" z3="6.93300254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.12173556" y3="-2.2684987" z3="6.27079895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59379124" y3="-3.2002481" z3="6.4607978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79192553" y3="-4.29156537" z3="6.96878678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75098266" y3="-4.71405748" z3="5.94671839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31173155" y3="-5.04647775" z3="7.59169056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63572375" y3="-4.11192851" z3="7.48587743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16997923" y3="-3.34263449" z3="6.89837392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64777681" y3="-3.78757531" z3="8.54129104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21301444" y3="-5.05214714" z3="7.41813045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89341929" y3="-0.66319552" z3="5.54900855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40367949" y3="-0.0490254" z3="7.2781093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43432967" y3="0.43280984" z3="7.46385844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35902561" y3="2.04386685" z3="7.97133753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51330013" y3="1.70502882" z3="6.93116639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.0657936" y3="2.87176163" z3="8.16825079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63218226" y3="1.20150917" z3="8.6343113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90989506" y3="2.47098099" z3="8.19106498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.6594924" y3="3.32428582" z3="7.53723864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78481462" y3="2.83236125" z3="9.23075613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90495505" y3="1.35244155" z3="7.90342583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05307929" y3="0.97413584" z3="6.87507495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07762386" y3="0.49596056" z3="8.5804783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47189042" y3="1.85265262" z3="8.06103128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07958173" y3="2.86122192" z3="7.47353133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98425105" y3="1.54200472" z3="9.02224211">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6698,-1.6228,3.3281;-1.7623,-2.1569,2.3636;-2.6706,-1.5235,3.7839;-1.0628,-2.252,4.0041;-1.0222,-.2528,3.1337;-1.607,.3191,2.3869;-.0113,-.3806,2.6972;-.9095,.5982,4.405;-.3319,1.5074,4.1486;-.308,.0583,5.1621;-2.253,1.0187,5.0268;-2.9786,1.237,4.2218;-2.1185,1.948,5.61;-2.9073,-.0081,5.9599;-2.8185,-1.148,8.2147;-3.8039,-1.5155,7.8747;-2.9573,-.7593,9.2479;-1.8493,-2.3408,8.2905;-2.2428,-3.0955,9.0041;-.8836,-1.9924,8.7078;-1.615,-3.0019,6.933;-1.1217,-2.2685,6.2708;-2.5938,-3.2002,6.4608;-.7919,-4.2916,6.9688;-.751,-4.7141,5.9467;-1.3117,-5.0465,7.5917;.6357,-4.1119,7.4859;1.17,-3.3426,6.8984;.6478,-3.7876,8.5413;1.213,-5.0521,7.4181;-3.8934,-.6632,5.549;-2.4037,-.049,7.2781;-1.4343,.4328,7.4639;-7.359,2.0439,7.9713;-7.5133,1.705,6.9312;-8.0658,2.8718,8.1683;-7.6322,1.2015,8.6343;-5.9099,2.471,8.1911;-5.6595,3.3243,7.5372;-5.7848,2.8324,9.2308;-4.905,1.3524,7.9034;-5.0531,.9741,6.8751;-5.0776,.496,8.5805;-3.4719,1.8527,8.061;-3.0796,2.8612,7.4735;-2.9843,1.542,9.0222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722167978277</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">0.000733797774 0.000135484555 0.017355619725 0.005408108924</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="132">-0.007128638 0.000028754 0.000086876 0.000147340 0.000253847 0.000305671 0.000351546 0.000745567 0.001263713 0.001622934 0.002035821 0.002342462 0.003311408 0.003795721 0.005069161 0.005805755 0.005964109 0.006955410 0.007556176 0.008712904 0.009922350 0.011189516 0.013385878 0.015245534 0.015793390 0.019629125 0.022657722 0.025005053 0.026177004 0.031985690 0.033102102 0.034093529 0.034424953 0.036346783 0.038641704 0.043692692 0.045031489 0.045227280 0.047329232 0.049608750 0.050288949 0.051123771 0.052371180 0.053120079 0.053876047 0.054980877 0.056944814 0.057873164 0.066979761 0.069136951 0.070300109 0.071434875 0.072726142 0.075527344 0.077004831 0.078703601 0.079683021 0.081580197 0.083381334 0.087660593 0.091703844 0.096747756 0.099175064 0.108371591 0.109255485 0.110841261 0.113477314 0.116277935 0.117634999 0.131566219 0.134086338 0.137828311 0.138164704 0.145856937 0.148756966 0.149339063 0.162050810 0.169555756 0.170723402 0.172490587 0.175885315 0.180484562 0.193967189 0.205732255 0.211652744 0.214399044 0.219673411 0.236086945 0.254305583 0.254992699 0.305504598 0.317441415 0.349197070 0.376955680 0.415247799 0.451106915 0.502735812 0.538140022 0.566246602 0.597341637 0.628138826 0.639366128 0.675277044 0.737442723 0.742602497 0.746543857 0.753787189 0.765837167 0.770423536 0.783494056 0.785412684 0.785998477 0.796587053 0.803144714 0.805519710 0.815363563 0.823657202 0.835762257 0.849981304 0.860673623 0.864818477 0.870438992 0.885856100 0.890286880 0.898076673 0.903259723 0.911702331 0.924846359 0.928727910 0.977056210 1.388858674 1.454778910</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66537808" y3="-1.61870846" z3="3.3283639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75612046" y3="-2.15264685" z3="2.36379687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66637331" y3="-1.52325582" z3="3.78431878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05591803" y3="-2.2459817" z3="4.00389383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02252263" y3="-0.24655717" z3="3.13446899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6102622" y3="0.32408894" z3="2.38882808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01172483" y3="-0.37076713" z3="2.69645786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91157268" y3="0.60356031" z3="4.40665171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33694895" y3="1.51481733" z3="4.15114279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30823262" y3="0.0645228" z3="5.16291809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25631419" y3="1.01912637" z3="5.02882094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9825322" y3="1.23546844" z3="4.22397158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12506233" y3="1.94851815" z3="5.6126328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90797092" y3="-0.00982" z3="5.96129194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81807824" y3="-1.14965042" z3="8.21636214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80406811" y3="-1.51665111" z3="7.8775572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9557203" y3="-0.76017473" z3="9.24940929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84958436" y3="-2.34280987" z3="8.29242798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.24020993" y3="-3.09406389" z3="9.01127454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88170968" y3="-1.99316316" z3="8.70359563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62220968" y3="-3.01032026" z3="6.93696003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13648867" y3="-2.27882977" z3="6.26719805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60339654" y3="-3.21529946" z3="6.47291002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79403003" y3="-4.29673538" z3="6.97408005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75996339" y3="-4.72581118" z3="5.95469776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30575932" y3="-5.04931491" z3="7.60605726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63708903" y3="-4.10896659" z3="7.4777687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16374796" y3="-3.34189217" z3="6.8810183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65670222" y3="-3.77768478" z3="8.5306046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21703164" y3="-5.04770211" z3="7.41130328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89428649" y3="-0.66512866" z3="5.5510084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40340706" y3="-0.05121737" z3="7.27916401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43389564" y3="0.43051518" z3="7.46441592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3566722" y3="2.04686796" z3="7.96472029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50787029" y3="1.70078658" z3="6.92623012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06198935" y3="2.87735004" z3="8.15400018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63413358" y3="1.20970242" z3="8.63173321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90708147" y3="2.47164367" z3="8.18616736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65315898" y3="3.32082923" z3="7.5279476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78390603" y3="2.83898862" z3="9.22434911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9038735" y3="1.35006084" z3="7.90626972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05189398" y3="0.96581979" z3="6.87994011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07853259" y3="0.497338" z3="8.58755625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46999242" y3="1.84876344" z3="8.06304171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07677583" y3="2.85722745" z3="7.47646256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98291858" y3="1.53761361" z3="9.02409871">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6654,-1.6187,3.3284;-1.7561,-2.1526,2.3638;-2.6664,-1.5233,3.7843;-1.0559,-2.246,4.0039;-1.0225,-.2466,3.1345;-1.6103,.3241,2.3888;-.0117,-.3708,2.6965;-.9116,.6036,4.4067;-.3369,1.5148,4.1511;-.3082,.0645,5.1629;-2.2563,1.0191,5.0288;-2.9825,1.2355,4.224;-2.1251,1.9485,5.6126;-2.908,-.0098,5.9613;-2.8181,-1.1497,8.2164;-3.8041,-1.5167,7.8776;-2.9557,-.7602,9.2494;-1.8496,-2.3428,8.2924;-2.2402,-3.0941,9.0113;-.8817,-1.9932,8.7036;-1.6222,-3.0103,6.937;-1.1365,-2.2788,6.2672;-2.6034,-3.2153,6.4729;-.794,-4.2967,6.9741;-.76,-4.7258,5.9547;-1.3058,-5.0493,7.6061;.6371,-4.109,7.4778;1.1637,-3.3419,6.881;.6567,-3.7777,8.5306;1.217,-5.0477,7.4113;-3.8943,-.6651,5.551;-2.4034,-.0512,7.2792;-1.4339,.4305,7.4644;-7.3567,2.0469,7.9647;-7.5079,1.7008,6.9262;-8.062,2.8774,8.154;-7.6341,1.2097,8.6317;-5.9071,2.4716,8.1862;-5.6532,3.3208,7.5279;-5.7839,2.839,9.2243;-4.9039,1.3501,7.9063;-5.0519,.9658,6.8799;-5.0785,.4973,8.5876;-3.47,1.8488,8.063;-3.0768,2.8572,7.4765;-2.9829,1.5376,9.0241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722169384523</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">0.000411818661 0.000071431402 0.015850847168 0.006319778489</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="132">-0.007129423 0.000022027 0.000042513 0.000176552 0.000218110 0.000269767 0.000357829 0.000749930 0.001208513 0.001607252 0.002032684 0.002337879 0.003311959 0.003795333 0.005070267 0.005805591 0.005961014 0.006919078 0.007534734 0.008713438 0.009922467 0.011190451 0.013384453 0.015245046 0.015789986 0.019629271 0.022657441 0.025002430 0.026176356 0.031985535 0.033102266 0.034093663 0.034430231 0.036347363 0.038644704 0.043694134 0.045032194 0.045227886 0.047331392 0.049610327 0.050288782 0.051123860 0.052371977 0.053120080 0.053877691 0.054986286 0.056944410 0.057880265 0.066981319 0.069140806 0.070300329 0.071434852 0.072726711 0.075531415 0.077004152 0.078709805 0.079690814 0.081586846 0.083386812 0.087660513 0.091705149 0.096747791 0.099176889 0.108371756 0.109283381 0.110841549 0.113477696 0.116278793 0.117633915 0.131566405 0.134086982 0.137829943 0.138166839 0.145856511 0.148757433 0.149346718 0.162047416 0.169559196 0.170723585 0.172495481 0.175889503 0.180485560 0.193967955 0.205725882 0.211662032 0.214406123 0.219680798 0.236085427 0.254307801 0.254992118 0.305509498 0.317443438 0.349198899 0.376947229 0.415251937 0.451108090 0.502736490 0.538117726 0.566248235 0.597341635 0.628139879 0.639361526 0.675277693 0.737462515 0.742602917 0.746543870 0.753787581 0.765837253 0.770423392 0.783492053 0.785396561 0.785981081 0.796582357 0.803144850 0.805519999 0.815363932 0.823659907 0.835762385 0.849984415 0.860677116 0.864851244 0.870439287 0.885839716 0.890288753 0.898077538 0.903260053 0.911704608 0.924846896 0.928754992 0.977058029 1.388891660 1.454791373</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.65322299" y3="-1.62043808" z3="3.33351783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74229113" y3="-2.15647128" z3="2.36996439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65430304" y3="-1.52914974" z3="3.79009867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.04006719" y3="-2.24360739" z3="4.00941185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.01723313" y3="-0.24555799" z3="3.13674099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60720065" y3="0.32022865" z3="2.38923962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0055368" y3="-0.36573423" z3="2.69985696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91177821" y3="0.60817922" z3="4.40692307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34113831" y3="1.52141904" z3="4.14979477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30687738" y3="0.07389595" z3="5.16525383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25924147" y3="1.01892264" z3="5.02633586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98590873" y3="1.22838341" z3="4.22008749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13344429" y3="1.95111509" z3="5.60691284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90653857" y3="-0.00953819" z3="5.96229061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81120988" y3="-1.14251058" z3="8.2207398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79977941" y3="-1.50855923" z3="7.88823345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94217425" y3="-0.75122293" z3="9.25398959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84468372" y3="-2.33766754" z3="8.29266022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23390101" y3="-3.08804011" z3="9.01314469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87426509" y3="-1.99030922" z3="8.69969972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.6247701" y3="-3.00543749" z3="6.93614277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13589967" y3="-2.27633838" z3="6.26618616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.6082585" y3="-3.20329456" z3="6.47392485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80499076" y3="-4.29738623" z3="6.96992461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77514889" y3="-4.72473727" z3="5.94967355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32089789" y3="-5.04787744" z3="7.60112825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62804101" y3="-4.12000968" z3="7.47224414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15913192" y3="-3.3553054" z3="6.87610251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65114905" y3="-3.79067502" z3="8.52569695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.20155489" y3="-5.06259447" z3="7.40342185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89131143" y3="-0.66893914" z3="5.55496116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40045549" y3="-0.04560694" z3="7.27989626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43180002" y3="0.43883402" z3="7.46243585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35867152" y3="2.03875082" z3="7.96801974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51159913" y3="1.68828533" z3="6.9312155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06675343" y3="2.86773907" z3="8.15578247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63128314" y3="1.20308824" z3="8.63907531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91000587" y3="2.46966155" z3="8.18395329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.66037039" y3="3.31628432" z3="7.52071121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78560545" y3="2.84279412" z3="9.21995953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90379321" y3="1.34968867" z3="7.90780114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05241763" y3="0.9591561" z3="6.88333413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07484907" y3="0.49992446" z3="8.59311378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.47091224" y3="1.85301688" z3="8.05936342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08230215" y3="2.86085592" z3="7.46819186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98095448" y3="1.54724125" z3="9.02073174">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6532,-1.6204,3.3335;-1.7423,-2.1565,2.37;-2.6543,-1.5291,3.7901;-1.0401,-2.2436,4.0094;-1.0172,-.2456,3.1367;-1.6072,.3202,2.3892;-.0055,-.3657,2.6999;-.9118,.6082,4.4069;-.3411,1.5214,4.1498;-.3069,.0739,5.1653;-2.2592,1.0189,5.0263;-2.9859,1.2284,4.2201;-2.1334,1.9511,5.6069;-2.9065,-.0095,5.9623;-2.8112,-1.1425,8.2207;-3.7998,-1.5086,7.8882;-2.9422,-.7512,9.254;-1.8447,-2.3377,8.2927;-2.2339,-3.088,9.0131;-.8743,-1.9903,8.6997;-1.6248,-3.0054,6.9361;-1.1359,-2.2763,6.2662;-2.6083,-3.2033,6.4739;-.805,-4.2974,6.9699;-.7751,-4.7247,5.9497;-1.3209,-5.0479,7.6011;.628,-4.12,7.4722;1.1591,-3.3553,6.8761;.6511,-3.7907,8.5257;1.2016,-5.0626,7.4034;-3.8913,-.6689,5.555;-2.4005,-.0456,7.2799;-1.4318,.4388,7.4624;-7.3587,2.0388,7.968;-7.5116,1.6883,6.9312;-8.0668,2.8677,8.1558;-7.6313,1.2031,8.6391;-5.91,2.4697,8.184;-5.6604,3.3163,7.5207;-5.7856,2.8428,9.22;-4.9038,1.3497,7.9078;-5.0524,.9592,6.8833;-5.0748,.4999,8.5931;-3.4709,1.853,8.0594;-3.0823,2.8609,7.4682;-2.981,1.5472,9.0207;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722168744672</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">0.000524404031 0.000087751212 0.039213113607 0.008370233954</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="132">-0.007130158 0.000002993 0.000069998 0.000175853 0.000225369 0.000268317 0.000395062 0.000746583 0.001202090 0.001605832 0.002032690 0.002336953 0.003312608 0.003795409 0.005070318 0.005806096 0.005957669 0.006882670 0.007515746 0.008705880 0.009922051 0.011184296 0.013385475 0.015245770 0.015782287 0.019627267 0.022656988 0.025001451 0.026176230 0.031985580 0.033102194 0.034093656 0.034432356 0.036347215 0.038644405 0.043693261 0.045032452 0.045227605 0.047332213 0.049610297 0.050288884 0.051123790 0.052372384 0.053119897 0.053877420 0.054984566 0.056945041 0.057880539 0.066979897 0.069139825 0.070300896 0.071434680 0.072726932 0.075532452 0.077003744 0.078710996 0.079694136 0.081592591 0.083393684 0.087661104 0.091706119 0.096747785 0.099177834 0.108371842 0.109287651 0.110842679 0.113477797 0.116282627 0.117639028 0.131566555 0.134086782 0.137831033 0.138169023 0.145857023 0.148757751 0.149349506 0.162042963 0.169559792 0.170724468 0.172498581 0.175888476 0.180483215 0.193968048 0.205723620 0.211663521 0.214408857 0.219677051 0.236078592 0.254284512 0.254981086 0.305506926 0.317444248 0.349199437 0.376934050 0.415251432 0.451108969 0.502735789 0.538088683 0.566248427 0.597341412 0.628140279 0.639368624 0.675277601 0.737477992 0.742602055 0.746543952 0.753787714 0.765837324 0.770423384 0.783490838 0.785382348 0.785973871 0.796580329 0.803144847 0.805520609 0.815364521 0.823696665 0.835762377 0.849984697 0.860678714 0.864850048 0.870440550 0.885843480 0.890291227 0.898077984 0.903260417 0.911704919 0.924850607 0.928798595 0.977059008 1.388892923 1.454790305</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66426405" y3="-1.61420481" z3="3.32582113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75276743" y3="-2.15055162" z3="2.36233127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66594632" y3="-1.51999498" z3="3.78038656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05442962" y3="-2.23851053" z3="4.00358015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02430082" y3="-0.24111102" z3="3.12967027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61304871" y3="0.32693134" z3="2.38304214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01329811" y3="-0.36382132" z3="2.69209123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91534883" y3="0.61130594" z3="4.40038125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.34446549" y3="1.52428754" z3="4.14286244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30922595" y3="0.07583445" z3="5.15681645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.26097167" y3="1.02254781" z3="5.02328381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9888488" y3="1.23512305" z3="4.21889096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.13284907" y3="1.95311871" z3="5.60601789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9079326" y3="-0.00719559" z3="5.95791259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.811989" y3="-1.14431497" z3="8.21402052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.79820609" y3="-1.51248713" z3="7.87742854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94807341" y3="-0.75421538" z3="9.24695522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84294592" y3="-2.33698874" z3="8.28940826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23567036" y3="-3.09011686" z3="9.00516497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87624007" y3="-1.98869562" z3="8.70444676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61128439" y3="-3.00117093" z3="6.93289844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11080113" y3="-2.27274483" z3="6.27050813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59056508" y3="-3.19257866" z3="6.45902715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79883185" y3="-4.297506" z3="6.97251863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75538706" y3="-4.71990866" z3="5.95061306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.32867851" y3="-5.04828794" z3="7.59187228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62693537" y3="-4.13041039" z3="7.49859687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17161933" y3="-3.36528406" z3="6.91531563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.63472368" y3="-3.80698472" z3="8.55420916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.19665209" y3="-5.07547388" z3="7.43395299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89379545" y3="-0.66484812" z3="5.55065265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40086098" y3="-0.0458256" z3="7.27520161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.4312143" y3="0.43674317" z3="7.45738269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35660717" y3="2.037323" z3="7.97234012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51151892" y3="1.68448681" z3="6.93682524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06328142" y3="2.86708688" z3="8.15947048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62887562" y3="1.20368971" z3="8.64626115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9073128" y3="2.46759896" z3="8.18499092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65824906" y3="3.31303372" z3="7.52041862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78094791" y3="2.84166865" z3="9.21993725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90217473" y3="1.34686328" z3="7.90857465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05236757" y3="0.95677742" z3="6.88512869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07293367" y3="0.49800641" z3="8.59568799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46864053" y3="1.84955021" z3="8.05820076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.08130223" y3="2.85868999" z3="7.46792336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.9774466" y3="1.54302158" z3="9.01886731">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6643,-1.6142,3.3258;-1.7528,-2.1506,2.3623;-2.6659,-1.52,3.7804;-1.0544,-2.2385,4.0036;-1.0243,-.2411,3.1297;-1.613,.3269,2.383;-.0133,-.3638,2.6921;-.9153,.6113,4.4004;-.3445,1.5243,4.1429;-.3092,.0758,5.1568;-2.261,1.0225,5.0233;-2.9888,1.2351,4.2189;-2.1328,1.9531,5.606;-2.9079,-.0072,5.9579;-2.812,-1.1443,8.214;-3.7982,-1.5125,7.8774;-2.9481,-.7542,9.247;-1.8429,-2.337,8.2894;-2.2357,-3.0901,9.0052;-.8762,-1.9887,8.7044;-1.6113,-3.0012,6.9329;-1.1108,-2.2727,6.2705;-2.5906,-3.1926,6.459;-.7988,-4.2975,6.9725;-.7554,-4.7199,5.9506;-1.3287,-5.0483,7.5919;.6269,-4.1304,7.4986;1.1716,-3.3653,6.9153;.6347,-3.807,8.5542;1.1967,-5.0755,7.434;-3.8938,-.6648,5.5507;-2.4009,-.0458,7.2752;-1.4312,.4367,7.4574;-7.3566,2.0373,7.9723;-7.5115,1.6845,6.9368;-8.0633,2.8671,8.1595;-7.6289,1.2037,8.6463;-5.9073,2.4676,8.185;-5.6582,3.313,7.5204;-5.7809,2.8417,9.2199;-4.9022,1.3469,7.9086;-5.0524,.9568,6.8851;-5.0729,.498,8.5957;-3.4686,1.8496,8.0582;-3.0813,2.8587,7.4679;-2.9774,1.543,9.0189;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722168605866</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">0.000607443380 0.000107307453 0.031972728046 0.008587333941</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="132">-0.007129912 0.000024446 0.000042223 0.000095487 0.000240034 0.000330001 0.000385438 0.000701620 0.001200862 0.001585582 0.002032990 0.002327149 0.003310451 0.003795716 0.005069671 0.005807294 0.005957014 0.006877697 0.007504131 0.008706971 0.009922202 0.011184852 0.013386907 0.015246859 0.015777109 0.019626600 0.022656176 0.025000687 0.026176841 0.031986957 0.033102356 0.034094136 0.034447446 0.036350864 0.038674157 0.043698083 0.045032282 0.045236344 0.047339340 0.049611250 0.050289382 0.051123892 0.052371217 0.053119164 0.053878803 0.054991982 0.056944994 0.057875540 0.066990531 0.069142747 0.070301271 0.071436513 0.072725988 0.075555938 0.077004124 0.078709786 0.079703716 0.081606458 0.083414053 0.087666831 0.091705985 0.096747827 0.099179446 0.108372650 0.109298921 0.110844440 0.113477671 0.116297258 0.117663151 0.131566970 0.134086579 0.137840348 0.138177717 0.145859369 0.148762251 0.149454501 0.162071681 0.169565547 0.170726988 0.172542170 0.175931824 0.180489170 0.193971209 0.205752084 0.211670067 0.214402072 0.219685918 0.236099888 0.254297315 0.254974918 0.305507259 0.317446799 0.349199140 0.376964539 0.415260076 0.451110016 0.502739175 0.538117019 0.566250509 0.597342032 0.628140539 0.639386874 0.675283967 0.737536055 0.742603246 0.746545528 0.753788180 0.765837996 0.770424862 0.783490971 0.785387491 0.785977696 0.796740964 0.803145151 0.805521648 0.815365459 0.823756302 0.835764852 0.849987198 0.860686687 0.865005272 0.870445018 0.885857513 0.890295422 0.898081745 0.903261074 0.911708047 0.924858516 0.928936771 0.977061084 1.389057742 1.454813777</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.66623327" y3="-1.61755979" z3="3.32768839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75709802" y3="-2.15113106" z3="2.36290078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66725333" y3="-1.52175634" z3="3.78348085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05737009" y3="-2.24537788" z3="4.00313261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02261658" y3="-0.24571959" z3="3.13448413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.60936893" y3="0.3252156" z3="2.38844259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01157519" y3="-0.37024651" z3="2.69740692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91241901" y3="0.60417028" z3="4.40681446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33794249" y3="1.51557344" z3="4.15164748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30925217" y3="0.06524525" z3="5.16321362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.25751264" y3="1.01906906" z3="5.0286519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.9839744" y3="1.23425852" z3="4.2236804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12710648" y3="1.94891835" z3="5.61197635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90810596" y3="-0.00978352" z3="5.96187398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81597012" y3="-1.14860018" z3="8.21747899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80230143" y3="-1.51596663" z3="7.88012549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95229129" y3="-0.75894716" z3="9.25060102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84714288" y3="-2.34159818" z3="8.29251322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23685672" y3="-3.0929035" z3="9.0117821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87891494" y3="-1.99183756" z3="8.7026781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.62102062" y3="-3.00920249" z3="6.9369116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13422421" y3="-2.27838114" z3="6.26724721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60253998" y3="-3.21258424" z3="6.4729131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79501251" y3="-4.29703998" z3="6.97374848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76082831" y3="-4.7253868" z3="5.95407408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30855682" y3="-5.04925809" z3="7.60467289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63589236" y3="-4.1121088" z3="7.47891682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16436856" y3="-3.345355" z3="6.8833429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65511643" y3="-3.7818204" z3="8.53209294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21426473" y3="-5.05176031" z3="7.41212809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89412665" y3="-0.66590261" z3="5.55246948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40289895" y3="-0.05005574" z3="7.27964936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43340991" y3="0.43206417" z3="7.46387781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35672537" y3="2.04579856" z3="7.96319055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50755386" y3="1.70067131" z3="6.92453788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06241943" y3="2.87602497" z3="8.15258071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63420075" y3="1.20813641" z3="8.62973126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90743471" y3="2.47109791" z3="8.18555389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65316461" y3="3.32006457" z3="7.52737243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78497276" y3="2.8382344" z3="9.22347879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90372313" y3="1.3496214" z3="7.90682502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05143237" y3="0.96433837" z3="6.88082426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07820178" y3="0.49753149" z3="8.58852856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46986794" y3="1.84870279" z3="8.06289291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07763846" y3="2.85747072" z3="7.47557103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98235184" y3="1.53853214" z3="9.02418279">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6662,-1.6176,3.3277;-1.7571,-2.1511,2.3629;-2.6673,-1.5218,3.7835;-1.0574,-2.2454,4.0031;-1.0226,-.2457,3.1345;-1.6094,.3252,2.3884;-.0116,-.3702,2.6974;-.9124,.6042,4.4068;-.3379,1.5156,4.1516;-.3093,.0652,5.1632;-2.2575,1.0191,5.0287;-2.984,1.2343,4.2237;-2.1271,1.9489,5.612;-2.9081,-.0098,5.9619;-2.816,-1.1486,8.2175;-3.8023,-1.516,7.8801;-2.9523,-.7589,9.2506;-1.8471,-2.3416,8.2925;-2.2369,-3.0929,9.0118;-.8789,-1.9918,8.7027;-1.621,-3.0092,6.9369;-1.1342,-2.2784,6.2672;-2.6025,-3.2126,6.4729;-.795,-4.297,6.9737;-.7608,-4.7254,5.9541;-1.3086,-5.0493,7.6047;.6359,-4.1121,7.4789;1.1644,-3.3454,6.8833;.6551,-3.7818,8.5321;1.2143,-5.0518,7.4121;-3.8941,-.6659,5.5525;-2.4029,-.0501,7.2796;-1.4334,.4321,7.4639;-7.3567,2.0458,7.9632;-7.5076,1.7007,6.9245;-8.0624,2.876,8.1526;-7.6342,1.2081,8.6297;-5.9074,2.4711,8.1856;-5.6532,3.3201,7.5274;-5.785,2.8382,9.2235;-4.9037,1.3496,7.9068;-5.0514,.9643,6.8808;-5.0782,.4975,8.5885;-3.4699,1.8487,8.0629;-3.0776,2.8575,7.4756;-2.9824,1.5385,9.0242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722169417131</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">0.000271631053 0.000056232139 0.008035879119 0.002355846578</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001656658892 0.001104439261</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007119838 0.000006473 0.000075083 0.000103519 0.000224790 0.000284731 0.000407191 0.000709185 0.001199317 0.001548585 0.002026967 0.002324974 0.003310619 0.003795978 0.005065848 0.005807893 0.005950369 0.006859271 0.007479929 0.008711466 0.009919577 0.011177384 0.013387499 0.015248866 0.015770511 0.019626839 0.022654375 0.024997838 0.026176707 0.031987097 0.033102648 0.034094234 0.034452931 0.036351677 0.038687664 0.043698630 0.045033272 0.045233892 0.047340969 0.049612090 0.050289049 0.051123976 0.052372105 0.053118659 0.053879266 0.054998973 0.056944848 0.057884817 0.066987769 0.069146771 0.070300862 0.071436198 0.072726268 0.075564378 0.077002611 0.078713661 0.079705620 0.081614590 0.083416217 0.087667834 0.091707189 0.096747889 0.099180367 0.108372242 0.109301452 0.110844563 0.113477787 0.116302790 0.117669213 0.131566905 0.134087875 0.137845575 0.138186099 0.145858509 0.148760421 0.149518651 0.162051667 0.169566161 0.170728466 0.172552544 0.175934539 0.180491324 0.193972586 0.205770604 0.211678246 0.214401795 0.219683856 0.236102036 0.254329519 0.254989738 0.305509493 0.317450575 0.349199179 0.377007269 0.415263274 0.451111004 0.502741317 0.538088430 0.566251640 0.597342025 0.628140261 0.639399412 0.675283113 0.737548018 0.742604265 0.746544712 0.753788011 0.765838013 0.770424943 0.783492853 0.785378841 0.785980892 0.796811586 0.803145711 0.805522593 0.815365563 0.823763635 0.835763244 0.849988430 0.860691298 0.865112626 0.870448144 0.885868284 0.890300162 0.898082391 0.903262442 0.911709099 0.924860412 0.928961762 0.977062480 1.389082522 1.454825353</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="-1.66444621" y3="-1.61784236" z3="3.32757412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75453844" y3="-2.15258647" z3="2.36336614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6656165" y3="-1.52284916" z3="3.78321606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.05470413" y3="-2.24408237" z3="4.00375585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.02269114" y3="-0.2453329" z3="3.13285374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61073389" y3="0.32432843" z3="2.38676821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01177494" y3="-0.36896003" z3="2.69512127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.91265501" y3="0.60563851" z3="4.40448833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33908228" y3="1.51735259" z3="4.14837935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.30867283" y3="0.06775445" z3="5.16101084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.2577455" y3="1.02004503" z3="5.0265673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.98427932" y3="1.23531927" z3="4.22170919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.12737668" y3="1.94980018" z3="5.61001617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90826941" y3="-0.00903623" z3="5.95964099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81647419" y3="-1.14813656" z3="8.21505714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.80248237" y3="-1.51568847" z3="7.87682225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95383415" y3="-0.7583892" z3="9.24806894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.84759784" y3="-2.34100628" z3="8.29125918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.23880616" y3="-3.09277013" z3="9.0092274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88024618" y3="-1.99151383" z3="8.70373029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.61849808" y3="-3.0077482" z3="6.93570874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1281736" y3="-2.27724899" z3="6.26827871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.59892321" y3="-3.20881902" z3="6.46841571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79513117" y3="-4.29723681" z3="6.9741024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7582068" y3="-4.7247159" z3="5.95413416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31240281" y3="-5.04902241" z3="7.6024979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63435864" y3="-4.11564103" z3="7.48456612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16666829" y3="-3.34966212" z3="6.89137878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65039811" y3="-3.785983" z3="8.53802322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.21096309" y3="-5.05651626" z3="7.41931074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89441269" y3="-0.66500438" z3="5.55008613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40294641" y3="-0.04966699" z3="7.2773584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.43352779" y3="0.43251262" z3="7.46178618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35706719" y3="2.0444518" z3="7.96816512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50998386" y3="1.70000165" z3="6.92950373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.06317777" y3="2.87396535" z3="8.15988516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6322377" y3="1.20592992" z3="8.63449503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90758093" y3="2.47068737" z3="8.18753352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.65551391" y3="3.32038813" z3="7.52935609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78315734" y3="2.83761698" z3="9.22561345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90372504" y3="1.35004215" z3="7.90585831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.05245184" y3="0.9659279" z3="6.87942128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07708303" y3="0.49697949" z3="8.58672244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.46998343" y3="1.84956162" z3="8.0611666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.07811496" y3="2.8582503" z3="7.47375245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-2.98203024" y3="1.53936156" z3="9.0221351">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.6644,-1.6178,3.3276;-1.7545,-2.1526,2.3634;-2.6656,-1.5228,3.7832;-1.0547,-2.2441,4.0038;-1.0227,-.2453,3.1329;-1.6107,.3243,2.3868;-.0118,-.369,2.6951;-.9127,.6056,4.4045;-.3391,1.5174,4.1484;-.3087,.0678,5.161;-2.2577,1.02,5.0266;-2.9843,1.2353,4.2217;-2.1274,1.9498,5.61;-2.9083,-.009,5.9596;-2.8165,-1.1481,8.2151;-3.8025,-1.5157,7.8768;-2.9538,-.7584,9.2481;-1.8476,-2.341,8.2913;-2.2388,-3.0928,9.0092;-.8802,-1.9915,8.7037;-1.6185,-3.0077,6.9357;-1.1282,-2.2772,6.2683;-2.5989,-3.2088,6.4684;-.7951,-4.2972,6.9741;-.7582,-4.7247,5.9541;-1.3124,-5.049,7.6025;.6344,-4.1156,7.4846;1.1667,-3.3497,6.8914;.6504,-3.786,8.538;1.211,-5.0565,7.4193;-3.8944,-.665,5.5501;-2.4029,-.0497,7.2774;-1.4335,.4325,7.4618;-7.3571,2.0445,7.9682;-7.51,1.7,6.9295;-8.0632,2.874,8.1599;-7.6322,1.2059,8.6345;-5.9076,2.4707,8.1875;-5.6555,3.3204,7.5294;-5.7832,2.8376,9.2256;-4.9037,1.35,7.9059;-5.0525,.9659,6.8794;-5.0771,.497,8.5867;-3.47,1.8496,8.0612;-3.0781,2.8583,7.4738;-2.982,1.5394,9.0221;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.722169691416</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="132">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-114.18211297 16.72072121 23.37782781 34.63195335 40.48530217 55.25988088 58.49088403 74.78754843 89.87481987 103.79593521 115.85068520 124.26576120 136.09706065 158.08429176 178.75156149 208.21460132 245.39258159 249.17715345 260.62698119 276.06093781 283.41878669 297.20668470 315.98598870 335.97624916 363.65792018 401.10816184 446.96616126 452.77199226 494.41274947 546.04179707 577.56956504 590.02833845 734.31664019 758.07402790 766.34254596 777.47119272 797.51994174 802.01514038 808.98298322 831.97610835 883.24356832 887.90273787 899.91659929 908.96243350 930.02622983 948.33456606 957.53174157 986.53057562 998.24955638 1001.53042657 1022.13629870 1035.77542715 1078.31268528 1080.48072661 1108.08188735 1115.53581163 1117.72936734 1126.31998384 1131.39950449 1140.29484870 1159.83895669 1165.43639318 1208.47784166 1230.23452798 1246.83041516 1259.08557528 1269.89511278 1275.45881432 1313.12603722 1316.78201328 1318.39370674 1325.83782520 1334.71476922 1349.39568268 1362.25661501 1375.38422498 1383.80042908 1385.59044744 1394.24664506 1396.90651346 1409.55070343 1419.43175473 1421.34991120 1427.59278036 1436.20827787 1464.01556559 1472.54268841 1474.18440796 1477.86940144 1479.87515807 1484.98413234 1486.11482148 1488.82716176 1490.31431423 1490.65985316 1492.63816606 1497.18924138 1501.63103471 1501.74671539 1515.16479883 1520.31095900 1666.08105610 1726.64710274 2864.24003196 2952.16680646 2984.99903385 2997.74028478 3010.98919376 3011.04433538 3011.80314413 3015.47836631 3017.90881414 3020.98182140 3029.44027375 3035.47879018 3035.73665945 3045.55584855 3050.24412393 3063.04420942 3063.46303901 3074.06207739 3082.58116846 3092.25776255 3094.80375525 3098.28233291 3101.46336018 3103.32218191 3108.27727151 3113.55549987 3121.27347795 3128.65295795 3136.00101011</array>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
                        <atom elementType="C" id="a41" x3="2.93545432" y3="-0.76508511" z3="0.16043873">
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                        </atom>
                        <atom elementType="H" id="a42" x3="2.51353721" y3="-0.05640023" z3="0.89731599">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a44" x3="2.3832219" y3="-0.44821443" z3="-1.22660406">
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                        </atom>
                        <atom elementType="O" id="a45" x3="2.70252844" y3="0.5817476" z3="-1.82098668">
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                        </atom>
                        <atom elementType="H" id="a46" x3="2.07106554" y3="-1.35404991" z3="-1.80953059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4137,2.4655,1.2613;-2.9667,3.0617,2.0113;-1.5765,1.9453,1.7588;-3.0997,1.6892,.8766;-1.9057,3.3521,.1257;-1.2911,4.1682,.5537;-2.7654,3.8453,-.3707;-1.0668,2.6293,-.936;-.8569,3.3536,-1.7466;-1.6668,1.8207,-1.3971;.2647,2.0495,-.427;.704,2.7372,.3187;.9811,1.9712,-1.2651;.1843,.6644,.2271;-.1465,-1.8145,-.1447;.1606,-1.8393,.9168;.4696,-2.5726,-.6772;-1.617,-2.2572,-.2408;-1.7224,-3.2875,.1605;-1.9069,-2.3087,-1.3092;-2.5684,-1.3238,.5063;-2.5314,-.3315,.0231;-2.1773,-1.1599,1.5262;-4.0208,-1.7996,.5848;-4.5945,-1.0861,1.2062;-4.0646,-2.7714,1.1153;-4.7116,-1.9379,-.7719;-4.6592,-.9884,-1.3355;-4.2345,-2.716,-1.3929;-5.7778,-2.2069,-.6588;.2689,.5738,1.4741;.1384,-.4326,-.6605;-.113,-.2239,-1.7091;5.0629,-.9057,1.5602;4.669,-.1693,2.2836;6.1655,-.8186,1.5508;4.8068,-1.9105,1.9444;4.4634,-.6754,.1751;4.7446,.3235,-.2015;4.8919,-1.4059,-.5393;2.9355,-.7651,.1604;2.5135,-.0564,.8973;2.6054,-1.7728,.4718;2.3832,-.4482,-1.2266;2.7025,.5817,-1.821;2.0711,-1.354,-1.8095;</scalar>
</formula>
</molecule>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-2.9666561" y3="3.06170981" z3="2.01131318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.57650595" y3="1.94532338" z3="1.75878594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0996627" y3="1.68921196" z3="0.87659874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90570817" y3="3.35209354" z3="0.12573778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29112885" y3="4.16822577" z3="0.55372418">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7654211" y3="3.84531801" z3="-0.3707179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.06681538" y3="2.62933939" z3="-0.93595906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.85691109" y3="3.3536191" z3="-1.74661258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.66676" y3="1.8207478" z3="-1.39713815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.26465927" y3="2.04954518" z3="-0.42704122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.70396339" y3="2.73716839" z3="0.31873166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.98113149" y3="1.9711735" z3="-1.26512158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.18432687" y3="0.66444529" z3="0.22706971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.14654562" y3="-1.81450171" z3="-0.14471388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="-4.0208425" y3="-1.79963851" z3="0.58482803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.59452023" y3="-1.08606645" z3="1.20623434">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
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                        </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">1</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-2.4137,2.4655,1.2613;-2.9667,3.0617,2.0113;-1.5765,1.9453,1.7588;-3.0997,1.6892,.8766;-1.9057,3.3521,.1257;-1.2911,4.1682,.5537;-2.7654,3.8453,-.3707;-1.0668,2.6293,-.936;-.8569,3.3536,-1.7466;-1.6668,1.8207,-1.3971;.2647,2.0495,-.427;.704,2.7372,.3187;.9811,1.9712,-1.2651;.1843,.6644,.2271;-.1465,-1.8145,-.1447;.1606,-1.8393,.9168;.4696,-2.5726,-.6772;-1.617,-2.2572,-.2408;-1.7224,-3.2875,.1605;-1.9069,-2.3087,-1.3092;-2.5684,-1.3238,.5063;-2.5314,-.3315,.0231;-2.1773,-1.1599,1.5262;-4.0208,-1.7996,.5848;-4.5945,-1.0861,1.2062;-4.0646,-2.7714,1.1153;-4.7116,-1.9379,-.7719;-4.6592,-.9884,-1.3355;-4.2345,-2.716,-1.3929;-5.7778,-2.2069,-.6588;.2689,.5738,1.4741;.1384,-.4326,-.6605;-.113,-.2239,-1.7091;5.0629,-.9057,1.5602;4.669,-.1693,2.2836;6.1655,-.8186,1.5508;4.8068,-1.9105,1.9444;4.4634,-.6754,.1751;4.7446,.3235,-.2015;4.8919,-1.4059,-.5393;2.9355,-.7651,.1604;2.5135,-.0564,.8973;2.6054,-1.7728,.4718;2.3832,-.4482,-1.2266;2.7025,.5817,-1.821;2.0711,-1.354,-1.8095;</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">-738.722169691416</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417260828789</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.304908862626</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">0.435571900720</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439348638997</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.282821052419</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053892758</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">0.000124354095</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366086093455</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356083597961</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">-738.722169691416</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417260828789</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.304908862626</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">0.435571900720</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439348638997</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.282821052419</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053892758</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">0.000124354095</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366086093455</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356083597961</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.66444621" y3="-1.61784236" z3="3.32757412">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-1.75453844" y3="-2.15258647" z3="2.36336614">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.6656165" y3="-1.52284916" z3="3.78321606">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.05470413" y3="-2.24408237" z3="4.00375585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.02269114" y3="-0.2453329" z3="3.13285374">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.61073389" y3="0.32432843" z3="2.38676821">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.01177494" y3="-0.36896003" z3="2.69512127">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-0.91265501" y3="0.60563851" z3="4.40448833">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-0.33908228" y3="1.51735259" z3="4.14837935">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-0.30867283" y3="0.06775445" z3="5.16101084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.2577455" y3="1.02004503" z3="5.0265673">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-2.98427932" y3="1.23531927" z3="4.22170919">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-2.12737668" y3="1.94980018" z3="5.61001617">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.90826941" y3="-0.00903623" z3="5.95964099">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.81647419" y3="-1.14813656" z3="8.21505714">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.80248237" y3="-1.51568847" z3="7.87682225">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.95383415" y3="-0.7583892" z3="9.24806894">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.84759784" y3="-2.34100628" z3="8.29125918">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-2.23880616" y3="-3.09277013" z3="9.0092274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.88024618" y3="-1.99151383" z3="8.70373029">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.61849808" y3="-3.0077482" z3="6.93570874">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-1.1281736" y3="-2.27724899" z3="6.26827871">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-2.59892321" y3="-3.20881902" z3="6.46841571">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.79513117" y3="-4.29723681" z3="6.9741024">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.7582068" y3="-4.7247159" z3="5.95413416">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.31240281" y3="-5.04902241" z3="7.6024979">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.63435864" y3="-4.11564103" z3="7.48456612">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.16666829" y3="-3.34966212" z3="6.89137878">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.65039811" y3="-3.785983" z3="8.53802322">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.21096309" y3="-5.05651626" z3="7.41931074">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.89441269" y3="-0.66500438" z3="5.55008613">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.40294641" y3="-0.04966699" z3="7.2773584">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.43352779" y3="0.43251262" z3="7.46178618">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.35706719" y3="2.0444518" z3="7.96816512">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.50998386" y3="1.70000165" z3="6.92950373">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.06317777" y3="2.87396535" z3="8.15988516">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.6322377" y3="1.20592992" z3="8.63449503">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.90758093" y3="2.47068737" z3="8.18753352">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-5.65551391" y3="3.32038813" z3="7.52935609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a40" x3="-5.78315734" y3="2.83761698" z3="9.22561345">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.90372504" y3="1.35004215" z3="7.90585831">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.05245184" y3="0.9659279" z3="6.87942128">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a43" x3="-5.07708303" y3="0.49697949" z3="8.58672244">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.46998343" y3="1.84956162" z3="8.0611666">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.07811496" y3="2.8582503" z3="7.47375245">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-2.98203024" y3="1.53936156" z3="9.0221351">
                     <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 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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