<?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="-4.55405979" y3="-4.5830496" z3="7.44981531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.14750659" y3="-3.8742167" z3="6.7094581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42956895" y3="-5.08825775" z3="7.00189333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7672877" y3="-5.33224011" z3="7.64017692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93454277" y3="-3.84956009" z3="8.73332446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40239634" y3="-4.55254235" z3="9.45041625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.69182546" y3="-3.07532935" z3="8.50685468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74520369" y3="-3.18476594" z3="9.42470129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99318919" y3="-3.94573535" z3="9.69561385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08958859" y3="-2.67700826" z3="10.3464894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.90573737" y3="-2.51891123" z3="8.03817201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.22406028" y3="-1.63729314" z3="6.39185744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.47500913" y3="-2.47773372" z3="5.70663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.71810667" y3="-1.94808763" z3="6.89118396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06203429" y3="-0.380327" z3="5.57051003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27680571" y3="0.43953188" z3="6.27775773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85058194" y3="-0.0971588" z3="5.00711875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22550033" y3="-0.53569161" z3="4.59450622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03481506" y3="-1.39399925" z3="3.9181989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13992553" y3="-0.79176637" z3="5.16434947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.49406575" y3="0.71326678" z3="3.75519945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67381287" y3="1.56841454" z3="4.4331289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.58302576" y3="0.96743132" z3="3.17999903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.67392456" y3="0.56312149" z3="2.79701546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.50691477" y3="-0.26979237" z3="2.08926356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.84164002" y3="1.48070853" z3="2.20418696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.60585985" y3="0.34401452" z3="3.34946078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43148116" y3="-3.64242308" z3="8.18437636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.30964848" y3="-1.39849038" z3="7.4165044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.97893173" y3="-0.55227971" z3="7.22184395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1514103" y3="-2.21569835" z3="8.60680662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.92333004" y3="0.97641941" z3="11.24540534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.27199858" y3="1.3175169" z3="12.0725701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46061386" y3="0.0759058" z3="11.59733799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.67694429" y3="1.7655776" z3="11.06525148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11223185" y3="0.67204614" z3="9.98832108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79247058" y3="0.35075094" z3="9.18212715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59210046" y3="1.57927963" z3="9.63391439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.06684035" y3="-0.41662089" z3="10.19208596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54513233" y3="-1.39004687" z3="10.39448252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45596656" y3="-0.16662646" z3="11.08794449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06935574" y3="-0.53990723" z3="9.03489909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49029941" y3="0.47356056" z3="8.59570654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47392167" y3="-1.52259908" z3="9.0455132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5541,-4.583,7.4498;-4.1475,-3.8742,6.7095;-5.4296,-5.0883,7.0019;-3.7673,-5.3322,7.6402;-4.9345,-3.8496,8.7333;-5.4024,-4.5525,9.4504;-5.6918,-3.0753,8.5069;-3.7452,-3.1848,9.4247;-2.9932,-3.9457,9.6956;-4.0896,-2.677,10.3465;-1.9057,-2.5189,8.0382;-.2241,-1.6373,6.3919;-.475,-2.4777,5.7066;.7181,-1.9481,6.8912;.062,-.3803,5.5705;.2768,.4395,6.2778;-.8506,-.0972,5.0071;1.2255,-.5357,4.5945;1.0348,-1.394,3.9182;2.1399,-.7918,5.1643;1.4941,.7133,3.7552;1.6738,1.5684,4.4331;.583,.9674,3.18;2.6739,.5631,2.797;2.5069,-.2698,2.0893;2.8416,1.4807,2.2042;3.6059,.344,3.3495;-1.4315,-3.6424,8.1844;-1.3096,-1.3985,7.4165;-1.9789,-.5523,7.2218;-3.1514,-2.2157,8.6068;-2.9233,.9764,11.2454;-2.272,1.3175,12.0726;-3.4606,.0759,11.5973;-3.6769,1.7656,11.0653;-2.1122,.672,9.9883;-2.7925,.3508,9.1821;-1.5921,1.5793,9.6339;-1.0668,-.4166,10.1921;-1.5451,-1.39,10.3945;-.456,-.1666,11.0879;-.0694,-.5399,9.0349;.4903,.4736,8.5957;.4739,-1.5226,9.0455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603381508030</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">0.006044136530 0.000614531512 0.035769833623 0.008703922918</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="126">-0.015799622 0.000082299 0.000108485 0.000170030 0.000238593 0.000314820 0.000545573 0.000668005 0.000971137 0.001327612 0.001576429 0.001839474 0.002597638 0.003042455 0.003242741 0.004053408 0.004309512 0.005684098 0.006191282 0.007919744 0.009271928 0.010432390 0.012908217 0.014264713 0.020584826 0.020720658 0.025775934 0.026663716 0.028614225 0.029383808 0.030246861 0.033863452 0.034536948 0.037500181 0.038691329 0.040388302 0.042995479 0.044777739 0.046979201 0.049385610 0.050818500 0.052231369 0.058611613 0.059036375 0.060679772 0.064972471 0.066519590 0.068115221 0.071036830 0.074785778 0.076779067 0.078024767 0.079058393 0.080397267 0.082306487 0.084636269 0.085007029 0.098567727 0.101316279 0.105319126 0.111106157 0.112101093 0.113408535 0.115536419 0.118828706 0.124181297 0.130420669 0.134373895 0.143599395 0.145290761 0.147500761 0.155175088 0.156275869 0.164582507 0.169460480 0.179138161 0.187273046 0.189218188 0.194215289 0.203987579 0.211118604 0.212853010 0.233748324 0.236883009 0.261930270 0.273151229 0.310445341 0.344022217 0.357027809 0.420764478 0.426344038 0.493557313 0.535218427 0.550151782 0.585792680 0.598216597 0.613988037 0.643609009 0.744912494 0.752270793 0.758458551 0.758691409 0.767594186 0.772340843 0.783961784 0.786694988 0.789678847 0.792351301 0.795070401 0.807359799 0.824139831 0.825694310 0.829805002 0.838846244 0.858120984 0.875815360 0.876662990 0.884635815 0.893852682 0.907501488 0.922049541 0.925370355 0.939009732 0.971427062 1.376321530 1.587798237</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55262805" y3="-4.57973077" z3="7.45276137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.14927231" y3="-3.86670499" z3="6.71464086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42628879" y3="-5.08745666" z3="7.00375884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76217573" y3="-5.32573044" z3="7.64046318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93504845" y3="-3.85146492" z3="8.7387449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.39926037" y3="-4.55853976" z3="9.45442608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.6959832" y3="-3.07990831" z3="8.51481691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7468588" y3="-3.18287674" z3="9.42972877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99243682" y3="-3.94246726" z3="9.69864065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09318166" y3="-2.67924704" z3="10.35349456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9125833" y3="-2.51760102" z3="8.03194663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2312176" y3="-1.64098565" z3="6.38155259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.46359355" y3="-2.48374091" z3="5.69237097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.70728048" y3="-1.9447542" z3="6.89376622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05925569" y3="-0.3834524" z3="5.56233022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27019391" y3="0.43878828" z3="6.26807415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85088029" y3="-0.10054299" z3="4.99508099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22699471" y3="-0.53641889" z3="4.5907289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03882373" y3="-1.39390858" z3="3.91289623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13983252" y3="-0.79283618" z3="5.16303391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.49727329" y3="0.71367771" z3="3.75352309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.67724919" y3="1.56796915" z3="4.43256406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.58675175" y3="0.96926674" z3="3.17815638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.67746277" y3="0.56444155" z3="2.79556982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.5102809" y3="-0.26727582" z3="2.08648008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.84561052" y3="1.48286044" z3="2.20414253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.60924001" y3="0.34416293" z3="3.34781688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43137735" y3="-3.63894798" z3="8.19513248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.33903048" y3="-1.41194958" z3="7.38073456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-1.9978903" y3="-0.55558785" z3="7.19933197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15773929" y3="-2.21166887" z3="8.61360824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.92777358" y3="0.97328759" z3="11.24395801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.28575188" y3="1.31740893" z3="12.07727526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46379473" y3="0.06982299" z3="11.58980528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.68358195" y3="1.75866572" z3="11.05717798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.1045212" y3="0.67465977" z3="9.99336293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77534668" y3="0.3535467" z3="9.17947978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58320877" y3="1.58453731" z3="9.64762077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.06122953" y3="-0.41487015" z3="10.20376249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54127769" y3="-1.39064581" z3="10.38720486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.46271927" y3="-0.17428309" z3="11.11064356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04556069" y3="-0.52680681" z3="9.06700125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.50660233" y3="0.47841839" z3="8.61855846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47099862" y3="-1.52172311" z3="9.03620524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5526,-4.5797,7.4528;-4.1493,-3.8667,6.7146;-5.4263,-5.0875,7.0038;-3.7622,-5.3257,7.6405;-4.935,-3.8515,8.7387;-5.3993,-4.5585,9.4544;-5.696,-3.0799,8.5148;-3.7469,-3.1829,9.4297;-2.9924,-3.9425,9.6986;-4.0932,-2.6792,10.3535;-1.9126,-2.5176,8.0319;-.2312,-1.641,6.3816;-.4636,-2.4837,5.6924;.7073,-1.9448,6.8938;.0593,-.3835,5.5623;.2702,.4388,6.2681;-.8509,-.1005,4.9951;1.227,-.5364,4.5907;1.0388,-1.3939,3.9129;2.1398,-.7928,5.163;1.4973,.7137,3.7535;1.6772,1.568,4.4326;.5868,.9693,3.1782;2.6775,.5644,2.7956;2.5103,-.2673,2.0865;2.8456,1.4829,2.2041;3.6092,.3442,3.3478;-1.4314,-3.6389,8.1951;-1.339,-1.4119,7.3807;-1.9979,-.5556,7.1993;-3.1577,-2.2117,8.6136;-2.9278,.9733,11.244;-2.2858,1.3174,12.0773;-3.4638,.0698,11.5898;-3.6836,1.7587,11.0572;-2.1045,.6747,9.9934;-2.7753,.3535,9.1795;-1.5832,1.5845,9.6476;-1.0612,-.4149,10.2038;-1.5413,-1.3906,10.3872;-.4627,-.1743,11.1106;-.0456,-.5268,9.067;.5066,.4784,8.6186;.471,-1.5217,9.0362;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603059314961</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">0.004163161142 0.000529706105 0.023319927974 0.008703611182</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="126">-0.010854833 -0.000135674 0.000106929 0.000153359 0.000209454 0.000316162 0.000319247 0.000663232 0.000941630 0.001323817 0.001570517 0.001834165 0.002590812 0.003039033 0.003115154 0.004006585 0.004301499 0.005679735 0.005916796 0.007920263 0.009249550 0.010431068 0.012909529 0.014249041 0.020586659 0.020717724 0.025768828 0.026662787 0.028599144 0.029353919 0.030218498 0.033831106 0.034475714 0.037495010 0.038691529 0.040394794 0.042996554 0.044796221 0.046979706 0.049386496 0.050818528 0.052231292 0.058611596 0.059037511 0.060679408 0.064972077 0.066518964 0.068115190 0.071009907 0.074785773 0.076778916 0.078024627 0.079058303 0.080395283 0.082299425 0.084630999 0.085000624 0.098569168 0.101314173 0.105317498 0.111106082 0.112101116 0.113408483 0.115536465 0.118830913 0.124182401 0.130421175 0.134375246 0.143601724 0.145295015 0.147501645 0.155175848 0.156278717 0.164584144 0.169460467 0.179138348 0.187272460 0.189223895 0.194215753 0.204001597 0.211128613 0.212884810 0.233792608 0.236897609 0.261956284 0.273152038 0.310454578 0.344025736 0.357046720 0.420764520 0.426346033 0.493557990 0.535284703 0.550151689 0.585792869 0.598218241 0.613988888 0.643650595 0.745293638 0.752388816 0.758471706 0.758694188 0.767606366 0.772386979 0.783962300 0.786694994 0.789680057 0.792351399 0.795093123 0.807359685 0.824139866 0.825694182 0.829804591 0.838860465 0.858121150 0.875822888 0.876672323 0.884635877 0.893852454 0.907501409 0.922049593 0.925370334 0.939011384 0.971421107 1.378257629 1.587908311</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54842811" y3="-4.57174176" z3="7.45761238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.15438602" y3="-3.85157117" z3="6.72120762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41889067" y3="-5.08587106" z3="7.00950547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74996576" y3="-5.3107445" z3="7.63957197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93289036" y3="-3.85204877" z3="8.74789085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38978138" y3="-4.56572129" z3="9.46196805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70036169" y3="-3.08529436" z3="8.52926525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74672511" y3="-3.17808604" z3="9.43783413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98982387" y3="-3.93509846" z3="9.70738627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09493649" y3="-2.67541908" z3="10.36156872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.91658815" y3="-2.51468607" z3="8.03209009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.24144157" y3="-1.64443509" z3="6.37004876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.46485782" y3="-2.48720263" z3="5.67827812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.69329604" y3="-1.94688237" z3="6.88973476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05437339" y3="-0.38625695" z3="5.55332625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26170632" y3="0.4357463" z3="6.2607751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85264638" y3="-0.10260433" z3="4.98147556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22707723" y3="-0.53780931" z3="4.58711105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.04181115" y3="-1.39394832" z3="3.90680288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13724752" y3="-0.79557106" z3="5.16310392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.50157969" y3="0.71376693" z3="3.7532289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.68169175" y3="1.56628209" z3="4.43449354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.59270436" y3="0.97229158" z3="3.17656553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.68331146" y3="0.56523926" z3="2.79694943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.51598901" y3="-0.26393345" z3="2.08490453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.8539113" y3="1.48521217" z3="2.20858465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.61391521" y3="0.34182032" z3="3.34993317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.42759931" y3="-3.63159647" z3="8.21081704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.35860409" y3="-1.41857347" z3="7.35741464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.01560909" y3="-0.56091475" z3="7.17884885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1606272" y3="-2.20636295" z3="8.62109817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.9363866" y3="0.96260701" z3="11.23949854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.30776025" y3="1.30177223" z3="12.08526801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47413611" y3="0.05387827" z3="11.5688503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.69242505" y3="1.74667343" z3="11.04879023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09501682" y3="0.67890484" z3="9.99725907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75378167" y3="0.3670004" z3="9.1698253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.56868952" y3="1.59286507" z3="9.66961178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05657719" y3="-0.41504295" z3="10.20851019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54062804" y3="-1.39076469" z3="10.37904678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.46413677" y3="-0.18494442" z3="11.12182429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.03479828" y3="-0.52191192" z3="9.07923971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51508786" y3="0.48096553" z3="8.62770236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46643525" y3="-1.52060034" z3="9.02755068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5484,-4.5717,7.4576;-4.1544,-3.8516,6.7212;-5.4189,-5.0859,7.0095;-3.75,-5.3107,7.6396;-4.9329,-3.852,8.7479;-5.3898,-4.5657,9.462;-5.7004,-3.0853,8.5293;-3.7467,-3.1781,9.4378;-2.9898,-3.9351,9.7074;-4.0949,-2.6754,10.3616;-1.9166,-2.5147,8.0321;-.2414,-1.6444,6.37;-.4649,-2.4872,5.6783;.6933,-1.9469,6.8897;.0544,-.3863,5.5533;.2617,.4357,6.2608;-.8526,-.1026,4.9815;1.2271,-.5378,4.5871;1.0418,-1.3939,3.9068;2.1372,-.7956,5.1631;1.5016,.7138,3.7532;1.6817,1.5663,4.4345;.5927,.9723,3.1766;2.6833,.5652,2.7969;2.516,-.2639,2.0849;2.8539,1.4852,2.2086;3.6139,.3418,3.3499;-1.4276,-3.6316,8.2108;-1.3586,-1.4186,7.3574;-2.0156,-.5609,7.1788;-3.1606,-2.2064,8.6211;-2.9364,.9626,11.2395;-2.3078,1.3018,12.0853;-3.4741,.0539,11.5689;-3.6924,1.7467,11.0488;-2.095,.6789,9.9973;-2.7538,.367,9.1698;-1.5687,1.5929,9.6696;-1.0566,-.415,10.2085;-1.5406,-1.3908,10.379;-.4641,-.1849,11.1218;-.0348,-.5219,9.0792;.5151,.481,8.6277;.4664,-1.5206,9.0276;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603027409764</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">0.001376399562 0.000197458029 0.031503763681 0.008706965098</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="126">-0.010492400 0.000059252 0.000107629 0.000182105 0.000246593 0.000310937 0.000333022 0.000675142 0.000950282 0.001331034 0.001570354 0.001833989 0.002583169 0.003041744 0.003143578 0.003984202 0.004303786 0.005672277 0.005959719 0.007931613 0.009250968 0.010431706 0.012911218 0.014252520 0.020584392 0.020716470 0.025768899 0.026662683 0.028597729 0.029349608 0.030214937 0.033829370 0.034481105 0.037497205 0.038691479 0.040396575 0.042997113 0.044794810 0.046980070 0.049388451 0.050818542 0.052231663 0.058611762 0.059036794 0.060678940 0.064969665 0.066525128 0.068115275 0.071017591 0.074785787 0.076778851 0.078024694 0.079058527 0.080394304 0.082298916 0.084629898 0.085011915 0.098569395 0.101321065 0.105317316 0.111106021 0.112101213 0.113410864 0.115537446 0.118840198 0.124181678 0.130422898 0.134376000 0.143603385 0.145294997 0.147509560 0.155175639 0.156278480 0.164583938 0.169460587 0.179138848 0.187275942 0.189230170 0.194224306 0.204012841 0.211126196 0.212885519 0.233836822 0.236897750 0.261969979 0.273159789 0.310454185 0.344026260 0.357064822 0.420765511 0.426348920 0.493579629 0.535283031 0.550156031 0.585792996 0.598223607 0.613989567 0.643659148 0.745298414 0.752386912 0.758472769 0.758694197 0.767607033 0.772385609 0.783961622 0.786697638 0.789680715 0.792352109 0.795093246 0.807359920 0.824140000 0.825697920 0.829804247 0.838860957 0.858122574 0.875881007 0.876672958 0.884638742 0.893881879 0.907541396 0.922049452 0.925374772 0.939015769 0.971746160 1.378263925 1.587970276</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54256294" y3="-4.56633779" z3="7.4659665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.16037503" y3="-3.8408468" z3="6.72842983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40972609" y3="-5.08947845" z3="7.0217861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73470865" y3="-5.29636631" z3="7.64297042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92802384" y3="-3.8521979" z3="8.75900213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.37675658" y3="-4.57056255" z3="9.47353235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70216366" y3="-3.0909603" z3="8.54445231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a8" x3="-3.74398396" y3="-3.17097155" z3="9.44561678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98389417" y3="-3.9240883" z3="9.71730965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09330325" y3="-2.66642237" z3="10.36789526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.91988134" y3="-2.50911455" z3="8.03167569">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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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">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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.52351743" y3="-0.26312608" z3="2.08738322">
                           <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>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.02772539" y3="-0.56097507" z3="7.16718644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16226294" y3="-2.20006846" z3="8.62508485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.94537963" y3="0.9486428" z3="11.23267287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.32749395" y3="1.27026846" z3="12.09331753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49131886" y3="0.03605583" z3="11.53808417">
                           <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="a37" x3="-2.73666339" y3="0.38569305" z3="9.15652188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55580186" y3="1.60113166" z3="9.69038085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.0554126" y3="-0.41687326" z3="10.20576991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54493129" y3="-1.3903712" z3="10.37144361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.46289315" y3="-0.19385249" z3="11.12036204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.03351064" y3="-0.5250064" z3="9.0774911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.52009119" y3="0.47542404" z3="8.62701766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.4585178" y3="-1.52796667" z3="9.01724037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5426,-4.5663,7.466;-4.1604,-3.8408,6.7284;-5.4097,-5.0895,7.0218;-3.7347,-5.2964,7.643;-4.928,-3.8522,8.759;-5.3768,-4.5706,9.4735;-5.7022,-3.091,8.5445;-3.744,-3.171,9.4456;-2.9839,-3.9241,9.7173;-4.0933,-2.6664,10.3679;-1.9199,-2.5091,8.0317;-.2515,-1.6438,6.3608;-.4757,-2.4841,5.6664;.681,-1.9504,6.8817;.0496,-.3847,5.5476;.2573,.4358,6.2567;-.8551,-.0976,4.9738;1.2247,-.5379,4.5846;1.039,-1.3924,3.9024;2.1322,-.7993,5.1631;1.5055,.7142,3.7538;1.6854,1.5651,4.4371;.5995,.9761,3.1741;2.6906,.5641,2.8018;2.5235,-.2631,2.0874;2.8663,1.4847,2.2161;3.6183,.3366,3.358;-1.4254,-3.6224,8.2179;-1.37,-1.4182,7.3458;-2.0277,-.561,7.1672;-3.1623,-2.2001,8.6251;-2.9454,.9486,11.2327;-2.3275,1.2703,12.0933;-3.4913,.0361,11.5381;-3.6955,1.7389,11.0448;-2.088,.6832,9.9974;-2.7367,.3857,9.1565;-1.5558,1.6011,9.6904;-1.0554,-.4169,10.2058;-1.5449,-1.3904,10.3714;-.4629,-.1939,11.1204;-.0335,-.525,9.0775;.5201,.4754,8.627;.4585,-1.528,9.0172;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603054881260</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">0.000711527595 0.000161406663 0.033569835410 0.008708512124</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="126">-0.010646769 0.000104652 0.000109010 0.000184748 0.000266362 0.000317217 0.000448214 0.000684132 0.000949988 0.001331570 0.001570525 0.001838938 0.002583711 0.003042115 0.003144532 0.003976049 0.004304195 0.005675742 0.005965197 0.007929974 0.009250966 0.010434961 0.012911926 0.014252367 0.020584616 0.020716588 0.025769198 0.026662690 0.028597817 0.029351630 0.030216064 0.033833603 0.034481080 0.037497175 0.038691468 0.040398546 0.042997090 0.044794145 0.046979866 0.049387203 0.050818513 0.052231083 0.058611733 0.059036685 0.060678328 0.064970977 0.066523264 0.068115606 0.071017637 0.074785842 0.076778758 0.078025523 0.079058669 0.080394957 0.082298594 0.084629738 0.085011120 0.098569387 0.101320648 0.105318264 0.111105837 0.112101194 0.113410470 0.115537280 0.118839017 0.124181613 0.130422876 0.134375941 0.143605931 0.145295241 0.147508467 0.155175619 0.156279193 0.164583809 0.169460580 0.179138710 0.187279638 0.189231734 0.194223335 0.204014062 0.211131732 0.212885208 0.233829859 0.236897065 0.261976073 0.273161317 0.310454641 0.344026029 0.357064210 0.420765665 0.426348880 0.493578253 0.535285878 0.550156061 0.585793049 0.598223393 0.614005631 0.643661303 0.745298621 0.752386557 0.758473010 0.758694402 0.767607039 0.772391740 0.783962364 0.786698144 0.789680983 0.792352431 0.795093577 0.807361726 0.824140595 0.825697783 0.829804473 0.838864676 0.858122542 0.875884024 0.876675566 0.884638702 0.893881572 0.907541140 0.922049936 0.925374990 0.939015627 0.971746880 1.378264904 1.587969815</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53780577" y3="-4.56578348" z3="7.47788169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.16498072" y3="-3.83860137" z3="6.73737222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40161587" y3="-5.09806432" z3="7.03806769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72222031" y3="-5.2872104" z3="7.65396031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92487369" y3="-3.85168998" z3="8.77038982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36685421" y3="-4.57136927" z3="9.48764224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70458296" y3="-3.09613042" z3="8.55622314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74309141" y3="-3.16171106" z3="9.45216378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98024198" y3="-3.91035815" z3="9.72836096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09333591" y3="-2.65205184" z3="10.37125277">
                           <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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.04526924" y3="-0.38320096" z3="5.54164205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25436707" y3="0.43482766" z3="6.25309238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85733168" y3="-0.09193696" z3="4.96660813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22204164" y3="-0.538346" z3="4.58110905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03449144" y3="-1.38943196" z3="3.89506112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12658942" y3="-0.8061286" z3="5.16140454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.5116765" y3="0.71574546" z3="3.75614325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.69208533" y3="1.56320578" z3="4.44363041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.60939788" y3="0.98371573" z3="3.17334295">
                           <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="2.53331535" y3="-0.25950696" z3="2.09066013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.88315797" y3="1.48639703" z3="2.22789921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.62453636" y3="0.33046352" z3="3.36900534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.42535173" y3="-3.61441248" z3="8.22383136">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37559817" y3="-1.4142202" z3="7.34068716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03625255" y3="-0.55991976" z3="7.15886492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16511005" y3="-2.1942655" z3="8.62472194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.95178904" y3="0.93274135" z3="11.2285367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.34112051" y3="1.23669863" z3="12.10054248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50310511" y3="0.01639166" z3="11.51188194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.69760731" y3="1.72894841" z3="11.04795648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08394662" y3="0.68598955" z3="9.99699212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72577446" y3="0.40317944" z3="9.14619368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.54826922" y3="1.60779655" z3="9.70853989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05515085" y3="-0.4188023" z3="10.19713555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54808081" y3="-1.39081411" z3="10.36145919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45867048" y3="-0.20159727" z3="11.11057639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.03823373" y3="-0.5271698" z3="9.06405271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5159266" y3="0.47429132" z3="8.61472981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45452738" y3="-1.52884497" z3="9.00454492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5378,-4.5658,7.4779;-4.165,-3.8386,6.7374;-5.4016,-5.0981,7.0381;-3.7222,-5.2872,7.654;-4.9249,-3.8517,8.7704;-5.3669,-4.5714,9.4876;-5.7046,-3.0961,8.5562;-3.7431,-3.1617,9.4522;-2.9802,-3.9104,9.7284;-4.0933,-2.6521,10.3713;-1.9232,-2.5036,8.032;-.2611,-1.6432,6.3517;-.4914,-2.4801,5.6552;.6704,-1.9567,6.8702;.0453,-.3832,5.5416;.2544,.4348,6.2531;-.8573,-.0919,4.9666;1.222,-.5383,4.5811;1.0345,-1.3894,3.8951;2.1266,-.8061,5.1614;1.5117,.7157,3.7561;1.6921,1.5632,4.4436;.6094,.9837,3.1733;2.7005,.5642,2.8092;2.5333,-.2595,2.0907;2.8832,1.4864,2.2279;3.6245,.3305,3.369;-1.4254,-3.6144,8.2238;-1.3756,-1.4142,7.3407;-2.0363,-.5599,7.1589;-3.1651,-2.1943,8.6247;-2.9518,.9327,11.2285;-2.3411,1.2367,12.1005;-3.5031,.0164,11.5119;-3.6976,1.7289,11.048;-2.0839,.686,9.997;-2.7258,.4032,9.1462;-1.5483,1.6078,9.7085;-1.0552,-.4188,10.1971;-1.5481,-1.3908,10.3615;-.4587,-.2016,11.1106;-.0382,-.5272,9.0641;.5159,.4743,8.6147;.4545,-1.5288,9.0045;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603072439702</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">0.001365963545 0.000201875989 0.028203405468 0.008701141809</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="126">-0.010636822 0.000068788 0.000107678 0.000185387 0.000266735 0.000318508 0.000479057 0.000693117 0.000955492 0.001334620 0.001570931 0.001839642 0.002597019 0.003042354 0.003149635 0.004012812 0.004310304 0.005679400 0.005966547 0.007929608 0.009250966 0.010435035 0.012911913 0.014252227 0.020584630 0.020717113 0.025769149 0.026662698 0.028598824 0.029351146 0.030215925 0.033831720 0.034482892 0.037497123 0.038691478 0.040400480 0.042997090 0.044796645 0.046979929 0.049387777 0.050818434 0.052230835 0.058611755 0.059036760 0.060677691 0.064970793 0.066521183 0.068115509 0.071017227 0.074785811 0.076778737 0.078023063 0.079058412 0.080394793 0.082300050 0.084629865 0.085009950 0.098570042 0.101320212 0.105318133 0.111106116 0.112101208 0.113409422 0.115537205 0.118838563 0.124181641 0.130422860 0.134375791 0.143603876 0.145295836 0.147507961 0.155175506 0.156281848 0.164583638 0.169460574 0.179138746 0.187277067 0.189231909 0.194224294 0.204017442 0.211128493 0.212886011 0.233826532 0.236896438 0.261964725 0.273159593 0.310457012 0.344025830 0.357072030 0.420765545 0.426348558 0.493577894 0.535285692 0.550156010 0.585793025 0.598223568 0.614005473 0.643662397 0.745312740 0.752394610 0.758473973 0.758694450 0.767607507 0.772395329 0.783962203 0.786698105 0.789680905 0.792352103 0.795093819 0.807362457 0.824140508 0.825698222 0.829805068 0.838864016 0.858122614 0.875884458 0.876675030 0.884638706 0.893881945 0.907542662 0.922050921 0.925374961 0.939015755 0.971751666 1.378305196 1.587968467</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53708146" y3="-4.57741202" z3="7.494882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17000526" y3="-3.85649579" z3="6.74562053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39957636" y3="-5.11856588" z3="7.06327047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71733371" y3="-5.29251838" z3="7.67631694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92381311" y3="-3.85157662" z3="8.7808419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3612806" y3="-4.56562346" z3="9.50634851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7069836" y3="-3.10135868" z3="8.56080346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74368036" y3="-3.15005649" z3="9.45373841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97715789" y3="-3.89301792" z3="9.73522744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09436487" y3="-2.63354146" z3="10.36880757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93030845" y3="-2.4965747" z3="8.02394205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26830983" y3="-1.63840945" z3="6.34407728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.50717698" y3="-2.47073619" z3="5.64469182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66224775" y3="-1.96115494" z3="6.85851086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.04490059" y3="-0.37731773" z3="5.53838228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25855918" y3="0.4368576" z3="6.25273107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85589075" y3="-0.07904556" z3="4.96401815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22127791" y3="-0.53641712" z3="4.57813122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02921284" y3="-1.38404678" z3="3.88904267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12355389" y3="-0.81179329" z3="5.15842889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.51975116" y3="0.71864057" z3="3.75791073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.7020664" y3="1.56306151" z3="4.44859387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.62082591" y3="0.99290049" z3="3.17285395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.71120497" y3="0.56374845" z3="2.81478423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.54268915" y3="-0.25723628" z3="2.09358574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.90053683" y3="1.48658793" z3="2.23667093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.63197725" y3="0.324055" z3="3.37745842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43543961" y3="-3.60875151" z3="8.21065427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37799108" y3="-1.40621739" z3="7.33822962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03747698" y3="-0.55052971" z3="7.15699378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17123389" y3="-2.18674386" z3="8.61715352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.95589584" y3="0.91847864" z3="11.22713809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.34864754" y3="1.20849522" z3="12.10598401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51101653" y3="0.00018575" z3="11.49509352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.69860234" y3="1.71926321" z3="11.05393438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08300954" y3="0.68540179" z3="9.99672871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72169688" y3="0.41261287" z3="9.14062449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.54649182" y3="1.61007881" z3="9.72033044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05498705" y3="-0.42147425" z3="10.18895902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54862574" y3="-1.39314728" z3="10.35326985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.4544003" y3="-0.20750239" z3="11.10053206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04258545" y3="-0.52799745" z3="9.05129191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.51173792" y3="0.4746686" z3="8.60415993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45216019" y3="-1.53038642" z3="8.99162396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5371,-4.5774,7.4949;-4.17,-3.8565,6.7456;-5.3996,-5.1186,7.0633;-3.7173,-5.2925,7.6763;-4.9238,-3.8516,8.7808;-5.3613,-4.5656,9.5063;-5.707,-3.1014,8.5608;-3.7437,-3.1501,9.4537;-2.9772,-3.893,9.7352;-4.0944,-2.6335,10.3688;-1.9303,-2.4966,8.0239;-.2683,-1.6384,6.3441;-.5072,-2.4707,5.6447;.6622,-1.9612,6.8585;.0449,-.3773,5.5384;.2586,.4369,6.2527;-.8559,-.079,4.964;1.2213,-.5364,4.5781;1.0292,-1.384,3.889;2.1236,-.8118,5.1584;1.5198,.7186,3.7579;1.7021,1.5631,4.4486;.6208,.9929,3.1729;2.7112,.5637,2.8148;2.5427,-.2572,2.0936;2.9005,1.4866,2.2367;3.632,.3241,3.3775;-1.4354,-3.6088,8.2107;-1.378,-1.4062,7.3382;-2.0375,-.5505,7.157;-3.1712,-2.1867,8.6172;-2.9559,.9185,11.2271;-2.3486,1.2085,12.106;-3.511,.0002,11.4951;-3.6986,1.7193,11.0539;-2.083,.6854,9.9967;-2.7217,.4126,9.1406;-1.5465,1.6101,9.7203;-1.055,-.4215,10.189;-1.5486,-1.3931,10.3533;-.4544,-.2075,11.1005;-.0426,-.528,9.0513;.5117,.4747,8.6042;.4522,-1.5304,8.9916;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603081125066</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">0.001773711218 0.000224762777 0.026940179046 0.008699880246</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="126">-0.010712936 0.000001305 0.000107693 0.000188846 0.000294432 0.000318365 0.000477725 0.000703933 0.000981490 0.001345059 0.001572008 0.001846856 0.002595680 0.003042378 0.003151711 0.004031871 0.004343640 0.005678909 0.005990078 0.007932741 0.009254403 0.010435738 0.012911843 0.014252201 0.020584334 0.020717874 0.025769144 0.026662705 0.028598188 0.029350755 0.030215715 0.033831100 0.034484758 0.037497541 0.038691453 0.040402708 0.042997128 0.044797588 0.046980085 0.049388189 0.050818294 0.052231574 0.058611407 0.059036671 0.060677013 0.064970101 0.066523336 0.068115453 0.071020927 0.074785675 0.076778552 0.078021737 0.079058257 0.080394969 0.082299938 0.084629700 0.085012378 0.098569788 0.101325351 0.105318043 0.111106464 0.112101150 0.113409122 0.115539960 0.118841666 0.124181594 0.130423863 0.134375941 0.143603550 0.145297712 0.147510530 0.155176382 0.156283263 0.164583597 0.169460605 0.179139083 0.187276638 0.189240551 0.194236004 0.204022267 0.211143393 0.212887379 0.233827023 0.236894301 0.261958030 0.273158559 0.310456047 0.344025042 0.357074949 0.420766113 0.426349631 0.493583034 0.535291287 0.550156013 0.585793372 0.598226746 0.614006503 0.643662332 0.745317319 0.752403659 0.758473959 0.758694461 0.767607439 0.772399657 0.783963612 0.786698154 0.789681883 0.792351774 0.795095986 0.807362329 0.824140753 0.825698287 0.829805318 0.838865225 0.858123297 0.875884920 0.876676367 0.884639156 0.893889213 0.907549298 0.922050833 0.925377088 0.939015888 0.971865978 1.378317150 1.587990457</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54746571" y3="-4.58657122" z3="7.51301016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17576334" y3="-3.87528204" z3="6.75719386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41483218" y3="-5.12367302" z3="7.08751741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73464577" y3="-5.30766933" z3="7.69835991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92569827" y3="-3.84726041" z3="8.79395634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36241909" y3="-4.55283109" z3="9.52818666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70698389" y3="-3.09639657" z3="8.57049621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74056327" y3="-3.14344976" z3="9.45482022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97293443" y3="-3.88535226" z3="9.73531128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08492927" y3="-2.62185375" z3="10.36943688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92994067" y3="-2.49400099" z3="8.01914275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27087288" y3="-1.63645109" z3="6.33501154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51164862" y3="-2.46643895" z3="5.6331488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65832244" y3="-1.9635492" z3="6.84923526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.04677617" y3="-0.37452086" z3="5.53239006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26168948" y3="0.43756575" z3="6.24869679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85238098" y3="-0.07250806" z3="4.95754125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22403779" y3="-0.53479435" z3="4.57331632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02953389" y3="-1.37869411" z3="3.88028907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12413396" y3="-0.81650389" z3="5.15395553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.52967842" y3="0.72239349" z3="3.75899236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.71446146" y3="1.56302666" z3="4.45366873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.63319179" y3="1.00324207" z3="3.1733484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.72229672" y3="0.56610715" z3="2.81760645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55149339" y3="-0.25093972" z3="2.0924078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.91713088" y3="1.49062118" z3="2.24398447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64076466" y3="0.31968046" z3="3.38114317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43146588" y3="-3.60456839" z3="8.21226174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.3803439" y3="-1.40304894" z3="7.32932986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.0410394" y3="-0.5488935" z3="7.1471463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17301085" y3="-2.18580594" z3="8.60848025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.963626" y3="0.90157382" z3="11.22699197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.36042797" y3="1.18155504" z3="12.11182274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51925881" y3="-0.02018639" z3="11.48151033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.70614164" y3="1.70382236" z3="11.06031839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08527648" y3="0.68359493" z3="9.99741893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71977361" y3="0.41787017" z3="9.13585463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55022798" y3="1.61260595" z3="9.73250139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05500573" y3="-0.42227523" z3="10.18218053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54609017" y3="-1.39604225" z3="10.34215829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45369738" y3="-0.21203242" z3="11.09428415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04426033" y3="-0.52045307" z3="9.04222071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.503165" y3="0.48654672" z3="8.59618806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45568661" y3="-1.51877152" z3="8.97953699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5475,-4.5866,7.513;-4.1758,-3.8753,6.7572;-5.4148,-5.1237,7.0875;-3.7346,-5.3077,7.6984;-4.9257,-3.8473,8.794;-5.3624,-4.5528,9.5282;-5.707,-3.0964,8.5705;-3.7406,-3.1434,9.4548;-2.9729,-3.8854,9.7353;-4.0849,-2.6219,10.3694;-1.9299,-2.494,8.0191;-.2709,-1.6365,6.335;-.5116,-2.4664,5.6331;.6583,-1.9635,6.8492;.0468,-.3745,5.5324;.2617,.4376,6.2487;-.8524,-.0725,4.9575;1.224,-.5348,4.5733;1.0295,-1.3787,3.8803;2.1241,-.8165,5.154;1.5297,.7224,3.759;1.7145,1.563,4.4537;.6332,1.0032,3.1733;2.7223,.5661,2.8176;2.5515,-.2509,2.0924;2.9171,1.4906,2.244;3.6408,.3197,3.3811;-1.4315,-3.6046,8.2123;-1.3803,-1.403,7.3293;-2.041,-.5489,7.1471;-3.173,-2.1858,8.6085;-2.9636,.9016,11.227;-2.3604,1.1816,12.1118;-3.5193,-.0202,11.4815;-3.7061,1.7038,11.0603;-2.0853,.6836,9.9974;-2.7198,.4179,9.1359;-1.5502,1.6126,9.7325;-1.055,-.4223,10.1822;-1.5461,-1.396,10.3422;-.4537,-.212,11.0943;-.0443,-.5205,9.0422;.5032,.4865,8.5962;.4557,-1.5188,8.9795;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603083213755</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">0.001859220621 0.000261953874 0.031747764059 0.008713456372</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="126">-0.010715843 -0.000073914 0.000108120 0.000189267 0.000292923 0.000321059 0.000474549 0.000714216 0.001032203 0.001349013 0.001571750 0.001872647 0.002596187 0.003042903 0.003151648 0.004055574 0.004481216 0.005689008 0.006015655 0.007933184 0.009263608 0.010435463 0.012911852 0.014252326 0.020584899 0.020717710 0.025770207 0.026662778 0.028598682 0.029354324 0.030216828 0.033834480 0.034484666 0.037497493 0.038691689 0.040407323 0.042997159 0.044802453 0.046980123 0.049387942 0.050818205 0.052231166 0.058611737 0.059037135 0.060676615 0.064971837 0.066525695 0.068115913 0.071020169 0.074785645 0.076778177 0.078020602 0.079058356 0.080396321 0.082300478 0.084629662 0.085011780 0.098569972 0.101325391 0.105319317 0.111107714 0.112101092 0.113409102 0.115542215 0.118844182 0.124182489 0.130428083 0.134376458 0.143603541 0.145297982 0.147512459 0.155176399 0.156286615 0.164583392 0.169460686 0.179141054 0.187278191 0.189262085 0.194240961 0.204034092 0.211161180 0.212896577 0.233833180 0.236905020 0.261959557 0.273160659 0.310456417 0.344025639 0.357096493 0.420776314 0.426360205 0.493583107 0.535297840 0.550157490 0.585796821 0.598235894 0.614013563 0.643676595 0.745335674 0.752406061 0.758473973 0.758697314 0.767607620 0.772423547 0.783963723 0.786704125 0.789685860 0.792362242 0.795102264 0.807362587 0.824148025 0.825698525 0.829808016 0.838865022 0.858126142 0.875889881 0.876677425 0.884640049 0.893910135 0.907558587 0.922052614 0.925380280 0.939017957 0.972129066 1.378316885 1.588065226</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55510243" y3="-4.59126658" z3="7.53161539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.1946636" y3="-3.88301759" z3="6.7661677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42437738" y3="-5.13751875" z3="7.11926518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73458488" y3="-5.30607313" z3="7.7151986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92527018" y3="-3.84368925" z3="8.81016987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35497198" y3="-4.54521342" z3="9.55287644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71015478" y3="-3.09570513" z3="8.58776395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73617546" y3="-3.13338956" z3="9.45719875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96549978" y3="-3.87270465" z3="9.73671811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07442509" y3="-2.60645834" z3="10.37115106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93595085" y3="-2.48970367" z3="8.0057603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27315639" y3="-1.63272087" z3="6.32723645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51670366" y3="-2.46073991" z3="5.62427288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65490286" y3="-1.9639605" z3="6.84073774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.04886696" y3="-0.37061634" z3="5.52661672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26468284" y3="0.44013666" z3="6.24409109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84847134" y3="-0.06568615" z3="4.95044407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22757454" y3="-0.53283474" z3="4.56949811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0317283" y3="-1.37437103" z3="3.87408741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12539823" y3="-0.81909757" z3="5.1513507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.53957989" y3="0.72516299" z3="3.75899272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.72543169" y3="1.56333814" z3="4.45622723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64561566" y3="1.01056581" z3="3.17180431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73414837" y3="0.56726056" z3="2.82026399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56248135" y3="-0.24702479" z3="2.09228064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93376059" y3="1.49264678" z3="2.24983504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65023832" y3="0.31602932" z3="3.3854422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44349885" y3="-3.60327827" z3="8.18772638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38125421" y3="-1.3985586" z3="7.32304087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03931767" y3="-0.54149136" z3="7.1429516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17571851" y3="-2.17977633" z3="8.60134803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.97218373" y3="0.88483632" z3="11.22508952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.3727812" y3="1.16021049" z3="12.11330288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52546782" y3="-0.03987956" z3="11.47118995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.71693171" y3="1.68566926" z3="11.06186899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.0896272" y3="0.67797035" z3="9.99718212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72101973" y3="0.41661823" z3="9.13252948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55709866" y3="1.61004795" z3="9.73998421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05629785" y3="-0.42594992" z3="10.17721545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.54460145" y3="-1.40127143" z3="10.33488875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45436585" y3="-0.21717499" z3="11.0890091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04696697" y3="-0.51812016" z3="9.03560907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49775946" y3="0.49186532" z3="8.59262512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45610828" y3="-1.51567819" z3="8.96974474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5551,-4.5913,7.5316;-4.1947,-3.883,6.7662;-5.4244,-5.1375,7.1193;-3.7346,-5.3061,7.7152;-4.9253,-3.8437,8.8102;-5.355,-4.5452,9.5529;-5.7102,-3.0957,8.5878;-3.7362,-3.1334,9.4572;-2.9655,-3.8727,9.7367;-4.0744,-2.6065,10.3712;-1.936,-2.4897,8.0058;-.2732,-1.6327,6.3272;-.5167,-2.4607,5.6243;.6549,-1.964,6.8407;.0489,-.3706,5.5266;.2647,.4401,6.2441;-.8485,-.0657,4.9504;1.2276,-.5328,4.5695;1.0317,-1.3744,3.8741;2.1254,-.8191,5.1514;1.5396,.7252,3.759;1.7254,1.5633,4.4562;.6456,1.0106,3.1718;2.7341,.5673,2.8203;2.5625,-.247,2.0923;2.9338,1.4926,2.2498;3.6502,.316,3.3854;-1.4435,-3.6033,8.1877;-1.3813,-1.3986,7.323;-2.0393,-.5415,7.143;-3.1757,-2.1798,8.6013;-2.9722,.8848,11.2251;-2.3728,1.1602,12.1133;-3.5255,-.0399,11.4712;-3.7169,1.6857,11.0619;-2.0896,.678,9.9972;-2.721,.4166,9.1325;-1.5571,1.61,9.74;-1.0563,-.4259,10.1772;-1.5446,-1.4013,10.3349;-.4544,-.2172,11.089;-.047,-.5181,9.0356;.4978,.4919,8.5926;.4561,-1.5157,8.9697;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603082971072</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">0.002583166181 0.000354144806 0.038301215119 0.008712817646</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="126">-0.010717045 -0.000216627 0.000135367 0.000189779 0.000294296 0.000341280 0.000479669 0.000732518 0.001030700 0.001348726 0.001572791 0.001886336 0.002613108 0.003045120 0.003153036 0.004072961 0.004636616 0.005718724 0.006044980 0.007933444 0.009278739 0.010435813 0.012911468 0.014252155 0.020584735 0.020717537 0.025772207 0.026663039 0.028598727 0.029364431 0.030220159 0.033841838 0.034490193 0.037497553 0.038692041 0.040408943 0.042997227 0.044803475 0.046980106 0.049387447 0.050818106 0.052230995 0.058611079 0.059037001 0.060675940 0.064977493 0.066530982 0.068115841 0.071020212 0.074786513 0.076780956 0.078020180 0.079058505 0.080398178 0.082301521 0.084630976 0.085011365 0.098570311 0.101325592 0.105321551 0.111107403 0.112101107 0.113409249 0.115544517 0.118847735 0.124183882 0.130429605 0.134376504 0.143603544 0.145299585 0.147520193 0.155178989 0.156288773 0.164583202 0.169460685 0.179141429 0.187292737 0.189304305 0.194243951 0.204068582 0.211190424 0.212931890 0.233842687 0.236923592 0.261986074 0.273176444 0.310458415 0.344032477 0.357128389 0.420807194 0.426383072 0.493584115 0.535297693 0.550159777 0.585801713 0.598263387 0.614014821 0.643692712 0.745344580 0.752408125 0.758474150 0.758698848 0.767607578 0.772423241 0.783963462 0.786705182 0.789693645 0.792390426 0.795102014 0.807363327 0.824154616 0.825698538 0.829808022 0.838865638 0.858128943 0.875905722 0.876678026 0.884641506 0.893918089 0.907598786 0.922053628 0.925386401 0.939017677 0.972558350 1.378321101 1.588235112</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55514966" y3="-4.59418668" z3="7.5463182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19362205" y3="-3.89284423" z3="6.77658009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42363226" y3="-5.14227492" z3="7.13722883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73630734" y3="-5.30788871" z3="7.73564079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92530507" y3="-3.83623497" z3="8.81867039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35315905" y3="-4.53181772" z3="9.56738484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71111955" y3="-3.09123446" z3="8.59077685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73676971" y3="-3.11878322" z3="9.45813684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96480343" y3="-3.85460866" z3="9.74323529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07437886" y3="-2.58376135" z3="10.36772052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93636377" y3="-2.48338124" z3="8.00462785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27532938" y3="-1.6303645" z3="6.32031023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.5225498" y3="-2.45575618" z3="5.61539408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65117792" y3="-1.96688756" z3="6.83322694">
                           <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="a16" x3="0.27056371" y3="0.44063206" z3="6.24172002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84429761" y3="-0.05800684" z3="4.94684782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22983669" y3="-0.53256819" z3="4.5650682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0310215" y3="-1.37213512" z3="3.86810722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12661976" y3="-0.82315923" z3="5.14632407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54635337" y3="0.72576289" z3="3.756959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73434526" y3="1.56218903" z3="4.45570096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.65373878" y3="1.01500002" z3="3.16967567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.74104481" y3="0.56545529" z3="2.81889219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56744208" y3="-0.24727158" z3="2.0896778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.94392639" y3="1.49097264" z3="2.24998505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65588582" y3="0.31057276" z3="3.38434801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44083183" y3="-3.59546631" z3="8.19787952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38220246" y3="-1.39286666" z3="7.31665665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04020295" y3="-0.53647386" z3="7.13494667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17886433" y3="-2.17262175" z3="8.59249076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.9828771" y3="0.86065499" z3="11.22655135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38940342" y3="1.12190928" z3="12.12462306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53841359" y3="-0.06932715" z3="11.45365908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.72625795" y3="1.66443295" z3="11.07055323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09203088" y3="0.67365056" z3="10.00035171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71757519" y3="0.42051996" z3="9.12809384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.56128249" y3="1.61170928" z3="9.75792159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05579266" y3="-0.42873884" z3="10.17253485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.5411496" y3="-1.40622653" z3="10.32663054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45260799" y3="-0.22327835" z3="11.08439224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.049104" y3="-0.51254566" z3="9.02779973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49080377" y3="0.50167332" z3="8.58808164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.4584539" y3="-1.50730819" z3="8.95826999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5551,-4.5942,7.5463;-4.1936,-3.8928,6.7766;-5.4236,-5.1423,7.1372;-3.7363,-5.3079,7.7356;-4.9253,-3.8362,8.8187;-5.3532,-4.5318,9.5674;-5.7111,-3.0912,8.5908;-3.7368,-3.1188,9.4581;-2.9648,-3.8546,9.7432;-4.0744,-2.5838,10.3677;-1.9364,-2.4834,8.0046;-.2753,-1.6304,6.3203;-.5225,-2.4558,5.6154;.6512,-1.9669,6.8332;.0518,-.3677,5.5224;.2706,.4406,6.2417;-.8443,-.058,4.9468;1.2298,-.5326,4.5651;1.031,-1.3721,3.8681;2.1266,-.8232,5.1463;1.5464,.7258,3.757;1.7343,1.5622,4.4557;.6537,1.015,3.1697;2.741,.5655,2.8189;2.5674,-.2473,2.0897;2.9439,1.491,2.25;3.6559,.3106,3.3843;-1.4408,-3.5955,8.1979;-1.3822,-1.3929,7.3167;-2.0402,-.5365,7.1349;-3.1789,-2.1726,8.5925;-2.9829,.8607,11.2266;-2.3894,1.1219,12.1246;-3.5384,-.0693,11.4537;-3.7263,1.6644,11.0706;-2.092,.6737,10.0004;-2.7176,.4205,9.1281;-1.5613,1.6117,9.7579;-1.0558,-.4287,10.1725;-1.5411,-1.4062,10.3266;-.4526,-.2233,11.0844;-.0491,-.5125,9.0278;.4908,.5017,8.5881;.4585,-1.5073,8.9583;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603081161595</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">0.002302763995 0.000363131347 0.029491359921 0.008709252428</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="126">-0.010723991 -0.000356335 0.000134084 0.000189720 0.000302433 0.000373679 0.000698829 0.000736043 0.001049237 0.001355429 0.001572525 0.001907021 0.002625678 0.003046993 0.003153367 0.004075203 0.004751534 0.005747348 0.006072798 0.007934174 0.009290523 0.010437680 0.012913734 0.014253610 0.020585695 0.020717703 0.025771816 0.026663539 0.028598733 0.029380364 0.030226734 0.033847520 0.034496947 0.037497587 0.038692124 0.040410532 0.042997299 0.044803822 0.046980041 0.049387215 0.050818205 0.052230476 0.058612196 0.059038778 0.060674938 0.064986807 0.066545984 0.068115965 0.071020131 0.074788300 0.076788630 0.078026138 0.079058449 0.080397849 0.082308470 0.084633023 0.085011614 0.098570864 0.101326409 0.105323744 0.111108065 0.112101125 0.113412059 0.115545784 0.118857521 0.124187671 0.130430610 0.134379334 0.143603982 0.145300442 0.147530733 0.155182375 0.156290304 0.164583097 0.169460614 0.179141461 0.187352188 0.189322454 0.194246206 0.204113792 0.211190219 0.212960952 0.233974152 0.236949939 0.262088613 0.273174999 0.310460188 0.344034265 0.357189771 0.420833794 0.426411977 0.493585208 0.535331970 0.550161451 0.585803136 0.598276197 0.614017325 0.643699254 0.745359559 0.752409976 0.758474432 0.758701204 0.767607757 0.772424470 0.783964058 0.786705752 0.789702388 0.792400096 0.795102650 0.807363746 0.824156296 0.825699087 0.829808114 0.838895744 0.858128969 0.875960038 0.876698018 0.884643474 0.893927547 0.907636058 0.922065754 0.925392218 0.939017878 0.973017798 1.378323902 1.588475499</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55482745" y3="-4.59677358" z3="7.55683561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19805142" y3="-3.89979677" z3="6.7799554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42251657" y3="-5.15234037" z3="7.15436305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73186283" y3="-5.30546882" z3="7.75052082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92551887" y3="-3.83024217" z3="8.82387038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35175499" y3="-4.5211979" z3="9.57804524">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7129574" y3="-3.08825731" z3="8.59100915">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73801645" y3="-3.10625278" z3="9.45800643">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.964449" y3="-3.83880127" z3="9.74734243">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07657739" y3="-2.56649934" z3="10.36429971">
                           <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="a16" x3="0.27727039" y3="0.4418922" z3="6.23812568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83987577" y3="-0.05049381" z3="4.94293637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23211465" y3="-0.53371088" z3="4.56016096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02833626" y3="-1.37006693" z3="3.86055501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12742372" y3="-0.83141792" z3="5.14057059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.55616812" y3="0.72562201" z3="3.75593661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.7487438" y3="1.55882557" z3="4.45750233">
                           <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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                        </atom>
                        <atom elementType="H" id="a25" x3="2.57225837" y3="-0.24745891" z3="2.08551018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.95913327" y3="1.48835999" z3="2.25235215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66366992" y3="0.299329" z3="3.38305746">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44828825" y3="-3.58922278" z3="8.18713268">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03959854" y3="-0.52896917" z3="7.13016005">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18218333" y3="-2.16389926" z3="8.58698911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98640798" y3="0.84362491" z3="11.23521649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38905231" y3="1.11902008" z3="12.1221963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52449577" y3="-0.08972021" z3="11.47432296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74333349" y3="1.63494159" z3="11.08251968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10442948" y3="0.66039123" z3="10.00434199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73389601" y3="0.399444" z3="9.13981948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58562568" y3="1.60140369" z3="9.75552212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05572801" y3="-0.43116502" z3="10.17034618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52946245" y3="-1.41414788" z3="10.32511606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45101275" y3="-0.22069968" z3="11.07957386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05258542" y3="-0.50257495" z3="9.02149883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.4773384" y3="0.51807577" z3="8.5840271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46367241" y3="-1.49267559" z3="8.94687401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5548,-4.5968,7.5568;-4.1981,-3.8998,6.78;-5.4225,-5.1523,7.1544;-3.7319,-5.3055,7.7505;-4.9255,-3.8302,8.8239;-5.3518,-4.5212,9.578;-5.713,-3.0883,8.591;-3.738,-3.1063,9.458;-2.9644,-3.8388,9.7473;-4.0766,-2.5665,10.3643;-1.9404,-2.476,7.9979;-.2777,-1.6269,6.3148;-.5288,-2.4502,5.6089;.6473,-1.9686,6.8269;.055,-.3648,5.518;.2773,.4419,6.2381;-.8399,-.0505,4.9429;1.2321,-.5337,4.5602;1.0283,-1.3701,3.8606;2.1274,-.8314,5.1406;1.5562,.7256,3.7559;1.7487,1.5588,4.4575;.6653,1.0219,3.1691;2.7504,.5617,2.8179;2.5723,-.2475,2.0855;2.9591,1.4884,2.2524;3.6637,.2993,3.3831;-1.4483,-3.5892,8.1871;-1.3831,-1.3867,7.3122;-2.0396,-.529,7.1302;-3.1822,-2.1639,8.587;-2.9864,.8436,11.2352;-2.3891,1.119,12.1222;-3.5245,-.0897,11.4743;-3.7433,1.6349,11.0825;-2.1044,.6604,10.0043;-2.7339,.3994,9.1398;-1.5856,1.6014,9.7555;-1.0557,-.4312,10.1703;-1.5295,-1.4141,10.3251;-.451,-.2207,11.0796;-.0526,-.5026,9.0215;.4773,.5181,8.584;.4637,-1.4927,8.9469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603074231426</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">0.002481984514 0.000467200766 0.031575289740 0.008702350472</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="126">-0.010729476 -0.000528094 0.000161946 0.000199710 0.000313538 0.000383100 0.000710248 0.000783550 0.001176452 0.001427492 0.001588677 0.001988887 0.002623941 0.003050166 0.003160437 0.004080656 0.004778212 0.005777026 0.006073408 0.007933803 0.009293665 0.010441847 0.012914461 0.014254334 0.020585324 0.020717942 0.025771737 0.026663622 0.028606675 0.029391854 0.030232288 0.033847466 0.034497430 0.037497576 0.038696826 0.040411360 0.042997284 0.044803773 0.046980040 0.049386741 0.050818240 0.052232531 0.058610264 0.059037740 0.060676309 0.064986584 0.066586606 0.068117854 0.071020181 0.074788652 0.076788910 0.078085797 0.079061589 0.080398170 0.082314181 0.084633473 0.085012530 0.098571032 0.101327060 0.105324241 0.111108348 0.112101266 0.113430665 0.115547402 0.118881999 0.124199891 0.130431712 0.134381405 0.143603943 0.145300422 0.147533224 0.155181683 0.156303733 0.164583600 0.169460753 0.179141304 0.187509954 0.189325390 0.194246071 0.204322654 0.211244133 0.213030591 0.234306305 0.236967638 0.262503242 0.273174640 0.310462234 0.344097008 0.357410885 0.420851086 0.426416101 0.493585085 0.535481488 0.550164081 0.585803022 0.598281570 0.614017601 0.643700748 0.745395643 0.752426811 0.758480809 0.758701158 0.767616098 0.772439025 0.783967849 0.786710015 0.789705447 0.792408815 0.795134089 0.807364548 0.824156025 0.825701525 0.829809071 0.839005149 0.858128995 0.876108753 0.877073711 0.884643418 0.893927562 0.907635545 0.922065520 0.925393855 0.939018140 0.973057995 1.378343879 1.588487615</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55535136" y3="-4.59819056" z3="7.56146346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19380487" y3="-3.90784926" z3="6.78164794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42439582" y3="-5.15155929" z3="7.16070146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73685645" y3="-5.30973573" z3="7.76010033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92510682" y3="-3.82323234" z3="8.82360342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35358007" y3="-4.50865444" z3="9.58131568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71056657" y3="-3.08100551" z3="8.58597653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73728526" y3="-3.09797556" z3="9.45493884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96312575" y3="-3.82963301" z3="9.7443263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07552585" y3="-2.55752786" z3="10.36076202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.94010673" y3="-2.46800242" z3="7.99469675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27506655" y3="-1.62114737" z3="6.31459966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52622467" y3="-2.44510289" z3="5.60940993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.64867065" y3="-1.96394259" z3="6.82835978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.0608856" y3="-0.36106575" z3="5.51653305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28708451" y3="0.44563631" z3="6.23535756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83374031" y3="-0.04409426" z3="4.94284333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23539854" y3="-0.53565109" z3="4.55643528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0268547" y3="-1.37176874" z3="3.85827726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13075699" y3="-0.83641424" z3="5.13469564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.56246434" y3="0.72111062" z3="3.75030866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.76025264" y3="1.55411952" z3="4.45034535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67128801" y3="1.02036585" z3="3.16600917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.75324848" y3="0.55110339" z3="2.80895613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.57008844" y3="-0.25838003" z3="2.07857231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.96350856" y3="1.4757141" z3="2.24149805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66704728" y3="0.28633221" z3="3.37140121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44849601" y3="-3.58145186" z3="8.18320951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38191521" y3="-1.37871587" z3="7.31023621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.0372304" y3="-0.52039742" z3="7.12709219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18256757" y3="-2.15635929" z3="8.58258934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99687593" y3="0.82090439" z3="11.24782022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.40156277" y3="1.08832773" z3="12.14380518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53341235" y3="-0.1212955" z3="11.47398076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.75647031" y3="1.61131765" z3="11.10192662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.1126625" y3="0.65653132" z3="10.0129303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74044345" y3="0.39502533" z3="9.14457684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.601381" y3="1.60571735" z3="9.77098328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05460631" y3="-0.4272937" z3="10.17166017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.51951614" y3="-1.41516713" z3="10.32427303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44877773" y3="-0.21506355" z3="11.08021801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05422692" y3="-0.48597886" z3="9.01989106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.46423869" y3="0.54078028" z3="8.58330983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47073237" y3="-1.47094251" z3="8.94073526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5554,-4.5982,7.5615;-4.1938,-3.9078,6.7816;-5.4244,-5.1516,7.1607;-3.7369,-5.3097,7.7601;-4.9251,-3.8232,8.8236;-5.3536,-4.5087,9.5813;-5.7106,-3.081,8.586;-3.7373,-3.098,9.4549;-2.9631,-3.8296,9.7443;-4.0755,-2.5575,10.3608;-1.9401,-2.468,7.9947;-.2751,-1.6211,6.3146;-.5262,-2.4451,5.6094;.6487,-1.9639,6.8284;.0609,-.3611,5.5165;.2871,.4456,6.2354;-.8337,-.0441,4.9428;1.2354,-.5357,4.5564;1.0269,-1.3718,3.8583;2.1308,-.8364,5.1347;1.5625,.7211,3.7503;1.7603,1.5541,4.4503;.6713,1.0204,3.166;2.7532,.5511,2.809;2.5701,-.2584,2.0786;2.9635,1.4757,2.2415;3.667,.2863,3.3714;-1.4485,-3.5815,8.1832;-1.3819,-1.3787,7.3102;-2.0372,-.5204,7.1271;-3.1826,-2.1564,8.5826;-2.9969,.8209,11.2478;-2.4016,1.0883,12.1438;-3.5334,-.1213,11.474;-3.7565,1.6113,11.1019;-2.1127,.6565,10.0129;-2.7404,.395,9.1446;-1.6014,1.6057,9.771;-1.0546,-.4273,10.1717;-1.5195,-1.4152,10.3243;-.4488,-.2151,11.0802;-.0542,-.486,9.0199;.4642,.5408,8.5833;.4707,-1.4709,8.9407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603075142471</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">0.001694075337 0.000376169973 0.028573422668 0.008705482225</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="126">-0.010730947 -0.000479119 0.000153450 0.000194553 0.000311900 0.000389181 0.000715578 0.000803754 0.001251300 0.001511463 0.001660984 0.002127458 0.002639705 0.003051027 0.003162766 0.004138319 0.004781543 0.005780369 0.006093089 0.007933833 0.009293258 0.010445938 0.012914372 0.014255662 0.020586310 0.020719688 0.025772982 0.026663710 0.028638075 0.029396569 0.030235784 0.033848383 0.034497398 0.037497574 0.038715525 0.040411606 0.042997349 0.044804126 0.046980586 0.049388723 0.050818670 0.052232961 0.058610443 0.059041182 0.060690223 0.064986650 0.066596995 0.068118424 0.071021172 0.074788770 0.076789068 0.078162597 0.079063970 0.080402690 0.082344423 0.084634406 0.085030581 0.098571313 0.101326980 0.105324727 0.111108939 0.112102075 0.113441335 0.115547866 0.118896846 0.124214827 0.130432922 0.134381294 0.143604715 0.145302725 0.147533254 0.155181514 0.156309279 0.164583598 0.169460959 0.179142285 0.187627067 0.189375634 0.194255285 0.204417109 0.211407885 0.213129281 0.234568698 0.236994799 0.262948256 0.273180177 0.310479256 0.344192020 0.357638603 0.420852421 0.426417954 0.493589818 0.535671360 0.550169640 0.585803045 0.598285022 0.614017698 0.643702199 0.745420098 0.752450397 0.758487104 0.758702906 0.767620702 0.772448650 0.783972260 0.786712498 0.789707695 0.792429833 0.795136889 0.807383887 0.824157574 0.825719994 0.829811985 0.839200922 0.858130174 0.876130241 0.877457449 0.884644104 0.893935025 0.907666336 0.922111838 0.925394861 0.939021073 0.973119121 1.378398185 1.588505430</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55180741" y3="-4.59313026" z3="7.56049739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19201867" y3="-3.90156409" z3="6.78067395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41895505" y3="-5.14986042" z3="7.15925228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73029855" y3="-5.30170286" z3="7.76062816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92494699" y3="-3.81869065" z3="8.82162048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3523114" y3="-4.50483321" z3="9.57934512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71221232" y3="-3.07844507" z3="8.58271028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73863332" y3="-3.09044838" z3="9.45285981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96393189" y3="-3.82059394" z3="9.74517477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07788316" y3="-2.54743367" z3="10.3569998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93797623" y3="-2.46077433" z3="7.99701748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27470006" y3="-1.61610187" z3="6.31337952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52695252" y3="-2.43900304" z3="5.60715296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.64719947" y3="-1.96199869" z3="6.82853183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06616973" y3="-0.35655197" z3="5.5159284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.29694252" y3="0.44873287" z3="6.23508754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82772151" y3="-0.03489358" z3="4.94342351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23826143" y3="-0.53676258" z3="4.55379797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02444779" y3="-1.37253984" z3="3.85665433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13351491" y3="-0.84138251" z3="5.13052885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.56978825" y3="0.71772051" z3="3.74550247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.77478885" y3="1.55039947" z3="4.44405869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67828899" y3="1.02154806" z3="3.16372545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.75640275" y3="0.53976385" z3="2.80020051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56549298" y3="-0.26925806" z3="2.07099262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.97064431" y3="1.46282964" z3="2.23119356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.67062885" y3="0.26954198" z3="3.35988661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44136725" y3="-3.57137912" z3="8.19591324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38222757" y3="-1.37175656" z3="7.30765156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03936442" y3="-0.51573784" z3="7.12117298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18418209" y3="-2.15127054" z3="8.57722747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-3.00078026" y3="0.80546327" z3="11.26154587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.398589" y3="1.08674669" z3="12.14488933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52239209" y3="-0.13781965" z3="11.50255419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.77173511" y3="1.58544502" z3="11.11859099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12774212" y3="0.64320143" z3="10.02095304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76070543" y3="0.37288362" z3="9.16058449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.62793083" y3="1.59508878" z3="9.77117581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05681673" y3="-0.42898692" z3="10.17333177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50953374" y3="-1.42288371" z3="10.32468726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.4500849" y3="-0.21278766" z3="11.08033193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05955951" y3="-0.47199635" z3="9.01751395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.44761304" y3="0.56232284" z3="8.58514069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47481441" y3="-1.45171319" z3="8.93228397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5518,-4.5931,7.5605;-4.192,-3.9016,6.7807;-5.419,-5.1499,7.1593;-3.7303,-5.3017,7.7606;-4.9249,-3.8187,8.8216;-5.3523,-4.5048,9.5793;-5.7122,-3.0784,8.5827;-3.7386,-3.0904,9.4529;-2.9639,-3.8206,9.7452;-4.0779,-2.5474,10.357;-1.938,-2.4608,7.997;-.2747,-1.6161,6.3134;-.527,-2.439,5.6072;.6472,-1.962,6.8285;.0662,-.3566,5.5159;.2969,.4487,6.2351;-.8277,-.0349,4.9434;1.2383,-.5368,4.5538;1.0244,-1.3725,3.8567;2.1335,-.8414,5.1305;1.5698,.7177,3.7455;1.7748,1.5504,4.4441;.6783,1.0215,3.1637;2.7564,.5398,2.8002;2.5655,-.2693,2.071;2.9706,1.4628,2.2312;3.6706,.2695,3.3599;-1.4414,-3.5714,8.1959;-1.3822,-1.3718,7.3077;-2.0394,-.5157,7.1212;-3.1842,-2.1513,8.5772;-3.0008,.8055,11.2615;-2.3986,1.0867,12.1449;-3.5224,-.1378,11.5026;-3.7717,1.5854,11.1186;-2.1277,.6432,10.021;-2.7607,.3729,9.1606;-1.6279,1.5951,9.7712;-1.0568,-.429,10.1733;-1.5095,-1.4229,10.3247;-.4501,-.2128,11.0803;-.0596,-.472,9.0175;.4476,.5623,8.5851;.4748,-1.4517,8.9323;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603077849630</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">0.002098317574 0.000386271179 0.026340271532 0.008707568610</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="126">-0.010730814 -0.000311115 0.000138855 0.000192835 0.000311638 0.000389262 0.000748141 0.000798945 0.001261016 0.001521696 0.001657060 0.002143073 0.002655249 0.003050924 0.003162640 0.004185655 0.004851665 0.005780765 0.006218963 0.007937857 0.009298223 0.010444685 0.012916032 0.014256985 0.020585864 0.020720017 0.025776457 0.026664075 0.028686366 0.029396919 0.030235948 0.033855324 0.034499015 0.037497690 0.038731525 0.040411876 0.042997420 0.044806193 0.046981702 0.049391386 0.050818710 0.052233700 0.058610032 0.059038600 0.060692318 0.064991106 0.066604121 0.068118443 0.071020812 0.074788869 0.076790165 0.078198476 0.079068946 0.080405185 0.082368746 0.084637770 0.085055134 0.098571696 0.101327245 0.105325334 0.111111442 0.112102418 0.113457240 0.115548111 0.118907736 0.124222646 0.130434574 0.134384140 0.143605454 0.145306079 0.147537749 0.155182258 0.156322735 0.164583895 0.169460879 0.179142020 0.187679570 0.189447194 0.194267839 0.204478295 0.211529836 0.213162730 0.234576644 0.236992916 0.263018572 0.273187182 0.310507344 0.344247402 0.357839555 0.420853972 0.426448044 0.493593691 0.535722946 0.550174199 0.585803607 0.598286632 0.614020579 0.643702336 0.745427760 0.752461068 0.758491007 0.758707261 0.767621128 0.772449592 0.783972940 0.786712660 0.789708348 0.792444337 0.795137646 0.807417561 0.824159422 0.825742143 0.829816278 0.839320490 0.858136377 0.876141700 0.877663209 0.884647010 0.893943496 0.907713501 0.922111861 0.925397594 0.939028249 0.973494162 1.378401336 1.588764784</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54359679" y3="-4.58299955" z3="7.55129269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18307631" y3="-3.88802653" z3="6.77503653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40825854" y3="-5.13984515" z3="7.14543418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72140692" y3="-5.29039191" z3="7.75088992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92229515" y3="-3.81397665" z3="8.81418519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35149286" y3="-4.50351951" z3="9.56753023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70963355" y3="-3.07401258" z3="8.57543959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73976471" y3="-3.08659481" z3="9.45289951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96597075" y3="-3.81694158" z3="9.74669908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08416078" y3="-2.54642562" z3="10.3565463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93770915" y3="-2.45502205" z3="7.99884474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27316645" y3="-1.6141409" z3="6.31711631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52644598" y3="-2.43804407" z3="5.61257131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.64825928" y3="-1.9606845" z3="6.83248017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06929709" y3="-0.35689054" z3="5.51712933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30360333" y3="0.44905956" z3="6.23429786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82498225" y3="-0.03389355" z3="4.94636936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23831144" y3="-0.54207282" z3="4.55214147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.01965241" y3="-1.37780385" z3="3.85640259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13411278" y3="-0.84935219" z3="5.12662321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.57212203" y3="0.71038605" z3="3.74162051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.78343922" y3="1.54272399" z3="4.43874753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67969629" y3="1.01754869" z3="3.16308711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.75409543" y3="0.52665937" z3="2.7916507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55669887" y3="-0.28195052" z3="2.06370399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.9700121" y3="1.44833916" z3="2.2211238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66935119" y3="0.25289403" z3="3.34777221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44502803" y3="-3.5668812" z3="8.19050854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38039065" y3="-1.36754242" z3="7.31121315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03714571" y3="-0.511183" z3="7.12352611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18192727" y3="-2.14438513" z3="8.5837597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-3.00666903" y3="0.79035036" z3="11.27537216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.4045589" y3="1.08111157" z3="12.15801009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5140918" y3="-0.16308987" z3="11.51804177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.78965911" y3="1.55910475" z3="11.13628435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.13741326" y3="0.63873532" z3="10.02856756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77195063" y3="0.35880713" z3="9.17175294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.65024922" y3="1.59709621" z3="9.77520243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05375663" y3="-0.42123116" z3="10.17688093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.49438828" y3="-1.4198342" z3="10.33078451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44595752" y3="-0.19752905" z3="11.08110097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06021428" y3="-0.45482236" z3="9.01861723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.43481268" y3="0.58404977" z3="8.58369607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48353453" y3="-1.42839128" z3="8.93141899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5436,-4.583,7.5513;-4.1831,-3.888,6.775;-5.4083,-5.1398,7.1454;-3.7214,-5.2904,7.7509;-4.9223,-3.814,8.8142;-5.3515,-4.5035,9.5675;-5.7096,-3.074,8.5754;-3.7398,-3.0866,9.4529;-2.966,-3.8169,9.7467;-4.0842,-2.5464,10.3565;-1.9377,-2.455,7.9988;-.2732,-1.6141,6.3171;-.5264,-2.438,5.6126;.6483,-1.9607,6.8325;.0693,-.3569,5.5171;.3036,.4491,6.2343;-.825,-.0339,4.9464;1.2383,-.5421,4.5521;1.0197,-1.3778,3.8564;2.1341,-.8494,5.1266;1.5721,.7104,3.7416;1.7834,1.5427,4.4387;.6797,1.0175,3.1631;2.7541,.5267,2.7917;2.5567,-.282,2.0637;2.97,1.4483,2.2211;3.6694,.2529,3.3478;-1.445,-3.5669,8.1905;-1.3804,-1.3675,7.3112;-2.0371,-.5112,7.1235;-3.1819,-2.1444,8.5838;-3.0067,.7904,11.2754;-2.4046,1.0811,12.158;-3.5141,-.1631,11.518;-3.7897,1.5591,11.1363;-2.1374,.6387,10.0286;-2.772,.3588,9.1718;-1.6502,1.5971,9.7752;-1.0538,-.4212,10.1769;-1.4944,-1.4198,10.3308;-.446,-.1975,11.0811;-.0602,-.4548,9.0186;.4348,.584,8.5837;.4835,-1.4284,8.9314;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603076247429</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">0.001986081646 0.000366667733 0.025309901105 0.008718055906</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="126">-0.010730725 -0.000191333 0.000116428 0.000191515 0.000310528 0.000390532 0.000753300 0.000798552 0.001265778 0.001525495 0.001657399 0.002148708 0.002654600 0.003051254 0.003164809 0.004183410 0.004960961 0.005781005 0.006416807 0.007944990 0.009313215 0.010447716 0.012917929 0.014256969 0.020586109 0.020723249 0.025777957 0.026665163 0.028741813 0.029397822 0.030237122 0.033866434 0.034508715 0.037498387 0.038743686 0.040411821 0.042997437 0.044811348 0.046981541 0.049399666 0.050818729 0.052235765 0.058611941 0.059038666 0.060696390 0.064995279 0.066602362 0.068118976 0.071020646 0.074789629 0.076794455 0.078197918 0.079069650 0.080408436 0.082385680 0.084640062 0.085078533 0.098571973 0.101330967 0.105325999 0.111111839 0.112102563 0.113461972 0.115549275 0.118907210 0.124223132 0.130434617 0.134384533 0.143607490 0.145310547 0.147540399 0.155182391 0.156320515 0.164583984 0.169461002 0.179142157 0.187694644 0.189509690 0.194282586 0.204485310 0.211663478 0.213194761 0.234572244 0.236996465 0.263088595 0.273197492 0.310557164 0.344271986 0.358051423 0.420863492 0.426490988 0.493598441 0.535739441 0.550175398 0.585804240 0.598286490 0.614021426 0.643703547 0.745428326 0.752486810 0.758493719 0.758715590 0.767621043 0.772450475 0.783972969 0.786718354 0.789712084 0.792451186 0.795152936 0.807424497 0.824160892 0.825758735 0.829818978 0.839399628 0.858137529 0.876141811 0.877690327 0.884648054 0.893962875 0.907727545 0.922142515 0.925398641 0.939028171 0.973871763 1.378517103 1.589047541</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53709211" y3="-4.57317361" z3="7.53396605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17506066" y3="-3.87016734" z3="6.76539121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39981251" y3="-5.1272987" z3="7.12012428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71500406" y3="-5.28190158" z3="7.7293218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92066384" y3="-3.81646021" z3="8.8029498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34957383" y3="-4.51384074" z3="9.54961426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70961331" y3="-3.07666512" z3="8.56851283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74075146" y3="-3.09108001" z3="9.44973554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96698489" y3="-3.82177756" z3="9.74294322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08830889" y3="-2.55524591" z3="10.35485093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93230545" y3="-2.45060521" z3="8.00854192">
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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">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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a21" x3="1.57158714" y3="0.70206075" z3="3.73639874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a25" x3="2.5486572" y3="-0.29867974" z3="2.05928657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.9667228" y3="1.43100842" z3="2.20891983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66646078" y3="0.23797649" z3="3.33773509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43110533" y3="-3.55848735" z3="8.21149812">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38031632" y3="-1.36221821" z3="7.31559152">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04033874" y3="-0.50950729" z3="7.12401067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.181153" y3="-2.14492838" z3="8.58508484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-3.00712323" y3="0.78585668" z3="11.29002545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.40098985" y3="1.08127479" z3="12.16750017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50859268" y3="-0.1669002" z3="11.5395253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.79368667" y3="1.55058991" z3="11.15273455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.14479222" y3="0.63703083" z3="10.03964595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78150943" y3="0.35400091" z3="9.18547346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.66413433" y3="1.59758874" z3="9.78357431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05367645" y3="-0.41583441" z3="10.18225026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.48610141" y3="-1.41874231" z3="10.33455485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44472514" y3="-0.19014659" z3="11.08557703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06386433" y3="-0.43725214" z3="9.01943615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.41892676" y3="0.60786116" z3="8.5848209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48939839" y3="-1.40598567" z3="8.92801078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5371,-4.5732,7.534;-4.1751,-3.8702,6.7654;-5.3998,-5.1273,7.1201;-3.715,-5.2819,7.7293;-4.9207,-3.8165,8.8029;-5.3496,-4.5138,9.5496;-5.7096,-3.0767,8.5685;-3.7408,-3.0911,9.4497;-2.967,-3.8218,9.7429;-4.0883,-2.5552,10.3549;-1.9323,-2.4506,8.0085;-.2724,-1.6109,6.3227;-.5253,-2.4364,5.6198;.6486,-1.9567,6.8396;.071,-.356,5.5194;.3085,.4513,6.2341;-.8239,-.0322,4.9499;1.2371,-.5468,4.5519;1.0144,-1.3842,3.8596;2.1338,-.8546,5.1247;1.5716,.7021,3.7364;1.787,1.5361,4.43;.6782,1.0095,3.1597;2.7502,.512,2.7835;2.5487,-.2987,2.0593;2.9667,1.431,2.2089;3.6665,.238,3.3377;-1.4311,-3.5585,8.2115;-1.3803,-1.3622,7.3156;-2.0403,-.5095,7.124;-3.1812,-2.1449,8.5851;-3.0071,.7859,11.29;-2.401,1.0813,12.1675;-3.5086,-.1669,11.5395;-3.7937,1.5506,11.1527;-2.1448,.637,10.0396;-2.7815,.354,9.1855;-1.6641,1.5976,9.7836;-1.0537,-.4158,10.1823;-1.4861,-1.4187,10.3346;-.4447,-.1901,11.0856;-.0639,-.4373,9.0194;.4189,.6079,8.5848;.4894,-1.406,8.928;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603075325648</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">0.002165920444 0.000333917966 0.030995933420 0.008731877964</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="126">-0.010730620 -0.000190061 0.000105939 0.000189979 0.000312177 0.000385206 0.000758814 0.000800644 0.001271887 0.001539124 0.001657915 0.002143071 0.002658571 0.003052662 0.003171575 0.004183720 0.005007581 0.005781017 0.006637417 0.007954564 0.009331935 0.010461406 0.012919083 0.014257116 0.020586946 0.020725639 0.025778088 0.026666264 0.028787793 0.029399887 0.030239231 0.033877955 0.034523327 0.037499344 0.038752564 0.040412012 0.042997465 0.044815671 0.046981498 0.049402294 0.050818875 0.052242854 0.058612899 0.059037797 0.060695744 0.064998282 0.066603293 0.068118946 0.071021156 0.074789988 0.076795705 0.078200994 0.079069752 0.080408578 0.082388454 0.084640732 0.085084380 0.098573520 0.101332770 0.105325970 0.111112233 0.112102596 0.113466261 0.115552093 0.118907257 0.124223172 0.130435393 0.134384987 0.143607462 0.145311225 0.147544964 0.155182141 0.156320048 0.164584277 0.169461086 0.179145358 0.187697577 0.189541618 0.194290037 0.204487743 0.211702534 0.213195195 0.234587513 0.237000911 0.263087363 0.273205990 0.310587832 0.344288798 0.358199793 0.420872968 0.426531620 0.493603356 0.535739600 0.550175473 0.585804327 0.598286579 0.614038708 0.643705209 0.745428657 0.752494106 0.758495894 0.758718598 0.767620988 0.772450905 0.783973407 0.786721118 0.789716830 0.792455868 0.795168127 0.807425238 0.824161347 0.825768022 0.829820418 0.839429168 0.858137728 0.876142773 0.877691559 0.884648895 0.893974440 0.907735683 0.922144695 0.925399199 0.939028541 0.974194348 1.378567531 1.589385939</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.52748114" y3="-4.56183429" z3="7.51248137">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-4.16528004" y3="-3.84833677" z3="6.75358084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.38745418" y3="-5.11331904" z3="7.08912834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7033992" y3="-5.27026522" z3="7.70172985">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91693838" y3="-3.8216651" z3="8.78961693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34871999" y3="-4.52886779" z3="9.52511995">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.00984376" y3="-1.39005678" z3="3.86622603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a20" x3="2.13061615" y3="-0.85472626" z3="5.12765354">
                           <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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                           <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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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50411131" y3="-0.15982326" z3="11.54090564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.79491083" y3="1.55866953" z3="11.15621969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.14055209" y3="0.64830055" z3="10.04316262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77633764" y3="0.36593852" z3="9.18836556">
                           <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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44294788" y3="-0.18079761" z3="11.09058375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.06194813" y3="-0.43432457" z3="9.02654013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.42252004" y3="0.60705228" z3="8.58729511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48943509" y3="-1.40317824" z3="8.94061968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
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               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.001975832250 0.000307511488 0.029715959855 0.008694227234</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="126">-0.010730846 -0.000178137 0.000079304 0.000196745 0.000310610 0.000397126 0.000759577 0.000805161 0.001270137 0.001538434 0.001657338 0.002142622 0.002671043 0.003057937 0.003208062 0.004191448 0.005019587 0.005788486 0.006745861 0.007961585 0.009344525 0.010467217 0.012918949 0.014257071 0.020587741 0.020726592 0.025780256 0.026667140 0.028806376 0.029404568 0.030242959 0.033881123 0.034541266 0.037499949 0.038753729 0.040415083 0.042997464 0.044820978 0.046981482 0.049413768 0.050818936 0.052252913 0.058614388 0.059037918 0.060695787 0.064999713 0.066603654 0.068118987 0.071021799 0.074790920 0.076797803 0.078204290 0.079069766 0.080410494 0.082396196 0.084642369 0.085088361 0.098574721 0.101333613 0.105326494 0.111112293 0.112102583 0.113474455 0.115553691 0.118907279 0.124223351 0.130436303 0.134385341 0.143615489 0.145312045 0.147547449 0.155182658 0.156326329 0.164584377 0.169461154 0.179149545 0.187699408 0.189563838 0.194290051 0.204489162 0.211728662 0.213195911 0.234609525 0.237004371 0.263091129 0.273206650 0.310634705 0.344309754 0.358375429 0.420901256 0.426573984 0.493606852 0.535749716 0.550176197 0.585804351 0.598287132 0.614043907 0.643706857 0.745429583 0.752501714 0.758495857 0.758720848 0.767624385 0.772474639 0.783973745 0.786724189 0.789719732 0.792457321 0.795223262 0.807425316 0.824162217 0.825772765 0.829820523 0.839463550 0.858137987 0.876145953 0.877692027 0.884649161 0.893979145 0.907739487 0.922167181 0.925399721 0.939028814 0.974350676 1.378586074 1.589679455</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.52774822" y3="-4.55780318" z3="7.50229416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.1594832" y3="-3.84114384" z3="6.74965381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.38915617" y3="-5.10132053" z3="7.0723769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70889651" y3="-5.27232902" z3="7.68872999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91720526" y3="-3.82485051" z3="8.78348681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35263664" y3="-4.53547632" z3="9.51357284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70264069" y3="-3.07854838" z3="8.55839566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7397092" y3="-3.11509766" z3="9.45177779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97043601" y3="-3.85335122" z3="9.73774535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09215738" y3="-2.59410524" z3="10.36359285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92573163" y3="-2.46130599" z3="8.02340032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26796006" y3="-1.61728192" z3="6.33782628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51601318" y3="-2.44827698" z3="5.63982259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.6570436" y3="-1.95297197" z3="6.85420939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.0639424" y3="-0.3636522" z3="5.52803756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.2966985" y3="0.44858263" z3="6.23865663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83447295" y3="-0.04959217" z3="4.95874872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22966792" y3="-0.55000242" z3="4.55954058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.01240601" y3="-1.39265807" z3="3.87194425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12961062" y3="-0.84768666" z3="5.13242718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.55278129" y3="0.69701273" z3="3.73685118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.76348932" y3="1.53616303" z3="4.42564199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.65591303" y3="0.99465593" z3="3.16053041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73043404" y3="0.51076684" z3="2.78230038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.53329397" y3="-0.3051622" z3="2.06290056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93869828" y3="1.42807329" z3="2.20234592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64969849" y3="0.24650926" z3="3.33589521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.42527391" y3="-3.57035375" z3="8.21950686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37594368" y3="-1.37201336" z3="7.33127892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03724359" y3="-0.51982064" z3="7.14151369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17112251" y3="-2.15564973" z3="8.60817307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-3.00074535" y3="0.81571423" z3="11.28161035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39821325" y3="1.10656006" z3="12.16335215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51437503" y3="-0.13106426" z3="11.52862515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.7776505" y3="1.58838549" z3="11.13676081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.13109389" y3="0.65415166" z3="10.0380862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76496017" y3="0.3737969" z3="9.18119472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.64038765" y3="1.60905745" z3="9.78139498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05076422" y3="-0.40813739" z3="10.19143495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.49447919" y3="-1.40549395" z3="10.34614057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44396756" y3="-0.18348262" z3="11.09620123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.0563141" y3="-0.4453718" z3="9.03332968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.43472658" y3="0.59270956" z3="8.59141189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.4900158" y3="-1.41874766" z3="8.9496524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5277,-4.5578,7.5023;-4.1595,-3.8411,6.7497;-5.3892,-5.1013,7.0724;-3.7089,-5.2723,7.6887;-4.9172,-3.8249,8.7835;-5.3526,-4.5355,9.5136;-5.7026,-3.0785,8.5584;-3.7397,-3.1151,9.4518;-2.9704,-3.8534,9.7377;-4.0922,-2.5941,10.3636;-1.9257,-2.4613,8.0234;-.268,-1.6173,6.3378;-.516,-2.4483,5.6398;.657,-1.953,6.8542;.0639,-.3637,5.528;.2967,.4486,6.2387;-.8345,-.0496,4.9587;1.2297,-.55,4.5595;1.0124,-1.3927,3.8719;2.1296,-.8477,5.1324;1.5528,.697,3.7369;1.7635,1.5362,4.4256;.6559,.9947,3.1605;2.7304,.5108,2.7823;2.5333,-.3052,2.0629;2.9387,1.4281,2.2023;3.6497,.2465,3.3359;-1.4253,-3.5704,8.2195;-1.3759,-1.372,7.3313;-2.0372,-.5198,7.1415;-3.1711,-2.1556,8.6082;-3.0007,.8157,11.2816;-2.3982,1.1066,12.1634;-3.5144,-.1311,11.5286;-3.7777,1.5884,11.1368;-2.1311,.6542,10.0381;-2.765,.3738,9.1812;-1.6404,1.6091,9.7814;-1.0508,-.4081,10.1914;-1.4945,-1.4055,10.3461;-.444,-.1835,11.0962;-.0563,-.4454,9.0333;.4347,.5927,8.5914;.49,-1.4187,8.9497;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603079866630</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">0.001421523229 0.000261596310 0.030659063030 0.008697566192</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="126">-0.010732968 -0.000174869 0.000100009 0.000193920 0.000311749 0.000400924 0.000749510 0.000818262 0.001269536 0.001539398 0.001657203 0.002146421 0.002680905 0.003062009 0.003232141 0.004195245 0.005023201 0.005812993 0.006840482 0.007971631 0.009343772 0.010478556 0.012919588 0.014256970 0.020588154 0.020727334 0.025781416 0.026667575 0.028818719 0.029406833 0.030245917 0.033882143 0.034557226 0.037500459 0.038753775 0.040417862 0.042997469 0.044824630 0.046981836 0.049419601 0.050819149 0.052266951 0.058615030 0.059045947 0.060698005 0.065001044 0.066603984 0.068118989 0.071022757 0.074791520 0.076798334 0.078207277 0.079069809 0.080413360 0.082398721 0.084643094 0.085087723 0.098578003 0.101333670 0.105332963 0.111112436 0.112102713 0.113478540 0.115554514 0.118908098 0.124223506 0.130436602 0.134385426 0.143620608 0.145311927 0.147548689 0.155183241 0.156333404 0.164584594 0.169461188 0.179153138 0.187700989 0.189576729 0.194292331 0.204504114 0.211747580 0.213198612 0.234625193 0.237009723 0.263095795 0.273212215 0.310675071 0.344339845 0.358521158 0.420919557 0.426586491 0.493608988 0.535750878 0.550178816 0.585804478 0.598289469 0.614049562 0.643707784 0.745431511 0.752503335 0.758495903 0.758721226 0.767624782 0.772475268 0.783974395 0.786726201 0.789723187 0.792457936 0.795246245 0.807456742 0.824162572 0.825773016 0.829820541 0.839491130 0.858138314 0.876149277 0.877694960 0.884649240 0.893980307 0.907740754 0.922171777 0.925400077 0.939029140 0.974434187 1.378744393 1.589851485</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.53420495" y3="-4.56123745" z3="7.50864429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.1686813" y3="-3.84609569" z3="6.752924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39705564" y3="-5.10654998" z3="7.08306231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7134563" y3="-5.27456114" z3="7.69458178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91973808" y3="-3.82506436" z3="8.7889866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3550049" y3="-4.53339312" z3="9.52129502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70433537" y3="-3.07771424" z3="8.56421542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73932977" y3="-3.1168035" z3="9.45350115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97122841" y3="-3.85646827" z3="9.7388423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08875886" y3="-2.59372651" z3="10.36523265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92607819" y3="-2.46909339" z3="8.02121939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26436966" y3="-1.62285779" z3="6.33818435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.50940453" y3="-2.45449221" z3="5.63981753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66199143" y3="-1.95457435" z3="6.85468318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06261612" y3="-0.36724386" z3="5.52931275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.29091934" y3="0.4454666" z3="6.24089499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83678399" y3="-0.05705548" z3="4.9593127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23049994" y3="-0.54614084" z3="4.56191222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.01913948" y3="-1.38965397" z3="3.87345409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13162747" y3="-0.83851633" z3="5.135682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.5467116" y3="0.70369118" z3="3.7405508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.75130787" y3="1.54376259" z3="4.43032564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64851974" y3="0.99621411" z3="3.1633808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.72688699" y3="0.52586548" z3="2.78722329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.53517655" y3="-0.29004466" z3="2.06586591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93070547" y3="1.4457734" z3="2.20936073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64724967" y3="0.26567658" z3="3.34161128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.42988162" y3="-3.57996821" z3="8.21440561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37353765" y3="-1.38058927" z3="7.3310257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03286453" y3="-0.52640717" z3="7.14340487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17000569" y3="-2.15989075" z3="8.60791037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99867108" y3="0.82792718" z3="11.26455035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.40028093" y3="1.1161352" z3="12.14944597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51885797" y3="-0.11770104" z3="11.50771914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.77149514" y3="1.6053141" z3="11.11540698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12053631" y3="0.66012654" z3="10.02638472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75060811" y3="0.38403123" z3="9.16495037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.62001719" y3="1.61151588" z3="9.77280993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05138592" y3="-0.41192252" z3="10.18948675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50686749" y3="-1.40331429" z3="10.34588213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44750972" y3="-0.19033175" z3="11.09714965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05061077" y3="-0.46609525" z3="9.0384289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.45833146" y3="0.56205049" z3="8.59631432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48151508" y3="-1.44665578" z3="8.96301999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5342,-4.5612,7.5086;-4.1687,-3.8461,6.7529;-5.3971,-5.1065,7.0831;-3.7135,-5.2746,7.6946;-4.9197,-3.8251,8.789;-5.355,-4.5334,9.5213;-5.7043,-3.0777,8.5642;-3.7393,-3.1168,9.4535;-2.9712,-3.8565,9.7388;-4.0888,-2.5937,10.3652;-1.9261,-2.4691,8.0212;-.2644,-1.6229,6.3382;-.5094,-2.4545,5.6398;.662,-1.9546,6.8547;.0626,-.3672,5.5293;.2909,.4455,6.2409;-.8368,-.0571,4.9593;1.2305,-.5461,4.5619;1.0191,-1.3897,3.8735;2.1316,-.8385,5.1357;1.5467,.7037,3.7406;1.7513,1.5438,4.4303;.6485,.9962,3.1634;2.7269,.5259,2.7872;2.5352,-.29,2.0659;2.9307,1.4458,2.2094;3.6472,.2657,3.3416;-1.4299,-3.58,8.2144;-1.3735,-1.3806,7.331;-2.0329,-.5264,7.1434;-3.17,-2.1599,8.6079;-2.9987,.8279,11.2646;-2.4003,1.1161,12.1494;-3.5189,-.1177,11.5077;-3.7715,1.6053,11.1154;-2.1205,.6601,10.0264;-2.7506,.384,9.165;-1.62,1.6115,9.7728;-1.0514,-.4119,10.1895;-1.5069,-1.4033,10.3459;-.4475,-.1903,11.0971;-.0506,-.4661,9.0384;.4583,.5621,8.5963;.4815,-1.4467,8.963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603084965479</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">0.001205875443 0.000228459633 0.021691188625 0.008703513167</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="126">-0.010736171 -0.000041368 0.000095107 0.000193775 0.000308267 0.000402495 0.000749528 0.000836668 0.001269642 0.001539951 0.001658251 0.002149351 0.002693065 0.003065160 0.003254704 0.004202328 0.005023285 0.005839464 0.006896029 0.007976065 0.009344723 0.010480783 0.012921137 0.014256885 0.020588909 0.020728394 0.025781888 0.026667787 0.028820318 0.029408308 0.030248091 0.033882227 0.034565498 0.037500497 0.038754457 0.040419813 0.042997472 0.044827945 0.046983366 0.049433270 0.050819212 0.052293753 0.058617300 0.059047881 0.060698086 0.065001355 0.066604431 0.068119052 0.071023211 0.074791879 0.076798433 0.078210113 0.079070435 0.080414761 0.082402161 0.084643684 0.085087651 0.098581724 0.101333873 0.105341097 0.111113568 0.112102759 0.113481887 0.115554446 0.118908706 0.124223488 0.130437899 0.134385856 0.143631220 0.145311943 0.147548848 0.155186027 0.156350024 0.164584706 0.169461306 0.179155661 0.187701777 0.189583647 0.194297905 0.204515404 0.211756951 0.213198488 0.234629605 0.237014023 0.263114777 0.273216084 0.310705026 0.344387445 0.358682094 0.420936058 0.426587815 0.493609401 0.535776301 0.550182661 0.585804751 0.598294323 0.614049913 0.643709983 0.745433991 0.752508333 0.758496534 0.758721663 0.767626911 0.772500090 0.783974460 0.786727157 0.789723591 0.792463489 0.795317542 0.807497534 0.824162994 0.825773150 0.829821359 0.839511482 0.858140655 0.876162257 0.877699514 0.884649372 0.893982633 0.907741329 0.922204829 0.925400217 0.939031928 0.974445108 1.378907804 1.589886218</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54418278" y3="-4.57045005" z3="7.52184282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17642792" y3="-3.86137994" z3="6.76200252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41083664" y3="-5.11247411" z3="7.10101848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72792438" y3="-5.28768581" z3="7.70873819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92218653" y3="-3.82622315" z3="8.79989801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3565982" y3="-4.52926277" z3="9.53784418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70523848" y3="-3.07758304" z3="8.57453273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73707794" y3="-3.1177862" z3="9.45557017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96862329" y3="-3.85767527" z3="9.73933096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08090246" y3="-2.59114646" z3="10.36744809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92812668" y3="-2.47515007" z3="8.01494449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26507241" y3="-1.62602614" z3="6.33347032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51002203" y3="-2.45622754" z3="5.63354414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66168648" y3="-1.9582187" z3="6.84889998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.0606843" y3="-0.36807636" z3="5.52766222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28489184" y3="0.44364037" z3="6.24163196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83806111" y3="-0.05933472" z3="4.9557901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23212599" y3="-0.5410305" z3="4.56345588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02609507" y3="-1.38403717" z3="3.87273018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.1325549" y3="-0.83090164" z3="5.13966786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54590717" y3="0.71178468" z3="3.74552117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.74407021" y3="1.55138551" z3="4.43770918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6485377" y3="1.00130491" z3="3.16554258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73047758" y3="0.54155894" z3="2.79625481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.54617902" y3="-0.27458033" z3="2.07349557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93106687" y3="1.46305337" z3="2.21996262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65017655" y3="0.28629622" z3="3.35362269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43388521" y3="-3.58731272" z3="8.20569607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37383252" y3="-1.38586039" z3="7.32700257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03188047" y3="-0.53011619" z3="7.1419946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17083069" y3="-2.16457382" z3="8.60360617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.9944181" y3="0.83985111" z3="11.24931297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39687611" y3="1.12108565" z3="12.13791409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52812757" y3="-0.09761255" z3="11.49172962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.75574728" y3="1.62641531" z3="11.09371579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11394697" y3="0.65956509" z3="10.01613845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74383887" y3="0.38583242" z3="9.15428375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.60529166" y3="1.60513575" z3="9.76009071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05310197" y3="-0.41998021" z3="10.18582274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.51605866" y3="-1.40806736" z3="10.34281571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45062649" y3="-0.20019287" z3="11.09468764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04898649" y3="-0.48281472" z3="9.03730255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.46894703" y3="0.54248963" z3="8.59591061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47696737" y3="-1.46823075" z3="8.96221697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5442,-4.5705,7.5218;-4.1764,-3.8614,6.762;-5.4108,-5.1125,7.101;-3.7279,-5.2877,7.7087;-4.9222,-3.8262,8.7999;-5.3566,-4.5293,9.5378;-5.7052,-3.0776,8.5745;-3.7371,-3.1178,9.4556;-2.9686,-3.8577,9.7393;-4.0809,-2.5911,10.3674;-1.9281,-2.4752,8.0149;-.2651,-1.626,6.3335;-.51,-2.4562,5.6335;.6617,-1.9582,6.8489;.0607,-.3681,5.5277;.2849,.4436,6.2416;-.8381,-.0593,4.9558;1.2321,-.541,4.5635;1.0261,-1.384,3.8727;2.1326,-.8309,5.1397;1.5459,.7118,3.7455;1.7441,1.5514,4.4377;.6485,1.0013,3.1655;2.7305,.5416,2.7963;2.5462,-.2746,2.0735;2.9311,1.4631,2.22;3.6502,.2863,3.3536;-1.4339,-3.5873,8.2057;-1.3738,-1.3859,7.327;-2.0319,-.5301,7.142;-3.1708,-2.1646,8.6036;-2.9944,.8399,11.2493;-2.3969,1.1211,12.1379;-3.5281,-.0976,11.4917;-3.7557,1.6264,11.0937;-2.1139,.6596,10.0161;-2.7438,.3858,9.1543;-1.6053,1.6051,9.7601;-1.0531,-.42,10.1858;-1.5161,-1.4081,10.3428;-.4506,-.2002,11.0947;-.049,-.4828,9.0373;.4689,.5425,8.5959;.477,-1.4682,8.9622;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087280756</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">0.002064439318 0.000247868029 0.026045693366 0.008736225900</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="126">-0.010736663 -0.000026754 0.000092299 0.000194270 0.000308878 0.000405562 0.000749187 0.000844932 0.001276007 0.001540974 0.001658011 0.002149903 0.002720679 0.003068101 0.003285051 0.004218781 0.005026060 0.005852856 0.006911284 0.007976795 0.009346955 0.010481011 0.012922697 0.014257736 0.020588933 0.020728211 0.025781833 0.026667786 0.028820624 0.029408632 0.030248399 0.033885336 0.034567983 0.037500552 0.038758263 0.040422309 0.042997478 0.044830525 0.046984536 0.049443582 0.050819476 0.052308984 0.058616839 0.059052001 0.060698715 0.065001620 0.066604763 0.068119227 0.071023599 0.074791854 0.076798346 0.078213475 0.079070606 0.080414752 0.082404510 0.084644006 0.085088043 0.098582929 0.101334158 0.105346275 0.111114873 0.112102780 0.113487935 0.115554401 0.118909908 0.124223528 0.130438506 0.134386012 0.143638213 0.145312091 0.147548985 0.155186718 0.156352826 0.164584697 0.169462205 0.179158877 0.187701773 0.189584705 0.194305070 0.204528838 0.211757537 0.213203503 0.234633697 0.237015112 0.263111471 0.273223826 0.310710050 0.344423787 0.358740914 0.420943602 0.426588005 0.493609898 0.535832096 0.550185183 0.585805024 0.598298883 0.614050137 0.643712281 0.745434744 0.752508444 0.758497675 0.758721706 0.767629098 0.772532144 0.783974776 0.786727038 0.789723630 0.792472338 0.795353747 0.807512719 0.824163308 0.825774194 0.829822391 0.839514195 0.858142157 0.876165034 0.877699536 0.884649418 0.893982569 0.907742037 0.922210170 0.925400303 0.939032533 0.974445712 1.379189621 1.589887951</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.55381875" y3="-4.58132662" z3="7.5366733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19573017" y3="-3.87587405" z3="6.76788367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4213069" y3="-5.1321627" z3="7.12706417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73114152" y3="-5.29241768" z3="7.72372932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92578337" y3="-3.82841057" z3="8.81148199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35536347" y3="-4.52680165" z3="9.55690267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71106229" y3="-3.08216468" z3="8.58510891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.737549" y3="-3.11463547" z3="9.45595117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96763157" y3="-3.85258062" z3="9.7410362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07673352" y3="-2.58170812" z3="10.36608397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9322535" y3="-2.47923755" z3="8.00781085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26798231" y3="-1.62936863" z3="6.3261499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51313732" y3="-2.45769982" z3="5.62398887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65858058" y3="-1.96274787" z3="6.841039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05783422" y3="-0.36925052" z3="5.52388318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.2777085" y3="0.44139231" z3="6.24033236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83948172" y3="-0.06141141" z3="4.94935254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23361505" y3="-0.53666597" z3="4.56407749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03370162" y3="-1.37917189" z3="3.87102124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.1324859" y3="-0.82396246" z3="5.14374406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54607837" y3="0.71876884" z3="3.74986678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.7351006" y3="1.55824523" z3="4.44463092">
                           <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="2.73790139" y3="0.55653019" z3="2.80832822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56314857" y3="-0.25962917" z3="2.08320873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.9371932" y3="1.47992278" z3="2.23460986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65518838" y3="0.30577051" z3="3.37170841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43855847" y3="-3.59161939" z3="8.20068639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.3766652" y3="-1.39023466" z3="7.32020067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03388992" y3="-0.5336628" z3="7.13619266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17542277" y3="-2.16727302" z3="8.59446282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98845174" y3="0.84648661" z3="11.23927368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39120046" y3="1.12622182" z3="12.12742845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.525321" y3="-0.08965722" z3="11.48054805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74707334" y3="1.63607862" z3="11.08380057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10579583" y3="0.66270101" z3="10.00713036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73485845" y3="0.39553667" z3="9.14195313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58900377" y3="1.60584691" z3="9.75515413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05433665" y3="-0.42546725" z3="10.17821784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52596644" y3="-1.40933466" z3="10.33485311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45152746" y3="-0.21080982" z3="11.08825511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04892492" y3="-0.49784154" z3="9.03185326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47957396" y3="0.52177556" z3="8.59158457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46836338" y3="-1.48705768" z3="8.96073805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5538,-4.5813,7.5367;-4.1957,-3.8759,6.7679;-5.4213,-5.1322,7.1271;-3.7311,-5.2924,7.7237;-4.9258,-3.8284,8.8115;-5.3554,-4.5268,9.5569;-5.7111,-3.0822,8.5851;-3.7375,-3.1146,9.456;-2.9676,-3.8526,9.741;-4.0767,-2.5817,10.3661;-1.9323,-2.4792,8.0078;-.268,-1.6294,6.3261;-.5131,-2.4577,5.624;.6586,-1.9627,6.841;.0578,-.3693,5.5239;.2777,.4414,6.2403;-.8395,-.0614,4.9494;1.2336,-.5367,4.5641;1.0337,-1.3792,3.871;2.1325,-.824,5.1437;1.5461,.7188,3.7499;1.7351,1.5582,4.4446;.6511,1.0043,3.1644;2.7379,.5565,2.8083;2.5631,-.2596,2.0832;2.9372,1.4799,2.2346;3.6552,.3058,3.3717;-1.4386,-3.5916,8.2007;-1.3767,-1.3902,7.3202;-2.0339,-.5337,7.1362;-3.1754,-2.1673,8.5945;-2.9885,.8465,11.2393;-2.3912,1.1262,12.1274;-3.5253,-.0897,11.4805;-3.7471,1.6361,11.0838;-2.1058,.6627,10.0071;-2.7349,.3955,9.142;-1.589,1.6058,9.7552;-1.0543,-.4255,10.1782;-1.526,-1.4093,10.3349;-.4515,-.2108,11.0883;-.0489,-.4978,9.0319;.4796,.5218,8.5916;.4684,-1.4871,8.9607;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087308266</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">0.000652334575 0.000186998306 0.025945521212 0.008721412552</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="126">-0.010737533 -0.000055517 0.000093050 0.000202798 0.000311085 0.000411476 0.000748912 0.000872376 0.001282466 0.001544584 0.001657969 0.002149990 0.002755397 0.003069576 0.003301299 0.004238926 0.005027387 0.005864100 0.006915580 0.007978115 0.009352371 0.010481147 0.012924220 0.014258400 0.020589096 0.020728412 0.025782257 0.026667796 0.028824573 0.029408758 0.030248555 0.033889668 0.034569443 0.037500595 0.038765657 0.040424807 0.042997477 0.044832405 0.046985602 0.049448235 0.050819332 0.052319546 0.058616453 0.059052987 0.060697648 0.065001504 0.066604690 0.068119260 0.071023981 0.074792070 0.076797924 0.078214025 0.079070551 0.080415439 0.082410227 0.084644037 0.085089924 0.098584198 0.101334487 0.105351627 0.111116617 0.112102774 0.113488879 0.115554359 0.118910340 0.124223478 0.130438606 0.134386385 0.143646486 0.145312398 0.147549759 0.155186676 0.156356189 0.164584618 0.169466848 0.179160270 0.187702372 0.189584785 0.194320848 0.204539813 0.211758597 0.213215999 0.234654708 0.237015453 0.263107295 0.273254966 0.310711142 0.344455779 0.358748482 0.420957576 0.426588183 0.493616868 0.535886303 0.550189481 0.585807161 0.598310519 0.614063682 0.643715359 0.745437534 0.752508976 0.758500859 0.758721711 0.767629485 0.772548353 0.783976213 0.786727174 0.789724023 0.792504398 0.795377999 0.807544965 0.824166013 0.825777334 0.829823646 0.839515935 0.858144479 0.876166012 0.877703877 0.884649476 0.893984920 0.907742518 0.922225538 0.925400578 0.939033139 0.974474618 1.379208018 1.589915140</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="-4.55719001" y3="-4.59471275" z3="7.54705554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19325877" y3="-3.89518505" z3="6.77706456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42692947" y3="-5.14022979" z3="7.13799466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74084054" y3="-5.31077286" z3="7.7368428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92600402" y3="-3.83525067" z3="8.81887162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35528515" y3="-4.52955535" z3="9.56799622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71049322" y3="-3.08900838" z3="8.59047607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73654781" y3="-3.11940326" z3="9.45832337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96483212" y3="-3.85594261" z3="9.74224172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07377887" y3="-2.58551326" z3="10.36850671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93751479" y3="-2.48388487" z3="8.00215827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27532655" y3="-1.63105853" z3="6.31979943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52245381" y3="-2.45702323" z3="5.61562142">
                           <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="a15" x3="0.05119238" y3="-0.36873817" z3="5.52098507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26854811" y3="0.44044582" z3="6.23982698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84481573" y3="-0.06043713" z3="4.94439695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23044024" y3="-0.53269479" z3="4.56481301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03282572" y3="-1.37234581" z3="3.86732357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12696813" y3="-0.82287278" z3="5.14718365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54717539" y3="0.72652789" z3="3.75741127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73324089" y3="1.56310904" z3="4.45686194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6550559" y3="1.01513626" z3="3.16845479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.74391766" y3="0.56793762" z3="2.82144508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.5721502" y3="-0.24459834" z3="2.09112562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.94716757" y3="1.49445248" z3="2.25355424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65822611" y3="0.31333269" z3="3.38867492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.4449739" y3="-3.59717762" z3="8.18939724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38191665" y3="-1.39371964" z3="7.31639729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03903499" y3="-0.53629142" z3="7.13554972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17836817" y3="-2.17230717" z3="8.59414659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.97912942" y3="0.8634988" z3="11.22843256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38006242" y3="1.13578742" z3="12.11878621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52831827" y3="-0.06578489" z3="11.46931072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.72770294" y3="1.66202414" z3="11.07001852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.09738832" y3="0.6679295" z3="9.99834149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72887093" y3="0.40430936" z3="9.13458316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57241674" y3="1.60464077" z3="9.74294886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05533807" y3="-0.42898737" z3="10.17269722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.53561568" y3="-1.40849663" z3="10.3304067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.4516465" y3="-0.21774302" z3="11.08279431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04931337" y3="-0.51130721" z3="9.02729877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48830068" y3="0.5038269" z3="8.58663519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46032015" y3="-1.5055434" z3="8.95706037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5572,-4.5947,7.5471;-4.1933,-3.8952,6.7771;-5.4269,-5.1402,7.138;-3.7408,-5.3108,7.7368;-4.926,-3.8353,8.8189;-5.3553,-4.5296,9.568;-5.7105,-3.089,8.5905;-3.7365,-3.1194,9.4583;-2.9648,-3.8559,9.7422;-4.0738,-2.5855,10.3685;-1.9375,-2.4839,8.0022;-.2753,-1.6311,6.3198;-.5225,-2.457,5.6156;.6515,-1.967,6.8326;.0512,-.3687,5.521;.2685,.4404,6.2398;-.8448,-.0604,4.9444;1.2304,-.5327,4.5648;1.0328,-1.3723,3.8673;2.127,-.8229,5.1472;1.5472,.7265,3.7574;1.7332,1.5631,4.4569;.6551,1.0151,3.1685;2.7439,.5679,2.8214;2.5722,-.2446,2.0911;2.9472,1.4945,2.2536;3.6582,.3133,3.3887;-1.445,-3.5972,8.1894;-1.3819,-1.3937,7.3164;-2.039,-.5363,7.1355;-3.1784,-2.1723,8.5941;-2.9791,.8635,11.2284;-2.3801,1.1358,12.1188;-3.5283,-.0658,11.4693;-3.7277,1.662,11.07;-2.0974,.6679,9.9983;-2.7289,.4043,9.1346;-1.5724,1.6046,9.7429;-1.0553,-.429,10.1727;-1.5356,-1.4085,10.3304;-.4516,-.2177,11.0828;-.0493,-.5113,9.0273;.4883,.5038,8.5866;.4603,-1.5055,8.9571;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603084968870</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">0.000909438467 0.000216225203 0.031179919888 0.008701358160</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="126">-0.010751956 -0.000221826 -0.000019527 0.000154206 0.000298042 0.000370718 0.000394308 0.000744718 0.001308363 0.001437187 0.001607861 0.001962805 0.002835925 0.003070142 0.003293749 0.004339958 0.005028954 0.005875716 0.006950897 0.007976178 0.009355870 0.010486623 0.012924076 0.014255888 0.020586718 0.020730320 0.025782561 0.026667489 0.028859237 0.029409679 0.030249289 0.033907863 0.034569546 0.037500849 0.038791127 0.040424511 0.042997468 0.044833025 0.046988556 0.049452455 0.050820519 0.052328244 0.058615365 0.059053259 0.060700147 0.064999242 0.066619466 0.068121421 0.071020168 0.074793020 0.076803756 0.078224224 0.079070801 0.080413061 0.082402075 0.084644917 0.085080585 0.098586346 0.101335314 0.105357083 0.111122226 0.112102602 0.113492824 0.115556565 0.118916365 0.124226001 0.130437813 0.134390755 0.143663538 0.145314389 0.147555516 0.155186994 0.156347977 0.164584414 0.169481619 0.179164112 0.187744114 0.189585563 0.194342610 0.204579919 0.211697991 0.213271028 0.234802057 0.236971384 0.263085247 0.273261131 0.310708707 0.344521176 0.358793066 0.420984453 0.426587842 0.493630944 0.535989052 0.550192697 0.585817360 0.598334542 0.614092018 0.643724464 0.745444601 0.752512780 0.758503792 0.758721824 0.767633883 0.772572596 0.783980968 0.786728634 0.789724497 0.792566744 0.795384927 0.807527242 0.824172550 0.825779627 0.829824602 0.839528743 0.858145815 0.876169450 0.877691605 0.884649310 0.893985644 0.907750857 0.922219862 0.925401619 0.939033030 0.974542393 1.379181618 1.589937322</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="-4.56150699" y3="-4.59151978" z3="7.53835793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.20317368" y3="-3.88633433" z3="6.76916223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.43133862" y3="-5.14011382" z3="7.13000327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74014946" y3="-5.30487218" z3="7.7236336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92910308" y3="-3.83880228" z3="8.81450088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35932235" y3="-4.53674157" z3="9.55989482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71257714" y3="-3.09009871" z3="8.59017137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73795498" y3="-3.12880576" z3="9.45762072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96854781" y3="-3.86880072" z3="9.73875814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07365915" y3="-2.59758249" z3="10.37012562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93592563" y3="-2.49280577" z3="8.005416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27354435" y3="-1.63779115" z3="6.32267649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51628948" y3="-2.46587127" z3="5.6194077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65479449" y3="-1.96807675" z3="6.83630204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.04680697" y3="-0.37475104" z3="5.52278842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.25665746" y3="0.43690074" z3="6.24106614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84961995" y3="-0.07352688" z3="4.94326627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23013352" y3="-0.53137855" z3="4.57056316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.04249187" y3="-1.37503308" z3="3.87549937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12729614" y3="-0.81089849" z3="5.15645238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.53695565" y3="0.7275107" z3="3.75982853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.71125903" y3="1.56837046" z3="4.45677389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64441221" y3="1.0043087" z3="3.16662699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73879671" y3="0.57810291" z3="2.82902263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.5800969" y3="-0.24050761" z3="2.10313897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93237745" y3="1.50307187" z3="2.25644139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65376166" y3="0.33851863" z3="3.40056507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44260533" y3="-3.6059408" z3="8.19551546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38199085" y3="-1.40321335" z3="7.31787179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03923678" y3="-0.5458021" z3="7.13787016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17679805" y3="-2.18016628" z3="8.59691888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.9676726" y3="0.88326186" z3="11.22229103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.36481897" y3="1.16696734" z3="12.10527764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51658721" y3="-0.04171469" z3="11.47740664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.71573018" y3="1.68071493" z3="11.05759449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.08968158" y3="0.67178277" z3="9.99129055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72377795" y3="0.40434863" z3="9.12967459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.55914623" y3="1.60420937" z3="9.72786809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05381984" y3="-0.4294425" z3="10.17324841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.53984072" y3="-1.40560311" z3="10.33400981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45140404" y3="-0.21694857" z3="11.08403203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04516082" y3="-0.5225442" z3="9.03109705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49974402" y3="0.48693755" z3="8.58728312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45703788" y3="-1.51993124" z3="8.96505916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5615,-4.5915,7.5384;-4.2032,-3.8863,6.7692;-5.4313,-5.1401,7.13;-3.7401,-5.3049,7.7236;-4.9291,-3.8388,8.8145;-5.3593,-4.5367,9.5599;-5.7126,-3.0901,8.5902;-3.738,-3.1288,9.4576;-2.9685,-3.8688,9.7388;-4.0737,-2.5976,10.3701;-1.9359,-2.4928,8.0054;-.2735,-1.6378,6.3227;-.5163,-2.4659,5.6194;.6548,-1.9681,6.8363;.0468,-.3748,5.5228;.2567,.4369,6.2411;-.8496,-.0735,4.9433;1.2301,-.5314,4.5706;1.0425,-1.375,3.8755;2.1273,-.8109,5.1565;1.537,.7275,3.7598;1.7113,1.5684,4.4568;.6444,1.0043,3.1666;2.7388,.5781,2.829;2.5801,-.2405,2.1031;2.9324,1.5031,2.2564;3.6538,.3385,3.4006;-1.4426,-3.6059,8.1955;-1.382,-1.4032,7.3179;-2.0392,-.5458,7.1379;-3.1768,-2.1802,8.5969;-2.9677,.8833,11.2223;-2.3648,1.167,12.1053;-3.5166,-.0417,11.4774;-3.7157,1.6807,11.0576;-2.0897,.6718,9.9913;-2.7238,.4043,9.1297;-1.5591,1.6042,9.7279;-1.0538,-.4294,10.1732;-1.5398,-1.4056,10.334;-.4514,-.2169,11.084;-.0452,-.5225,9.0311;.4997,.4869,8.5873;.457,-1.5199,8.9651;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603083137599</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">0.000913623026 0.000236727586 0.032894180554 0.008701863237</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="126">-0.010764169 -0.000146952 0.000029099 0.000147132 0.000299186 0.000353006 0.000430115 0.000720001 0.001314739 0.001430116 0.001604449 0.001965069 0.002885185 0.003071460 0.003293579 0.004391853 0.005020160 0.005883137 0.006939977 0.007976849 0.009359297 0.010486068 0.012924852 0.014257549 0.020587891 0.020732189 0.025787313 0.026667712 0.028885919 0.029412407 0.030250821 0.033921073 0.034571498 0.037501032 0.038809382 0.040426531 0.042997460 0.044832893 0.046989643 0.049456739 0.050820400 0.052336700 0.058616032 0.059053596 0.060704161 0.065008427 0.066620180 0.068124007 0.071020062 0.074793122 0.076810037 0.078225655 0.079071266 0.080417974 0.082406857 0.084645428 0.085080469 0.098588013 0.101335987 0.105361633 0.111125178 0.112103543 0.113493931 0.115559348 0.118917298 0.124226315 0.130438377 0.134396991 0.143675195 0.145317362 0.147559192 0.155187445 0.156349506 0.164586057 0.169499092 0.179169365 0.187753746 0.189591702 0.194361034 0.204588335 0.211714007 0.213302167 0.234896428 0.236980417 0.263090932 0.273278629 0.310716895 0.344560721 0.358805633 0.421006084 0.426587390 0.493671911 0.536096024 0.550196910 0.585834130 0.598359531 0.614154940 0.643731418 0.745451125 0.752515559 0.758510910 0.758722928 0.767637426 0.772606022 0.783998444 0.786734124 0.789739537 0.792645726 0.795399329 0.807551402 0.824190660 0.825782011 0.829826577 0.839534608 0.858147111 0.876171288 0.877692509 0.884651397 0.893988874 0.907757860 0.922229056 0.925409878 0.939034042 0.974732352 1.379184762 1.590085996</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="-4.55045898" y3="-4.58830176" z3="7.52793917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18736801" y3="-3.88017604" z3="6.7643543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41815472" y3="-5.13378339" z3="7.11226781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73130511" y3="-5.30334343" z3="7.7137993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92445834" y3="-3.84124453" z3="8.80558052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35645958" y3="-4.54289711" z3="9.54631651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70831139" y3="-3.09309592" z3="8.5810793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73752441" y3="-3.13131532" z3="9.45645455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96758955" y3="-3.87064031" z3="9.73783378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07831487" y3="-2.60452294" z3="10.36952252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93362847" y3="-2.48754759" z3="8.01041746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2726458" y3="-1.63233593" z3="6.32833624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51711528" y3="-2.4600768" z3="5.62526323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65496535" y3="-1.96472192" z3="6.84196032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05079415" y3="-0.37051595" z3="5.5277232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26992766" y3="0.43938366" z3="6.24524445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84709315" y3="-0.06311298" z3="4.95372109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22676998" y3="-0.53519653" z3="4.56778619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02622965" y3="-1.37488321" z3="3.87133501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12502951" y3="-0.82572069" z3="5.14697531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54132483" y3="0.72316712" z3="3.75874182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73326052" y3="1.55925884" z3="4.45700542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64646005" y3="1.01356513" z3="3.17526745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73182889" y3="0.56180918" z3="2.81548783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55401175" y3="-0.25049848" z3="2.08667584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93329631" y3="1.48733991" z3="2.24601664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64890286" y3="0.30562445" z3="3.37687529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.4386644" y3="-3.60018286" z3="8.19909506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.3806713" y3="-1.3965932" z3="7.32366047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03897962" y3="-0.54016065" z3="7.14280009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17504261" y3="-2.17779993" z3="8.60209012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.97583935" y3="0.87789849" z3="11.22964876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.37653384" y3="1.15623367" z3="12.11707519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52392706" y3="-0.05000508" z3="11.47614579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.72482608" y3="1.67504039" z3="11.06782655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.0938523" y3="0.67610533" z3="10.00020138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72486771" y3="0.41181237" z3="9.13571053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5657705" y3="1.61122704" z3="9.74324497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05537037" y3="-0.42307277" z3="10.17889527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.53904628" y3="-1.40060968" z3="10.33709554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45337852" y3="-0.21167478" z3="11.09010743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04692247" y3="-0.51071214" z3="9.03634638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.49311974" y3="0.50149581" z3="8.59309001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.45983697" y3="-1.50583203" z3="8.96935882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5505,-4.5883,7.5279;-4.1874,-3.8802,6.7644;-5.4182,-5.1338,7.1123;-3.7313,-5.3033,7.7138;-4.9245,-3.8412,8.8056;-5.3565,-4.5429,9.5463;-5.7083,-3.0931,8.5811;-3.7375,-3.1313,9.4565;-2.9676,-3.8706,9.7378;-4.0783,-2.6045,10.3695;-1.9336,-2.4875,8.0104;-.2726,-1.6323,6.3283;-.5171,-2.4601,5.6253;.655,-1.9647,6.842;.0508,-.3705,5.5277;.2699,.4394,6.2452;-.8471,-.0631,4.9537;1.2268,-.5352,4.5678;1.0262,-1.3749,3.8713;2.125,-.8257,5.147;1.5413,.7232,3.7587;1.7333,1.5593,4.457;.6465,1.0136,3.1753;2.7318,.5618,2.8155;2.554,-.2505,2.0867;2.9333,1.4873,2.246;3.6489,.3056,3.3769;-1.4387,-3.6002,8.1991;-1.3807,-1.3966,7.3237;-2.039,-.5402,7.1428;-3.175,-2.1778,8.6021;-2.9758,.8779,11.2296;-2.3765,1.1562,12.1171;-3.5239,-.05,11.4761;-3.7248,1.675,11.0678;-2.0939,.6761,10.0002;-2.7249,.4118,9.1357;-1.5658,1.6112,9.7432;-1.0554,-.4231,10.1789;-1.539,-1.4006,10.3371;-.4534,-.2117,11.0901;-.0469,-.5107,9.0363;.4931,.5015,8.5931;.4598,-1.5058,8.9694;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087633482</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">0.000797507086 0.000135310655 0.025382364347 0.008698804724</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="126">-0.010772368 -0.000092452 -0.000007779 0.000136700 0.000294090 0.000371258 0.000436065 0.000695673 0.001331521 0.001423596 0.001604815 0.001966311 0.002894532 0.003071585 0.003294326 0.004399085 0.005016615 0.005917173 0.006926612 0.007977592 0.009362725 0.010484689 0.012926097 0.014257900 0.020588498 0.020733063 0.025788965 0.026668082 0.028898572 0.029418181 0.030253109 0.033936057 0.034575801 0.037501205 0.038817279 0.040431363 0.042997583 0.044833033 0.046989750 0.049457202 0.050820509 0.052339174 0.058615800 0.059053290 0.060706731 0.065021438 0.066622999 0.068124180 0.071020621 0.074793542 0.076819043 0.078225572 0.079072477 0.080420769 0.082412433 0.084648584 0.085080076 0.098588092 0.101336403 0.105368208 0.111126465 0.112103656 0.113493596 0.115563390 0.118920191 0.124228883 0.130438522 0.134401185 0.143676307 0.145317822 0.147568456 0.155189458 0.156349467 0.164586506 0.169504517 0.179171025 0.187768293 0.189634595 0.194381311 0.204589592 0.211742410 0.213306375 0.234900896 0.236999843 0.263087546 0.273278291 0.310728273 0.344564292 0.358817245 0.421006966 0.426596012 0.493699466 0.536141346 0.550198371 0.585835153 0.598361710 0.614173726 0.643733280 0.745452215 0.752515910 0.758512148 0.758723426 0.767640728 0.772620268 0.783999718 0.786735145 0.789740942 0.792650309 0.795406151 0.807553768 0.824191636 0.825785172 0.829828010 0.839535484 0.858147112 0.876175072 0.877696240 0.884657738 0.894007024 0.907819323 0.922231345 0.925420977 0.939035187 0.975094026 1.379214618 1.590220903</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="-4.54551634" y3="-4.57357912" z3="7.52166798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18175437" y3="-3.86287079" z3="6.76122169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41041922" y3="-5.11951888" z3="7.10185418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72547027" y3="-5.28701669" z3="7.7078995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92511778" y3="-3.83049753" z3="8.79998178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35846048" y3="-4.53464384" z3="9.53769868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70957616" y3="-3.08309838" z3="8.57456693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74096618" y3="-3.12059627" z3="9.45636276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97316663" y3="-3.86019622" z3="9.74301606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0861256" y3="-2.59188435" z3="10.3666421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93054654" y3="-2.4822178" z3="8.01547083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26661268" y3="-1.63361111" z3="6.33266025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.5098716" y3="-2.46457199" z3="5.63302709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66139717" y3="-1.96275395" z3="6.84763529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05450114" y3="-0.37456495" z3="5.52696811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27141832" y3="0.438642" z3="6.24136372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84405256" y3="-0.07160154" z3="4.95182225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23079988" y3="-0.53938951" z3="4.56734609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0348261" y3="-1.38461865" z3="3.87673807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13102195" y3="-0.82069453" z3="5.14755441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.53683036" y3="0.71513353" z3="3.74964964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.72144016" y3="1.55728414" z3="4.44206065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64050331" y3="0.99441657" z3="3.16357798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.72932264" y3="0.55669527" z3="2.80837472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55885444" y3="-0.26204749" z3="2.08542136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.92375264" y3="1.47950214" z3="2.23228725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64780237" y3="0.31224804" z3="3.3722304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.4377144" y3="-3.59449527" z3="8.20740489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37521548" y3="-1.39456514" z3="7.32681134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03313067" y3="-0.5387071" z3="7.14168767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17293769" y3="-2.16905584" z3="8.6036457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98153122" y3="0.85906235" z3="11.23985303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.3816803" y3="1.14229556" z3="12.12626608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52129786" y3="-0.0738037" z3="11.48823788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.73798911" y3="1.64965802" z3="11.07969663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10237842" y3="0.66504242" z3="10.00749841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73466217" y3="0.39304724" z3="9.14674725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.5848527" y3="1.60462427" z3="9.74684377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05198846" y3="-0.42363006" z3="10.18267343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.5247256" y3="-1.40681509" z3="10.34122013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.4494295" y3="-0.20699984" z3="11.09242917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04633884" y3="-0.49940104" z3="9.03651445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48279805" y3="0.51901712" z3="8.59364198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46989846" y3="-1.48983458" z3="8.96610134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5455,-4.5736,7.5217;-4.1818,-3.8629,6.7612;-5.4104,-5.1195,7.1019;-3.7255,-5.287,7.7079;-4.9251,-3.8305,8.8;-5.3585,-4.5346,9.5377;-5.7096,-3.0831,8.5746;-3.741,-3.1206,9.4564;-2.9732,-3.8602,9.743;-4.0861,-2.5919,10.3666;-1.9305,-2.4822,8.0155;-.2666,-1.6336,6.3327;-.5099,-2.4646,5.633;.6614,-1.9628,6.8476;.0545,-.3746,5.527;.2714,.4386,6.2414;-.8441,-.0716,4.9518;1.2308,-.5394,4.5673;1.0348,-1.3846,3.8767;2.131,-.8207,5.1476;1.5368,.7151,3.7496;1.7214,1.5573,4.4421;.6405,.9944,3.1636;2.7293,.5567,2.8084;2.5589,-.262,2.0854;2.9238,1.4795,2.2323;3.6478,.3122,3.3722;-1.4377,-3.5945,8.2074;-1.3752,-1.3946,7.3268;-2.0331,-.5387,7.1417;-3.1729,-2.1691,8.6036;-2.9815,.8591,11.2399;-2.3817,1.1423,12.1263;-3.5213,-.0738,11.4882;-3.738,1.6497,11.0797;-2.1024,.665,10.0075;-2.7347,.393,9.1467;-1.5849,1.6046,9.7468;-1.052,-.4236,10.1827;-1.5247,-1.4068,10.3412;-.4494,-.207,11.0924;-.0463,-.4994,9.0365;.4828,.519,8.5936;.4699,-1.4898,8.9661;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087221416</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">0.000954645973 0.000179470437 0.026925393280 0.008767554067</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="126">-0.010772825 -0.000056508 0.000049676 0.000176881 0.000303963 0.000404827 0.000445894 0.000708858 0.001336899 0.001459685 0.001606852 0.001967182 0.002910373 0.003071733 0.003301556 0.004409821 0.005018712 0.005936149 0.006924908 0.007976848 0.009366533 0.010484395 0.012925949 0.014257982 0.020589487 0.020734131 0.025792109 0.026668079 0.028924298 0.029418110 0.030253237 0.033949151 0.034576347 0.037501548 0.038833152 0.040433365 0.042997607 0.044833414 0.046989878 0.049460233 0.050821030 0.052351119 0.058616125 0.059054017 0.060710642 0.065023870 0.066623833 0.068124447 0.071024093 0.074793503 0.076821099 0.078226240 0.079076473 0.080422307 0.082418362 0.084650091 0.085082375 0.098588537 0.101336486 0.105379632 0.111127397 0.112103931 0.113494198 0.115566722 0.118921139 0.124232142 0.130438566 0.134401389 0.143685894 0.145319427 0.147570704 0.155189385 0.156349405 0.164586744 0.169515416 0.179171027 0.187770978 0.189652116 0.194403523 0.204593043 0.211747343 0.213323121 0.234910763 0.237025662 0.263096791 0.273296130 0.310735567 0.344577957 0.358819354 0.421028301 0.426598035 0.493718865 0.536284825 0.550203965 0.585838880 0.598373607 0.614230681 0.643735644 0.745455307 0.752518245 0.758514288 0.758724048 0.767655204 0.772676317 0.784005123 0.786737648 0.789743436 0.792673417 0.795427246 0.807573051 0.824194869 0.825790333 0.829834636 0.839536330 0.858147207 0.876177532 0.877699079 0.884661555 0.894021028 0.907847519 0.922237022 0.925423902 0.939035553 0.975204440 1.379247217 1.590266388</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="-4.53825085" y3="-4.56309037" z3="7.50327719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17034072" y3="-3.84553643" z3="6.75075618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4026695" y3="-5.10374252" z3="7.07492879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72026051" y3="-5.27994415" z3="7.68590472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9215673" y3="-3.83189959" z3="8.78750143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35886154" y3="-4.5424813" z3="9.51664526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70382854" y3="-3.08129514" z3="8.56628846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7390899" y3="-3.12979768" z3="9.45505252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97277709" y3="-3.87254406" z3="9.7368513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08691488" y3="-2.61001106" z3="10.36935761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92471093" y3="-2.48049151" z3="8.0245298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26346047" y3="-1.62992221" z3="6.34142907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.50538035" y3="-2.4632373" z3="5.64409589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66528283" y3="-1.95611754" z3="6.85708722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05597051" y3="-0.37283103" z3="5.53192068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27718257" y3="0.44184093" z3="6.24351144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84459198" y3="-0.06972539" z3="4.9598811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22756902" y3="-0.54317094" z3="4.56751379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0253249" y3="-1.3896466" z3="3.87986934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12971776" y3="-0.82642391" z3="5.14432554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.53455326" y3="0.70830124" z3="3.74499616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.72778988" y3="1.55156805" z3="4.4341955">
                           <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="2.72054921" y3="0.54105775" z3="2.79686612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.54069252" y3="-0.27833027" z3="2.07651681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.91691571" y3="1.46174951" z3="2.21778204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64122905" y3="0.29209128" z3="3.35569682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.42843709" y3="-3.59165726" z3="8.21735378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37264951" y3="-1.39117094" z3="7.33473631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03235352" y3="-0.53681569" z3="7.14911125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16765731" y3="-2.17058431" z3="8.61313578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98777781" y3="0.85635592" z3="11.2478261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39043264" y3="1.14046481" z3="12.13457539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52275947" y3="-0.07957792" z3="11.49293094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74780248" y3="1.64388804" z3="11.08989443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10514531" y3="0.67036721" z3="10.01604776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.733857" y3="0.39969417" z3="9.1516534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59006745" y3="1.61373225" z3="9.76138894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05143885" y3="-0.41514356" z3="10.18969207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52135929" y3="-1.39938587" z3="10.34802605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44919298" y3="-0.19724273" z3="11.09915696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04588577" y3="-0.48754636" z3="9.04356003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47811781" y3="0.53244595" z3="8.59883222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47448208" y3="-1.47542572" z3="8.97413881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5383,-4.5631,7.5033;-4.1703,-3.8455,6.7508;-5.4027,-5.1037,7.0749;-3.7203,-5.2799,7.6859;-4.9216,-3.8319,8.7875;-5.3589,-4.5425,9.5166;-5.7038,-3.0813,8.5663;-3.7391,-3.1298,9.4551;-2.9728,-3.8725,9.7369;-4.0869,-2.61,10.3694;-1.9247,-2.4805,8.0245;-.2635,-1.6299,6.3414;-.5054,-2.4632,5.6441;.6653,-1.9561,6.8571;.056,-.3728,5.5319;.2772,.4418,6.2435;-.8446,-.0697,4.9599;1.2276,-.5432,4.5675;1.0253,-1.3896,3.8799;2.1297,-.8264,5.1443;1.5346,.7083,3.745;1.7278,1.5516,4.4342;.6358,.9906,3.1635;2.7205,.5411,2.7969;2.5407,-.2783,2.0765;2.9169,1.4617,2.2178;3.6412,.2921,3.3557;-1.4284,-3.5917,8.2174;-1.3726,-1.3912,7.3347;-2.0324,-.5368,7.1491;-3.1677,-2.1706,8.6131;-2.9878,.8564,11.2478;-2.3904,1.1405,12.1346;-3.5228,-.0796,11.4929;-3.7478,1.6439,11.0899;-2.1051,.6704,10.016;-2.7339,.3997,9.1517;-1.5901,1.6137,9.7614;-1.0514,-.4151,10.1897;-1.5214,-1.3994,10.348;-.4492,-.1972,11.0992;-.0459,-.4875,9.0436;.4781,.5324,8.5988;.4745,-1.4754,8.9741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603086639937</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">0.000709656548 0.000143004223 0.031059460217 0.008767973417</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="126">-0.010773074 -0.000046860 0.000066578 0.000178311 0.000305968 0.000401752 0.000446494 0.000707813 0.001337185 0.001463916 0.001607012 0.001967695 0.002906641 0.003073622 0.003314463 0.004413418 0.005021822 0.005951324 0.006925882 0.007976986 0.009368245 0.010484811 0.012925991 0.014258098 0.020590973 0.020734631 0.025794536 0.026668092 0.028954650 0.029419589 0.030253817 0.033953610 0.034576764 0.037501747 0.038851123 0.040434060 0.042997613 0.044833805 0.046989985 0.049463951 0.050821153 0.052365472 0.058616939 0.059055143 0.060710742 0.065024801 0.066624742 0.068124416 0.071025304 0.074793615 0.076821595 0.078227417 0.079078170 0.080423939 0.082421642 0.084650295 0.085083304 0.098588635 0.101336866 0.105386575 0.111127515 0.112103886 0.113495474 0.115567471 0.118921584 0.124232397 0.130439184 0.134401451 0.143702031 0.145321620 0.147571023 0.155191072 0.156349334 0.164586932 0.169521470 0.179171348 0.187771415 0.189656082 0.194413482 0.204597841 0.211746448 0.213330219 0.234908738 0.237041552 0.263102396 0.273313018 0.310736714 0.344585009 0.358825811 0.421034138 0.426598330 0.493725203 0.536384297 0.550205773 0.585839117 0.598375314 0.614289726 0.643736714 0.745455827 0.752524278 0.758518449 0.758724122 0.767657975 0.772712175 0.784005661 0.786740448 0.789743897 0.792678636 0.795442399 0.807588301 0.824195233 0.825791463 0.829835300 0.839536306 0.858147754 0.876177864 0.877704451 0.884662276 0.894032715 0.907850239 0.922242038 0.925424365 0.939039897 0.975237381 1.379276637 1.590274134</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="-4.54634812" y3="-4.57340178" z3="7.52423169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18163617" y3="-3.8644879" z3="6.7623247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4128662" y3="-5.11832163" z3="7.10598825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72773385" y3="-5.2884838" z3="7.71096765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92336451" y3="-3.82782364" z3="8.8018554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35659311" y3="-4.53024267" z3="9.54117853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70707828" y3="-3.07988691" z3="8.57637557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7378299" y3="-3.11809825" z3="9.45550884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96901816" y3="-3.8574888" z3="9.73957952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0808758" y3="-2.5903355" z3="10.3670698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92941261" y3="-2.47668439" z3="8.01385189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26678026" y3="-1.62756368" z3="6.33136509">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.6600565" y3="-1.95966353" z3="6.84665033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05857848" y3="-0.36912499" z3="5.52623967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28104424" y3="0.44263971" z3="6.24066175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83973344" y3="-0.06121374" z3="4.953271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23162281" y3="-0.54029115" z3="4.56375722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.0278796" y3="-1.38330182" z3="3.87238333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13139689" y3="-0.82909925" z3="5.14145129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54512158" y3="0.71326469" z3="3.74691951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73951415" y3="1.55303958" z3="4.43991212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64891712" y3="1.00107389" z3="3.16431343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73289034" y3="0.54574798" z3="2.80122443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55223478" y3="-0.27024237" z3="2.07731196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93372654" y3="1.46802166" z3="2.22615978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65128244" y3="0.29166423" z3="3.36145345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43462196" y3="-3.58851491" z3="8.20621728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37542968" y3="-1.38763651" z3="7.32514622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03364486" y3="-0.53201065" z3="7.14016783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17242441" y3="-2.16592135" z3="8.60167005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99067609" y3="0.84337488" z3="11.24786092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39200953" y3="1.127118" z3="12.13407849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52286426" y3="-0.09440983" z3="11.49244339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.75310329" y3="1.62921781" z3="11.09295857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11093256" y3="0.66173428" z3="10.01361101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74126604" y3="0.38967995" z3="9.15102591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59987261" y3="1.60687005" z3="9.75841228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05295692" y3="-0.42032659" z3="10.18311472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.51853413" y3="-1.40687338" z3="10.34051259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44976786" y3="-0.20203814" z3="11.09192498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04918234" y3="-0.48655697" z3="9.03497651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47184433" y3="0.53634913" z3="8.59342484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47374755" y3="-1.47288477" z3="8.96183042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5463,-4.5734,7.5242;-4.1816,-3.8645,6.7623;-5.4129,-5.1183,7.106;-3.7277,-5.2885,7.711;-4.9234,-3.8278,8.8019;-5.3566,-4.5302,9.5412;-5.7071,-3.0799,8.5764;-3.7378,-3.1181,9.4555;-2.969,-3.8575,9.7396;-4.0809,-2.5903,10.3671;-1.9294,-2.4767,8.0139;-.2668,-1.6276,6.3314;-.5117,-2.4575,5.631;.6601,-1.9597,6.8467;.0586,-.3691,5.5262;.281,.4426,6.2407;-.8397,-.0612,4.9533;1.2316,-.5403,4.5638;1.0279,-1.3833,3.8724;2.1314,-.8291,5.1415;1.5451,.7133,3.7469;1.7395,1.553,4.4399;.6489,1.0011,3.1643;2.7329,.5457,2.8012;2.5522,-.2702,2.0773;2.9337,1.468,2.2262;3.6513,.2917,3.3615;-1.4346,-3.5885,8.2062;-1.3754,-1.3876,7.3251;-2.0336,-.532,7.1402;-3.1724,-2.1659,8.6017;-2.9907,.8434,11.2479;-2.392,1.1271,12.1341;-3.5229,-.0944,11.4924;-3.7531,1.6292,11.093;-2.1109,.6617,10.0136;-2.7413,.3897,9.151;-1.5999,1.6069,9.7584;-1.053,-.4203,10.1831;-1.5185,-1.4069,10.3405;-.4498,-.202,11.0919;-.0492,-.4866,9.035;.4718,.5363,8.5934;.4737,-1.4729,8.9618;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603089481133</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">0.000374777585 0.000075572636 0.027696455859 0.008672124028</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="126">-0.010774152 -0.000022511 0.000093417 0.000173138 0.000281112 0.000336073 0.000426238 0.000701121 0.001338611 0.001486896 0.001606938 0.001966648 0.002885511 0.003076728 0.003328517 0.004393056 0.005014923 0.005975923 0.006929547 0.007977442 0.009372982 0.010485205 0.012925755 0.014258217 0.020592619 0.020735980 0.025797040 0.026668122 0.028989707 0.029421665 0.030254670 0.033963638 0.034578624 0.037501947 0.038885262 0.040437971 0.042997611 0.044838203 0.046990304 0.049468695 0.050820622 0.052387921 0.058615977 0.059056701 0.060712186 0.065024950 0.066622420 0.068124052 0.071025326 0.074794177 0.076820795 0.078228552 0.079078042 0.080425854 0.082429796 0.084650398 0.085087377 0.098589194 0.101337756 0.105401536 0.111127448 0.112104003 0.113495574 0.115568550 0.118923240 0.124233073 0.130438966 0.134401260 0.143727819 0.145322080 0.147572198 0.155189936 0.156350038 0.164586799 0.169526206 0.179170831 0.187771028 0.189658525 0.194431738 0.204626953 0.211753032 0.213336981 0.234907487 0.237040310 0.263098553 0.273328550 0.310737960 0.344596055 0.358859432 0.421039316 0.426599407 0.493732190 0.536575915 0.550208888 0.585839206 0.598376547 0.614364166 0.643736278 0.745457942 0.752530542 0.758525095 0.758724651 0.767663231 0.772763856 0.784005419 0.786741673 0.789744644 0.792681129 0.795477776 0.807647978 0.824195030 0.825795149 0.829837042 0.839536311 0.858148021 0.876177799 0.877720060 0.884662895 0.894041240 0.907850077 0.922254145 0.925424493 0.939040076 0.975301463 1.379370508 1.590290603</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="-4.54063057" y3="-4.56832447" z3="7.52038008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18056107" y3="-3.85593592" z3="6.75921291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40470791" y3="-5.11750445" z3="7.10205813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71741888" y3="-5.27911912" z3="7.70536188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92070729" y3="-3.82672451" z3="8.79940597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35168152" y3="-4.53234756" z3="9.53712524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70723739" y3="-3.08108207" z3="8.57519102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73768912" y3="-3.11444451" z3="9.45516834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96768118" y3="-3.85241243" z3="9.73997792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08318928" y3="-2.58789775" z3="10.36652201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92973153" y3="-2.46920114" z3="8.01485156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26977846" y3="-1.62300906" z3="6.33031833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51759943" y3="-2.45226475" z3="5.63009744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65578007" y3="-1.95896183" z3="6.84553351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06056222" y3="-0.36628039" z3="5.52442917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28811758" y3="0.4447392" z3="6.23811882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83701283" y3="-0.0540004" z3="4.95264955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23106882" y3="-0.544557" z3="4.5600344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02010089" y3="-1.38514745" z3="3.86777311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12965805" y3="-0.84098498" z3="5.13585896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.55301991" y3="0.70771156" z3="3.74445424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.75607895" y3="1.54487556" z3="4.43826616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.65784075" y3="1.00388924" z3="3.16437948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73715563" y3="0.5314658" z3="2.79576748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.54793641" y3="-0.28204055" z3="2.07116379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.94442692" y3="1.4527929" z3="2.22153139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.6547142" y3="0.26886008" z3="3.35343638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.4332979" y3="-3.58020492" z3="8.20711302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37735217" y3="-1.38014941" z3="7.3248035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.036682" y3="-0.52576467" z3="7.13809604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17307136" y3="-2.16043829" z3="8.6028292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99550281" y3="0.82791037" z3="11.26282967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.3943519" y3="1.11314184" z3="12.14779072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5187534" y3="-0.11554107" z3="11.5069296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.76533344" y3="1.6078341" z3="11.11442775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12202247" y3="0.65724699" z3="10.02297448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75543716" y3="0.38021193" z3="9.16482885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.62224349" y3="1.60715027" z3="9.76561753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.0521984" y3="-0.41479912" z3="10.18382086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50660416" y3="-1.4069975" z3="10.34022499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44664724" y3="-0.19333109" z3="11.09040044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.0535328" y3="-0.46652551" z3="9.03028071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.45278494" y3="0.56404558" z3="8.58847285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48104998" y3="-1.44649605" z3="8.95186548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5406,-4.5683,7.5204;-4.1806,-3.8559,6.7592;-5.4047,-5.1175,7.1021;-3.7174,-5.2791,7.7054;-4.9207,-3.8267,8.7994;-5.3517,-4.5323,9.5371;-5.7072,-3.0811,8.5752;-3.7377,-3.1144,9.4552;-2.9677,-3.8524,9.74;-4.0832,-2.5879,10.3665;-1.9297,-2.4692,8.0149;-.2698,-1.623,6.3303;-.5176,-2.4523,5.6301;.6558,-1.959,6.8455;.0606,-.3663,5.5244;.2881,.4447,6.2381;-.837,-.054,4.9526;1.2311,-.5446,4.56;1.0201,-1.3851,3.8678;2.1297,-.841,5.1359;1.553,.7077,3.7445;1.7561,1.5449,4.4383;.6578,1.0039,3.1644;2.7372,.5315,2.7958;2.5479,-.282,2.0712;2.9444,1.4528,2.2215;3.6547,.2689,3.3534;-1.4333,-3.5802,8.2071;-1.3774,-1.3801,7.3248;-2.0367,-.5258,7.1381;-3.1731,-2.1604,8.6028;-2.9955,.8279,11.2628;-2.3944,1.1131,12.1478;-3.5188,-.1155,11.5069;-3.7653,1.6078,11.1144;-2.122,.6572,10.023;-2.7554,.3802,9.1648;-1.6222,1.6072,9.7656;-1.0522,-.4148,10.1838;-1.5066,-1.407,10.3402;-.4466,-.1933,11.0904;-.0535,-.4665,9.0303;.4528,.564,8.5885;.481,-1.4465,8.9519;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087397507</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">0.001055774669 0.000169207427 0.025755123869 0.008661002342</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="126">-0.010773771 -0.000172860 0.000066337 0.000174934 0.000305728 0.000373716 0.000437365 0.000699673 0.001357654 0.001516691 0.001612149 0.001961947 0.002907372 0.003077021 0.003349446 0.004391195 0.005011488 0.005972806 0.006939558 0.007979011 0.009374850 0.010485336 0.012926901 0.014258667 0.020592607 0.020735963 0.025797077 0.026668119 0.029006011 0.029426484 0.030257628 0.033964584 0.034579284 0.037502001 0.038897970 0.040438685 0.042997604 0.044839369 0.046990531 0.049473563 0.050820410 0.052402828 0.058613865 0.059056317 0.060711729 0.065024941 0.066622824 0.068124154 0.071025195 0.074794130 0.076820622 0.078230820 0.079078181 0.080425521 0.082431276 0.084650272 0.085087697 0.098589513 0.101338112 0.105404369 0.111128728 0.112103976 0.113496667 0.115568348 0.118924022 0.124233054 0.130439452 0.134401488 0.143736203 0.145323446 0.147572189 0.155190152 0.156352421 0.164586592 0.169526908 0.179171561 0.187770981 0.189659809 0.194434081 0.204631457 0.211759013 0.213342460 0.234913169 0.237039237 0.263102670 0.273342899 0.310739539 0.344603288 0.358869296 0.421045569 0.426599612 0.493737032 0.536620374 0.550209884 0.585839838 0.598381287 0.614383677 0.643738390 0.745460835 0.752538038 0.758528064 0.758724724 0.767663880 0.772779156 0.784005399 0.786743705 0.789746336 0.792690936 0.795489060 0.807661039 0.824195587 0.825796717 0.829837499 0.839538730 0.858150760 0.876180379 0.877721641 0.884663027 0.894044021 0.907851450 0.922257925 0.925424500 0.939041941 0.975310652 1.379466141 1.590293434</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="-4.5489834" y3="-4.57395044" z3="7.53894393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18428566" y3="-3.87074423" z3="6.77255165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41685043" y3="-5.11927477" z3="7.12538765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73225964" y3="-5.2895776" z3="7.72805009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92205037" y3="-3.82005848" z3="8.81291793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35127134" y3="-4.51797334" z3="9.55875887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70766188" y3="-3.07489319" z3="8.58540392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7352342" y3="-3.10374514" z3="9.45706754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96364621" y3="-3.83972629" z3="9.74252925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07548874" y3="-2.5709539" z3="10.36682499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93240584" y3="-2.46522618" z3="8.00694423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27341284" y3="-1.62119887" z3="6.3204456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52462924" y3="-2.44752942" z3="5.61791209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65058861" y3="-1.96241227" z3="6.83482411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06186324" y3="-0.36365284" z3="5.5177877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28949201" y3="0.44554216" z3="6.23343123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8334576" y3="-0.0481329" z3="4.94429048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.2345505" y3="-0.5426283" z3="4.55625457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02410284" y3="-1.3813707" z3="3.86177497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13068053" y3="-0.84192616" z3="5.13417016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.5614944" y3="0.71052045" z3="3.74421807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.76169815" y3="1.54614264" z3="4.44041583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.66960753" y3="1.00838575" z3="3.16026736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.75014987" y3="0.53514752" z3="2.80115428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56410133" y3="-0.27684993" z3="2.07418906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.96106704" y3="1.45732229" z3="2.2295493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66455671" y3="0.27092141" z3="3.36311275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43615506" y3="-3.5760732" z3="8.20012757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37951428" y3="-1.37680894" z3="7.3162518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03841977" y3="-0.52204566" z3="7.12938576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17550585" y3="-2.15568069" z3="8.59469622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-3.00048996" y3="0.80963242" z3="11.264343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39818349" y3="1.10232298" z3="12.14453446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51366922" y3="-0.13741898" z3="11.51231975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.7785741" y3="1.58207898" z3="11.11906302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12866345" y3="0.64716206" z3="10.0213423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76182979" y3="0.36840194" z3="9.16257233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.63456702" y3="1.60190219" z3="9.76659093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05173923" y3="-0.41828036" z3="10.176796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.49918924" y3="-1.41336013" z3="10.33372864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44435202" y3="-0.19451615" z3="11.08152929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05656874" y3="-0.46219629" z3="9.01999635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.44481569" y3="0.57159074" z3="8.58128651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.48192829" y3="-1.43948076" z3="8.93863133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.549,-4.574,7.5389;-4.1843,-3.8707,6.7726;-5.4169,-5.1193,7.1254;-3.7323,-5.2896,7.7281;-4.9221,-3.8201,8.8129;-5.3513,-4.518,9.5588;-5.7077,-3.0749,8.5854;-3.7352,-3.1037,9.4571;-2.9636,-3.8397,9.7425;-4.0755,-2.571,10.3668;-1.9324,-2.4652,8.0069;-.2734,-1.6212,6.3204;-.5246,-2.4475,5.6179;.6506,-1.9624,6.8348;.0619,-.3637,5.5178;.2895,.4455,6.2334;-.8335,-.0481,4.9443;1.2346,-.5426,4.5563;1.0241,-1.3814,3.8618;2.1307,-.8419,5.1342;1.5615,.7105,3.7442;1.7617,1.5461,4.4404;.6696,1.0084,3.1603;2.7501,.5351,2.8012;2.5641,-.2768,2.0742;2.9611,1.4573,2.2295;3.6646,.2709,3.3631;-1.4362,-3.5761,8.2001;-1.3795,-1.3768,7.3163;-2.0384,-.522,7.1294;-3.1755,-2.1557,8.5947;-3.0005,.8096,11.2643;-2.3982,1.1023,12.1445;-3.5137,-.1374,11.5123;-3.7786,1.5821,11.1191;-2.1287,.6472,10.0213;-2.7618,.3684,9.1626;-1.6346,1.6019,9.7666;-1.0517,-.4183,10.1768;-1.4992,-1.4134,10.3337;-.4444,-.1945,11.0815;-.0566,-.4622,9.02;.4448,.5716,8.5813;.4819,-1.4395,8.9386;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603084235996</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">0.001052852497 0.000244477780 0.034273242001 0.008755779420</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="126">-0.010773936 -0.000054610 0.000062611 0.000179937 0.000304677 0.000370603 0.000436964 0.000699602 0.001371434 0.001542666 0.001624333 0.001962448 0.002936928 0.003077353 0.003403267 0.004400796 0.005011428 0.005972699 0.006939483 0.007980679 0.009375735 0.010486512 0.012927860 0.014258669 0.020592260 0.020735619 0.025797387 0.026668122 0.029047764 0.029439989 0.030263996 0.033965004 0.034579918 0.037502076 0.038935177 0.040438596 0.042997609 0.044840297 0.046990552 0.049478128 0.050820273 0.052423166 0.058616368 0.059055528 0.060711051 0.065025297 0.066622416 0.068124178 0.071025182 0.074794138 0.076820407 0.078236885 0.079078185 0.080425463 0.082432727 0.084650298 0.085087851 0.098589925 0.101339000 0.105406127 0.111131238 0.112103950 0.113496976 0.115568587 0.118924341 0.124233151 0.130441252 0.134403036 0.143761489 0.145328675 0.147572265 0.155190594 0.156351937 0.164586376 0.169528842 0.179171974 0.187775728 0.189663492 0.194438858 0.204644263 0.211765029 0.213355084 0.234914288 0.237037975 0.263121202 0.273350478 0.310740291 0.344604340 0.358877410 0.421085258 0.426601102 0.493757279 0.536750558 0.550214210 0.585843587 0.598393757 0.614487931 0.643750855 0.745464579 0.752587715 0.758537040 0.758727236 0.767667161 0.772808446 0.784006244 0.786749879 0.789752824 0.792725330 0.795498941 0.807724328 0.824200403 0.825798212 0.829837955 0.839549816 0.858156933 0.876180821 0.877727904 0.884663453 0.894045437 0.907853216 0.922259603 0.925424791 0.939050364 0.975317241 1.379540194 1.590295223</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="-4.5583921" y3="-4.58803591" z3="7.55868815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.20510973" y3="-3.89096759" z3="6.77972911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42696035" y3="-5.14559023" z3="7.15966089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73343992" y3="-5.29546794" z3="7.75065397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92553357" y3="-3.82052266" z3="8.82632657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35033169" y3="-4.51077062" z3="9.58210955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71307723" y3="-3.07821439" z3="8.59501525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7355888" y3="-3.09709779" z3="9.45672524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96192312" y3="-3.83014988" z3="9.744283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07089351" y3="-2.55644072" z3="10.36381912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93740204" y3="-2.46662012" z3="7.99737275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27664724" y3="-1.62193798" z3="6.31161779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52909048" y3="-2.44553902" z3="5.60624599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.64633983" y3="-1.96656018" z3="6.82554148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06154121" y3="-0.36235245" z3="5.51333691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28797427" y3="0.44438597" z3="6.23210024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83211247" y3="-0.04446457" z3="4.93859327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23678927" y3="-0.53865138" z3="4.55436828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02713996" y3="-1.37357943" z3="3.85485119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13074578" y3="-0.84224562" z3="5.13361498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.56836001" y3="0.718409" z3="3.75002819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.76736972" y3="1.55017974" z3="4.45150692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67885684" y3="1.02075033" z3="3.16441272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.76029533" y3="0.54638107" z3="2.81035774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.57564886" y3="-0.26128707" z3="2.07792195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.97471916" y3="1.47158631" z3="2.24491975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.67235197" y3="0.27755047" z3="3.37421984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44207912" y3="-3.57781996" z3="8.19171397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38272984" y3="-1.3779578" z3="7.3078595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04086702" y3="-0.52246381" z3="7.12182378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18128066" y3="-2.15640565" z3="8.58271656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99605331" y3="0.81098446" z3="11.25782775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39295152" y3="1.09550936" z3="12.14175145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.516114" y3="-0.13430324" z3="11.5012295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.76804134" y3="1.58908082" z3="11.11392343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12665109" y3="0.64528179" z3="10.01466811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76225294" y3="0.36925134" z3="9.15809969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.6296473" y3="1.5963439" z3="9.75805246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05405368" y3="-0.42434089" z3="10.16896996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50461348" y3="-1.4180803" z3="10.32477514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44607176" y3="-0.20349068" z3="11.07399229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05910227" y3="-0.47006525" z3="9.01214028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.44511611" y3="0.56345367" z3="8.57517941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47740139" y3="-1.44833767" z3="8.92962879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5584,-4.588,7.5587;-4.2051,-3.891,6.7797;-5.427,-5.1456,7.1597;-3.7334,-5.2955,7.7507;-4.9255,-3.8205,8.8263;-5.3503,-4.5108,9.5821;-5.7131,-3.0782,8.595;-3.7356,-3.0971,9.4567;-2.9619,-3.8301,9.7443;-4.0709,-2.5564,10.3638;-1.9374,-2.4666,7.9974;-.2766,-1.6219,6.3116;-.5291,-2.4455,5.6062;.6463,-1.9666,6.8255;.0615,-.3624,5.5133;.288,.4444,6.2321;-.8321,-.0445,4.9386;1.2368,-.5387,4.5544;1.0271,-1.3736,3.8549;2.1307,-.8422,5.1336;1.5684,.7184,3.75;1.7674,1.5502,4.4515;.6789,1.0208,3.1644;2.7603,.5464,2.8104;2.5756,-.2613,2.0779;2.9747,1.4716,2.2449;3.6724,.2776,3.3742;-1.4421,-3.5778,8.1917;-1.3827,-1.378,7.3079;-2.0409,-.5225,7.1218;-3.1813,-2.1564,8.5827;-2.9961,.811,11.2578;-2.393,1.0955,12.1418;-3.5161,-.1343,11.5012;-3.768,1.5891,11.1139;-2.1267,.6453,10.0147;-2.7623,.3693,9.1581;-1.6296,1.5963,9.7581;-1.0541,-.4243,10.169;-1.5046,-1.4181,10.3248;-.4461,-.2035,11.074;-.0591,-.4701,9.0121;.4451,.5635,8.5752;.4774,-1.4483,8.9296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603082117778</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">0.000868304578 0.000226674666 0.025183881811 0.008650795778</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="126">-0.010773522 -0.000293879 -0.000008198 0.000163864 0.000287091 0.000333585 0.000462631 0.000665410 0.001374878 0.001583238 0.001644758 0.001965104 0.002964511 0.003081102 0.003526074 0.004426741 0.005011024 0.005958093 0.006942985 0.007981706 0.009374872 0.010481196 0.012927211 0.014259472 0.020592262 0.020734959 0.025798177 0.026668132 0.029141837 0.029470611 0.030273833 0.033968920 0.034582426 0.037502382 0.039006340 0.040443256 0.042997507 0.044842127 0.046988007 0.049487775 0.050819732 0.052436646 0.058594203 0.059040491 0.060712913 0.065028748 0.066617982 0.068122189 0.071024559 0.074793880 0.076815150 0.078245256 0.079079885 0.080425267 0.082441629 0.084651324 0.085099504 0.098589722 0.101338814 0.105406504 0.111134263 0.112103844 0.113497627 0.115566618 0.118922141 0.124234541 0.130440767 0.134404428 0.143786275 0.145334346 0.147573894 0.155191418 0.156349390 0.164585918 0.169542909 0.179173079 0.187796053 0.189687051 0.194463122 0.204662254 0.211796592 0.213389818 0.234906781 0.237023746 0.263161031 0.273408486 0.310749402 0.344613332 0.358942872 0.421154469 0.426611138 0.493772179 0.536826821 0.550227236 0.585848188 0.598433096 0.614597036 0.643772779 0.745478426 0.752617286 0.758546120 0.758728333 0.767669616 0.772817973 0.784006482 0.786752107 0.789763713 0.792783702 0.795498696 0.807783002 0.824204401 0.825807379 0.829843558 0.839578126 0.858158732 0.876182818 0.877742989 0.884665105 0.894053627 0.907855239 0.922264317 0.925425839 0.939051209 0.975356565 1.379542183 1.590337654</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="-4.56534779" y3="-4.58578466" z3="7.56126058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.21031533" y3="-3.8862694" z3="6.78731017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4365975" y3="-5.13452122" z3="7.16048353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7449666" y3="-5.29876084" z3="7.74517459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92569034" y3="-3.82524429" z3="8.83472683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34672523" y3="-4.51918291" z3="9.5888935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71425754" y3="-3.08154557" z3="8.61151973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73211504" y3="-3.10564929" z3="9.46223656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95821775" y3="-3.84045629" z3="9.7447097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06297706" y3="-2.56695808" z3="10.37197081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93904702" y3="-2.4743623" z3="7.99693943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.2832148" y3="-1.62929308" z3="6.30603785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.53669137" y3="-2.45270884" z3="5.60098666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.64089654" y3="-1.97362009" z3="6.81806953">
                           <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="a17" x3="-0.83993402" y3="-0.05548262" z3="4.92881786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23420724" y3="-0.53843239" z3="4.55613823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03300685" y3="-1.37283052" z3="3.85365212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12564414" y3="-0.83889996" z3="5.14074493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.56518948" y3="0.722102" z3="3.75711294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.7527772" y3="1.55330567" z3="4.46219982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6790484" y3="1.02028531" z3="3.16443991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.7666798" y3="0.5598957" z3="2.82783642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.59440915" y3="-0.24748674" z3="2.09237948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.97991826" y3="1.48750774" z3="2.26612106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.67530461" y3="0.29638429" z3="3.39940372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44321819" y3="-3.58560128" z3="8.18900996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38674456" y3="-1.38580502" z3="7.30494344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04584703" y3="-0.53074943" z3="7.120239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18005566" y3="-2.16355015" z3="8.58846035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98796051" y3="0.82354761" z3="11.24803199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38139248" y3="1.11739937" z3="12.12492313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50633674" y3="-0.11839964" z3="11.50306194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.7613126" y3="1.60011386" z3="11.09985705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.12070686" y3="0.64844933" z3="10.00410647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75767852" y3="0.37112415" z3="9.14768156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.61991396" y3="1.59826791" z3="9.744231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05155577" y3="-0.42436925" z3="10.16210317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.50597147" y3="-1.41584752" z3="10.32209982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44197965" y3="-0.20209148" z3="11.06578931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05789949" y3="-0.47826382" z3="9.00431042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.45073323" y3="0.55173754" z3="8.56388561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47438957" y3="-1.45940232" z3="8.92447558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5653,-4.5858,7.5613;-4.2103,-3.8863,6.7873;-5.4366,-5.1345,7.1605;-3.745,-5.2988,7.7452;-4.9257,-3.8252,8.8347;-5.3467,-4.5192,9.5889;-5.7143,-3.0815,8.6115;-3.7321,-3.1056,9.4622;-2.9582,-3.8405,9.7447;-4.063,-2.567,10.372;-1.939,-2.4744,7.9969;-.2832,-1.6293,6.306;-.5367,-2.4527,5.601;.6409,-1.9736,6.8181;.0525,-.3686,5.5083;.2716,.4395,6.2277;-.8399,-.0555,4.9288;1.2342,-.5384,4.5561;1.033,-1.3728,3.8537;2.1256,-.8389,5.1407;1.5652,.7221,3.7571;1.7528,1.5533,4.4622;.679,1.0203,3.1644;2.7667,.5599,2.8278;2.5944,-.2475,2.0924;2.9799,1.4875,2.2661;3.6753,.2964,3.3994;-1.4432,-3.5856,8.189;-1.3867,-1.3858,7.3049;-2.0458,-.5307,7.1202;-3.1801,-2.1636,8.5885;-2.988,.8235,11.248;-2.3814,1.1174,12.1249;-3.5063,-.1184,11.5031;-3.7613,1.6001,11.0999;-2.1207,.6484,10.0041;-2.7577,.3711,9.1477;-1.6199,1.5983,9.7442;-1.0516,-.4244,10.1621;-1.506,-1.4158,10.3221;-.442,-.2021,11.0658;-.0579,-.4783,9.0043;.4507,.5517,8.5639;.4744,-1.4594,8.9245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603078310689</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">0.001077226196 0.000251589669 0.026786628526 0.008687584951</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="126">-0.010774180 -0.000212436 0.000055741 0.000209698 0.000289420 0.000351880 0.000462046 0.000679845 0.001373772 0.001583204 0.001653072 0.001969577 0.002969783 0.003083155 0.003619674 0.004446073 0.005016489 0.005966840 0.006942846 0.007981708 0.009376735 0.010480919 0.012927372 0.014259563 0.020592631 0.020735607 0.025798233 0.026668147 0.029196051 0.029503508 0.030280895 0.033970058 0.034582713 0.037502478 0.039064691 0.040448372 0.042997506 0.044843129 0.046987936 0.049491797 0.050819990 0.052440765 0.058594432 0.059041047 0.060712664 0.065030247 0.066619180 0.068122126 0.071024840 0.074794028 0.076818123 0.078247613 0.079080285 0.080425550 0.082442028 0.084651672 0.085100723 0.098589754 0.101338967 0.105406802 0.111135376 0.112103810 0.113499849 0.115566873 0.118922491 0.124235520 0.130440911 0.134404654 0.143803729 0.145337579 0.147575848 0.155194013 0.156352488 0.164586232 0.169566805 0.179182623 0.187804851 0.189704340 0.194472218 0.204669828 0.211803727 0.213406439 0.234910997 0.237030607 0.263187459 0.273431290 0.310749547 0.344650223 0.358943943 0.421254425 0.426617263 0.493789846 0.536937665 0.550242993 0.585853723 0.598488975 0.614757376 0.643806140 0.745502185 0.752672708 0.758566661 0.758729194 0.767672969 0.772841109 0.784006578 0.786755261 0.789776351 0.792841356 0.795499683 0.807888393 0.824208108 0.825809914 0.829846653 0.839622630 0.858160217 0.876183098 0.877761847 0.884665636 0.894054056 0.907863781 0.922265483 0.925425707 0.939052103 0.975363635 1.379546738 1.590338149</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="-4.56429645" y3="-4.58151778" z3="7.54932709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.21306115" y3="-3.87658829" z3="6.77673879">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-5.43488001" y3="-5.13347808" z3="7.14746041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73973841" y3="-5.2919617" z3="7.73062537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92617203" y3="-3.8277934" z3="8.82643787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3502008" y3="-4.5254047" z3="9.57550882">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73270531" y3="-3.11440608" z3="9.4610113">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96133173" y3="-3.85252928" z3="9.74130327">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06446754" y3="-2.57994392" z3="10.37292939">
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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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                        </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="2.12630386" y3="-0.82783494" z3="5.14621833">
                           <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>
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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="2.58883772" y3="-0.24803774" z3="2.09555387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.96259175" y3="1.49060726" z3="2.2609511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.66629301" y3="0.30932772" z3="3.39989732">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04196615" y3="-0.53596859" z3="7.12838595">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17639644" y3="-2.16915243" z3="8.59353402">
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                        </atom>
                        <atom elementType="C" id="a32" x3="-2.9820363" y3="0.84326188" z3="11.23954148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.37680924" y3="1.13332277" z3="12.12019637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51154417" y3="-0.09393103" z3="11.49448167">
                           <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="a36" x3="-2.11274401" y3="0.65366411" z3="9.99961942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75073649" y3="0.374145" z3="9.14583311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.60512754" y3="1.59632017" z3="9.7321711">
                           <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="a40" x3="-1.51431486" y3="-1.41289333" z3="10.3305416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44462832" y3="-0.2032046" z3="11.0729991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.0522527" y3="-0.49302917" z3="9.01561297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.46893762" y3="0.52980113" z3="8.57378171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46981938" y3="-1.47980413" z3="8.94136227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603083272807</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">0.000848567972 0.000209144610 0.025348434572 0.008693447680</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="126">-0.010775091 -0.000099445 0.000051326 0.000206168 0.000285862 0.000351916 0.000462731 0.000671861 0.001374615 0.001583404 0.001652890 0.001977336 0.002970355 0.003085080 0.003670269 0.004463769 0.005022094 0.005978191 0.006942663 0.007981894 0.009382328 0.010483015 0.012928011 0.014259637 0.020594613 0.020737210 0.025798427 0.026668182 0.029222761 0.029534131 0.030288611 0.033970145 0.034584499 0.037502465 0.039105558 0.040452123 0.042997536 0.044843300 0.046987991 0.049496884 0.050820778 0.052441985 0.058596288 0.059042943 0.060714445 0.065030093 0.066620399 0.068122243 0.071025864 0.074794187 0.076820841 0.078248663 0.079080553 0.080426066 0.082442468 0.084651759 0.085101084 0.098589814 0.101338994 0.105407897 0.111136270 0.112103865 0.113500693 0.115569317 0.118922544 0.124235994 0.130441156 0.134404631 0.143814774 0.145342649 0.147576417 0.155196189 0.156359131 0.164586559 0.169582752 0.179188382 0.187809351 0.189708317 0.194484271 0.204676978 0.211803997 0.213418198 0.234920089 0.237035135 0.263190580 0.273454639 0.310752151 0.344668863 0.358943972 0.421320439 0.426617624 0.493806756 0.537006593 0.550265575 0.585859804 0.598523524 0.614861780 0.643824218 0.745518475 0.752704274 0.758579931 0.758729354 0.767676512 0.772867409 0.784006700 0.786755844 0.789782885 0.792890416 0.795499697 0.807922269 0.824211772 0.825815484 0.829848772 0.839631088 0.858160255 0.876183126 0.877766900 0.884665899 0.894055881 0.907864014 0.922267031 0.925425852 0.939052418 0.975382998 1.379582261 1.590371983</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="-4.55357594" y3="-4.58011807" z3="7.53470726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19343646" y3="-3.87313698" z3="6.76963955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.42104723" y3="-5.1267475" z3="7.12211198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73333366" y3="-5.29342167" z3="7.71900988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92506182" y3="-3.83147201" z3="8.81198882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35334835" y3="-4.53242521" z3="9.5556619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71122012" y3="-3.08531998" z3="8.58851929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73684395" y3="-3.1184405" z3="9.45744436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96639291" y3="-3.85650598" z3="9.74081146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07593423" y3="-2.58747671" z3="10.36870012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93391198" y3="-2.48025405" z3="8.00727751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27167261" y3="-1.62989505" z3="6.32445192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51696023" y3="-2.45828536" z3="5.62243883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65503418" y3="-1.96344013" z3="6.83912203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05432713" y3="-0.36974724" z3="5.52212379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27264369" y3="0.44122873" z3="6.23864142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84226766" y3="-0.06268632" z3="4.94595127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23189032" y3="-0.536805" z3="4.56453091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03307405" y3="-1.37881719" z3="3.87046573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12945148" y3="-0.82486585" z3="5.1460432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54673501" y3="0.71923586" z3="3.75185764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73466078" y3="1.55819303" z3="4.44765738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.65331875" y3="1.00572475" z3="3.16433782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.74058623" y3="0.55701147" z3="2.81320498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.56718382" y3="-0.25862411" z3="2.08717068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.94163626" y3="1.48071843" z3="2.24059702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65633264" y3="0.3054331" z3="3.37864266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43997118" y3="-3.5926513" z3="8.1972178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37988946" y3="-1.39116281" z3="7.31904682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03749459" y3="-0.53469897" z3="7.13590899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17558857" y3="-2.16894395" z3="8.59776769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98320857" y3="0.85248813" z3="11.2406633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38070613" y3="1.13892128" z3="12.12307829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51845259" y3="-0.08111727" z3="11.4926797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74291996" y3="1.6405395" z3="11.08329443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10738879" y3="0.66071924" z3="10.00523663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74081161" y3="0.3877366" z3="9.14488016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59243245" y3="1.60263967" z3="9.74488701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05373511" y3="-0.42518379" z3="10.17736493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52331308" y3="-1.40970019" z3="10.33652048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45006694" y3="-0.20738735" z3="11.08610869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04961351" y3="-0.49753023" z3="9.02969455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47750333" y3="0.52257401" z3="8.5882295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46786017" y3="-1.48691559" z3="8.95668452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5536,-4.5801,7.5347;-4.1934,-3.8731,6.7696;-5.421,-5.1267,7.1221;-3.7333,-5.2934,7.719;-4.9251,-3.8315,8.812;-5.3533,-4.5324,9.5557;-5.7112,-3.0853,8.5885;-3.7368,-3.1184,9.4574;-2.9664,-3.8565,9.7408;-4.0759,-2.5875,10.3687;-1.9339,-2.4803,8.0073;-.2717,-1.6299,6.3245;-.517,-2.4583,5.6224;.655,-1.9634,6.8391;.0543,-.3697,5.5221;.2726,.4412,6.2386;-.8423,-.0627,4.946;1.2319,-.5368,4.5645;1.0331,-1.3788,3.8705;2.1295,-.8249,5.146;1.5467,.7192,3.7519;1.7347,1.5582,4.4477;.6533,1.0057,3.1643;2.7406,.557,2.8132;2.5672,-.2586,2.0872;2.9416,1.4807,2.2406;3.6563,.3054,3.3786;-1.44,-3.5927,8.1972;-1.3799,-1.3912,7.319;-2.0375,-.5347,7.1359;-3.1756,-2.1689,8.5978;-2.9832,.8525,11.2407;-2.3807,1.1389,12.1231;-3.5185,-.0811,11.4927;-3.7429,1.6405,11.0833;-2.1074,.6607,10.0052;-2.7408,.3877,9.1449;-1.5924,1.6026,9.7449;-1.0537,-.4252,10.1774;-1.5233,-1.4097,10.3365;-.4501,-.2074,11.0861;-.0496,-.4975,9.0297;.4775,.5226,8.5882;.4679,-1.4869,8.9567;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087538422</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">0.000801267427 0.000187814210 0.030492318428 0.008724891202</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="126">-0.010775017 -0.000060843 0.000026838 0.000196047 0.000257228 0.000322868 0.000395557 0.000634352 0.001369360 0.001559713 0.001655593 0.001920761 0.002948284 0.003091213 0.003710645 0.004507965 0.005016040 0.006015906 0.006940439 0.007976481 0.009386675 0.010484214 0.012929280 0.014258228 0.020595822 0.020743821 0.025799056 0.026668220 0.029254055 0.029580696 0.030294650 0.033973904 0.034582567 0.037501878 0.039148622 0.040458365 0.042997053 0.044843458 0.046988340 0.049496855 0.050822375 0.052443319 0.058592960 0.059012197 0.060714425 0.065030755 0.066618634 0.068117379 0.071026698 0.074794282 0.076817147 0.078247800 0.079080936 0.080427709 0.082434352 0.084652387 0.085100368 0.098590250 0.101337381 0.105409096 0.111137687 0.112103202 0.113502749 0.115571487 0.118920558 0.124235604 0.130440821 0.134404999 0.143815802 0.145345312 0.147576377 0.155196362 0.156375039 0.164587148 0.169600981 0.179193983 0.187814998 0.189705844 0.194499140 0.204684122 0.211806105 0.213410457 0.234921727 0.237022263 0.263175696 0.273468077 0.310749826 0.344664263 0.358955667 0.421366234 0.426616082 0.493823878 0.537091249 0.550282108 0.585859486 0.598534322 0.614944306 0.643829560 0.745529030 0.752724864 0.758585665 0.758728671 0.767678983 0.772887517 0.784005440 0.786756580 0.789784782 0.792895692 0.795499357 0.807966779 0.824210911 0.825815499 0.829847096 0.839644339 0.858161649 0.876183276 0.877763414 0.884665372 0.894057978 0.907864851 0.922265410 0.925426122 0.939052868 0.975394998 1.379489810 1.590384697</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="-4.54116061" y3="-4.56954678" z3="7.51330904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17984889" y3="-3.85408921" z3="6.75536856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.40518843" y3="-5.11656146" z3="7.09161966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71874207" y3="-5.28168308" z3="7.69622268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92217904" y3="-3.83315037" z3="8.79528787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35518725" y3="-4.54139966" z3="9.52914373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70715563" y3="-3.08554727" z3="8.57319618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.739374" y3="-3.12509245" z3="9.4558365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97086039" y3="-3.86503937" z3="9.73930832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08568039" y3="-2.60122341" z3="10.36846735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9295654" y3="-2.47876791" z3="8.01837296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26953619" y3="-1.62889563" z3="6.33393087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.5143386" y3="-2.45931476" z3="5.63414442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65801696" y3="-1.95999597" z3="6.84851705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05419336" y3="-0.37058235" z3="5.52799771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27520635" y3="0.44208374" z3="6.24183849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8442279" y3="-0.0644953" z3="4.95419433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22823097" y3="-0.54100214" z3="4.56661049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02677838" y3="-1.38572347" z3="3.87664299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12806132" y3="-0.82685614" z3="5.14562863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.53995504" y3="0.71160412" z3="3.74766824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73149719" y3="1.55319207" z3="4.43927456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64395221" y3="0.99616389" z3="3.16316742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.7295433" y3="0.54480741" z3="2.80403248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.5516274" y3="-0.27294673" z3="2.08134127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.92952491" y3="1.46644224" z3="2.2274756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.64755684" y3="0.2936147" z3="3.36630889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43335234" y3="-3.59011863" z3="8.21053657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37744349" y3="-1.38951097" z3="7.3285181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03655985" y3="-0.53447138" z3="7.14400573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17212276" y3="-2.1689949" z3="8.6076561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98293584" y3="0.85656413" z3="11.24835224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38143191" y3="1.1424644" z3="12.1327495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5178311" y3="-0.07896233" z3="11.49827814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74337778" y3="1.64383615" z3="11.09124399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10740934" y3="0.66548917" z3="10.01273365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74167069" y3="0.38971534" z3="9.15501459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59500969" y3="1.60677308" z3="9.74930469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.051811" y3="-0.41852868" z3="10.18508283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.51984154" y3="-1.40352254" z3="10.34487697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44796668" y3="-0.199308" z3="11.09316826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04819361" y3="-0.49003275" z3="9.03706524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47620176" y3="0.53030485" z3="8.59369884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.4712946" y3="-1.47830424" z3="8.9651812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5412,-4.5695,7.5133;-4.1798,-3.8541,6.7554;-5.4052,-5.1166,7.0916;-3.7187,-5.2817,7.6962;-4.9222,-3.8332,8.7953;-5.3552,-4.5414,9.5291;-5.7072,-3.0855,8.5732;-3.7394,-3.1251,9.4558;-2.9709,-3.865,9.7393;-4.0857,-2.6012,10.3685;-1.9296,-2.4788,8.0184;-.2695,-1.6289,6.3339;-.5143,-2.4593,5.6341;.658,-1.96,6.8485;.0542,-.3706,5.528;.2752,.4421,6.2418;-.8442,-.0645,4.9542;1.2282,-.541,4.5666;1.0268,-1.3857,3.8766;2.1281,-.8269,5.1456;1.54,.7116,3.7477;1.7315,1.5532,4.4393;.644,.9962,3.1632;2.7295,.5448,2.804;2.5516,-.2729,2.0813;2.9295,1.4664,2.2275;3.6476,.2936,3.3663;-1.4334,-3.5901,8.2105;-1.3774,-1.3895,7.3285;-2.0366,-.5345,7.144;-3.1721,-2.169,8.6077;-2.9829,.8566,11.2484;-2.3814,1.1425,12.1327;-3.5178,-.079,11.4983;-3.7434,1.6438,11.0912;-2.1074,.6655,10.0127;-2.7417,.3897,9.155;-1.595,1.6068,9.7493;-1.0518,-.4185,10.1851;-1.5198,-1.4035,10.3449;-.448,-.1993,11.0932;-.0482,-.49,9.0371;.4762,.5303,8.5937;.4713,-1.4783,8.9652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087154974</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">0.000692254584 0.000167928501 0.027989110550 0.008680157268</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="126">-0.010778576 0.000012769 0.000026725 0.000126242 0.000241827 0.000299076 0.000386348 0.000621440 0.001366388 0.001545827 0.001652810 0.001915367 0.002936364 0.003092985 0.003712925 0.004515667 0.005008843 0.006047364 0.006941027 0.007976082 0.009389852 0.010483170 0.012928679 0.014258290 0.020598572 0.020749947 0.025799606 0.026668349 0.029265499 0.029653692 0.030328668 0.033973300 0.034584280 0.037501760 0.039196864 0.040466497 0.042997055 0.044843813 0.046988468 0.049498426 0.050822359 0.052449665 0.058592182 0.059013385 0.060720393 0.065035831 0.066618729 0.068116718 0.071026994 0.074795606 0.076818027 0.078249531 0.079080406 0.080429834 0.082435034 0.084653838 0.085101006 0.098590297 0.101337624 0.105411515 0.111139161 0.112103415 0.113507427 0.115573122 0.118922388 0.124236287 0.130441108 0.134405901 0.143830060 0.145352585 0.147576834 0.155196378 0.156392776 0.164587302 0.169610927 0.179199594 0.187828451 0.189708936 0.194515124 0.204691188 0.211806987 0.213433619 0.234921490 0.237027269 0.263190128 0.273493770 0.310749914 0.344682746 0.358977131 0.421404677 0.426616699 0.493852617 0.537193116 0.550303752 0.585863194 0.598542940 0.615038705 0.643836517 0.745533874 0.752742598 0.758591287 0.758729532 0.767681184 0.772919943 0.784005459 0.786757932 0.789784553 0.792911427 0.795514432 0.808012511 0.824212046 0.825819170 0.829847430 0.839670659 0.858161795 0.876190872 0.877775357 0.884665481 0.894067633 0.907870211 0.922268470 0.925426254 0.939053409 0.975468172 1.379619573 1.590412385</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="-4.55092531" y3="-4.57720502" z3="7.53375551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.1864224" y3="-3.87271699" z3="6.76762681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4186278" y3="-5.12349799" z3="7.11960877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73256302" y3="-5.29209213" z3="7.72336638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92534409" y3="-3.82422409" z3="8.8077502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35865622" y3="-4.52199428" z3="9.55132584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70819036" y3="-3.07619548" z3="8.57939818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73794376" y3="-3.11292384" z3="9.4560102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96926906" y3="-3.8519173" z3="9.74165455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07867549" y3="-2.58098433" z3="10.36604446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93019442" y3="-2.47754232" z3="8.01076598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26514832" y3="-1.62900945" z3="6.32924455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51036284" y3="-2.45828994" z3="5.62829486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.66160423" y3="-1.96164546" z3="6.84432222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.06024248" y3="-0.36977184" z3="5.52526973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28152625" y3="0.44146215" z3="6.24063837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83784579" y3="-0.06198582" z3="4.95185823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23420991" y3="-0.5386096" z3="4.56352996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03248033" y3="-1.38148244" z3="3.87146804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13409001" y3="-0.82606422" z3="5.14160675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54566611" y3="0.71612234" z3="3.74779856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.7378967" y3="1.55572032" z3="4.44153777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64919554" y3="1.00253011" z3="3.16504411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73414278" y3="0.55202244" z3="2.80250899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55583678" y3="-0.26395078" z3="2.07805896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93282412" y3="1.47510533" z3="2.22807469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65292515" y3="0.29996898" z3="3.36287545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.4373991" y3="-3.59007598" z3="8.20357589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37370191" y3="-1.38894616" z3="7.32315982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03103499" y3="-0.53262533" z3="7.13809814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17333448" y3="-2.16488598" z3="8.59714772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99286535" y3="0.83910295" z3="11.24189577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.3982715" y3="1.11521829" z3="12.13398117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52968322" y3="-0.09884154" z3="11.47742424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.75198144" y3="1.62810771" z3="11.08733832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10786033" y3="0.66138024" z3="10.01114495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73541805" y3="0.39436554" z3="9.14561891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59427807" y3="1.60582726" z3="9.76130894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05297578" y3="-0.42368529" z3="10.18038236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52134476" y3="-1.40912991" z3="10.33616964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45010245" y3="-0.20821955" z3="11.09005845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04859449" y3="-0.49133787" z3="9.03284337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47479582" y3="0.53086011" z3="8.59229251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47321676" y3="-1.47855541" z3="8.96049459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5509,-4.5772,7.5338;-4.1864,-3.8727,6.7676;-5.4186,-5.1235,7.1196;-3.7326,-5.2921,7.7234;-4.9253,-3.8242,8.8078;-5.3587,-4.522,9.5513;-5.7082,-3.0762,8.5794;-3.7379,-3.1129,9.456;-2.9693,-3.8519,9.7417;-4.0787,-2.581,10.366;-1.9302,-2.4775,8.0108;-.2651,-1.629,6.3292;-.5104,-2.4583,5.6283;.6616,-1.9616,6.8443;.0602,-.3698,5.5253;.2815,.4415,6.2406;-.8378,-.062,4.9519;1.2342,-.5386,4.5635;1.0325,-1.3815,3.8715;2.1341,-.8261,5.1416;1.5457,.7161,3.7478;1.7379,1.5557,4.4415;.6492,1.0025,3.165;2.7341,.552,2.8025;2.5558,-.264,2.0781;2.9328,1.4751,2.2281;3.6529,.3,3.3629;-1.4374,-3.5901,8.2036;-1.3737,-1.3889,7.3232;-2.031,-.5326,7.1381;-3.1733,-2.1649,8.5971;-2.9929,.8391,11.2419;-2.3983,1.1152,12.134;-3.5297,-.0988,11.4774;-3.752,1.6281,11.0873;-2.1079,.6614,10.0111;-2.7354,.3944,9.1456;-1.5943,1.6058,9.7613;-1.053,-.4237,10.1804;-1.5213,-1.4091,10.3362;-.4501,-.2082,11.0901;-.0486,-.4913,9.0328;.4748,.5309,8.5923;.4732,-1.4786,8.9605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603088282484</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">0.000567996183 0.000110975366 0.016709947783 0.005353882752</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="126">-0.010789912 0.000025952 0.000066968 0.000226691 0.000286054 0.000314403 0.000389512 0.000599692 0.001363760 0.001545207 0.001659641 0.001911414 0.002945434 0.003094951 0.003711578 0.004516483 0.005006905 0.006031120 0.006941898 0.007975375 0.009385573 0.010482037 0.012928497 0.014258333 0.020601544 0.020754164 0.025801643 0.026668366 0.029282880 0.029735696 0.030368386 0.033979784 0.034584747 0.037502052 0.039275539 0.040468615 0.042997053 0.044843356 0.046988907 0.049499934 0.050822851 0.052455008 0.058592012 0.059014409 0.060721811 0.065038247 0.066620172 0.068116692 0.071027019 0.074796045 0.076818066 0.078249305 0.079081049 0.080430726 0.082438088 0.084655236 0.085101182 0.098590461 0.101338115 0.105417183 0.111139896 0.112103456 0.113512113 0.115573646 0.118924231 0.124236871 0.130441397 0.134406947 0.143844172 0.145359047 0.147576770 0.155196462 0.156402558 0.164587349 0.169614395 0.179203296 0.187849119 0.189716674 0.194521658 0.204697599 0.211809197 0.213444562 0.234922443 0.237030591 0.263196666 0.273512254 0.310750795 0.344693079 0.358998591 0.421421753 0.426617300 0.493866058 0.537442265 0.550313943 0.585865523 0.598547325 0.615202179 0.643840618 0.745541126 0.752768002 0.758601872 0.758730289 0.767687623 0.773001890 0.784006029 0.786761937 0.789784608 0.792923109 0.795521622 0.808151918 0.824213184 0.825820458 0.829851033 0.839719796 0.858164138 0.876203316 0.877777575 0.884665643 0.894069666 0.907874697 0.922270888 0.925426326 0.939054004 0.975485525 1.379720289 1.590420447</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="-4.54423694" y3="-4.57156622" z3="7.52219669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17982669" y3="-3.86154259" z3="6.76135291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41000844" y3="-5.11671451" z3="7.10289882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72508358" y3="-5.28609249" z3="7.70849125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92253226" y3="-3.82773537" z3="8.80039512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35561549" y3="-4.53137243" z3="9.53862653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7067856" y3="-3.08014415" z3="8.5752997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73790815" y3="-3.11790106" z3="9.45567566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96905423" y3="-3.85721307" z3="9.74000318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08203571" y3="-2.59089744" z3="10.36726687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.92930607" y3="-2.4752673" z3="8.01484749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26722492" y3="-1.62688959" z3="6.33205925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51272276" y3="-2.4569508" z3="5.63207197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65955697" y3="-1.95942192" z3="6.84716826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05864062" y3="-0.3690195" z3="5.52629838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28211336" y3="0.4428618" z3="6.2402652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83972334" y3="-0.06062074" z3="4.95370967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.2309328" y3="-0.54163062" z3="4.56317055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02564281" y3="-1.38424659" z3="3.87174666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13063854" y3="-0.83181997" z3="5.14027898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54576657" y3="0.71161867" z3="3.74641222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.74216853" y3="1.55092097" z3="4.4394509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64953076" y3="1.00106451" z3="3.1646762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73237211" y3="0.54229625" z3="2.79964741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.54973393" y3="-0.27327858" z3="2.0757457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93418183" y3="1.46432544" z3="2.22460428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65082954" y3="0.28661139" z3="3.35897768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43455759" y3="-3.58709221" z3="8.20628531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37543145" y3="-1.38625878" z3="7.32626888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03397088" y3="-0.53098124" z3="7.14080826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1721064" y3="-2.1647877" z3="8.60319947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.99221406" y3="0.84004797" z3="11.25017095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.39452324" y3="1.12119318" z3="12.13800626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52423994" y3="-0.09854657" z3="11.49139901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.75479263" y3="1.62595004" z3="11.09678373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.11134872" y3="0.66262699" z3="10.01630056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74072537" y3="0.39234775" z3="9.15251071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.60120268" y3="1.6088713" z3="9.76390947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05231438" y3="-0.41870469" z3="10.18367886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.51688624" y3="-1.40599403" z3="10.33991807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44874734" y3="-0.20111888" z3="11.09248927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04955073" y3="-0.48229577" z3="9.03443837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.46840963" y3="0.54213569" z3="8.59244834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.475796" y3="-1.46737972" z3="8.9604199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5442,-4.5716,7.5222;-4.1798,-3.8615,6.7614;-5.41,-5.1167,7.1029;-3.7251,-5.2861,7.7085;-4.9225,-3.8277,8.8004;-5.3556,-4.5314,9.5386;-5.7068,-3.0801,8.5753;-3.7379,-3.1179,9.4557;-2.9691,-3.8572,9.74;-4.082,-2.5909,10.3673;-1.9293,-2.4753,8.0148;-.2672,-1.6269,6.3321;-.5127,-2.457,5.6321;.6596,-1.9594,6.8472;.0586,-.369,5.5263;.2821,.4429,6.2403;-.8397,-.0606,4.9537;1.2309,-.5416,4.5632;1.0256,-1.3842,3.8717;2.1306,-.8318,5.1403;1.5458,.7116,3.7464;1.7422,1.5509,4.4395;.6495,1.0011,3.1647;2.7324,.5423,2.7996;2.5497,-.2733,2.0757;2.9342,1.4643,2.2246;3.6508,.2866,3.359;-1.4346,-3.5871,8.2063;-1.3754,-1.3863,7.3263;-2.034,-.531,7.1408;-3.1721,-2.1648,8.6032;-2.9922,.84,11.2502;-2.3945,1.1212,12.138;-3.5242,-.0985,11.4914;-3.7548,1.626,11.0968;-2.1113,.6626,10.0163;-2.7407,.3923,9.1525;-1.6012,1.6089,9.7639;-1.0523,-.4187,10.1837;-1.5169,-1.406,10.3399;-.4487,-.2011,11.0925;-.0496,-.4823,9.0344;.4684,.5421,8.5924;.4758,-1.4674,8.9604;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603089538821</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">0.000364495555 0.000059724271 0.025423490444 0.008396180048</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="126">-0.010795158 -0.000027775 0.000060814 0.000225247 0.000274998 0.000287683 0.000319312 0.000593820 0.001352154 0.001544547 0.001664583 0.001892141 0.002849168 0.003093781 0.003681239 0.004482916 0.004986361 0.006054064 0.006955548 0.007976948 0.009391850 0.010481015 0.012927796 0.014260965 0.020603271 0.020759952 0.025802760 0.026668377 0.029289373 0.029791199 0.030417394 0.033989891 0.034592006 0.037502040 0.039362729 0.040473070 0.042996993 0.044851401 0.046989898 0.049515022 0.050822415 0.052470957 0.058591286 0.059004590 0.060717135 0.065043898 0.066622096 0.068115876 0.071028507 0.074796417 0.076818860 0.078247403 0.079080881 0.080429863 0.082445607 0.084658927 0.085104739 0.098591446 0.101338976 0.105427675 0.111140114 0.112103593 0.113510823 0.115573855 0.118925305 0.124237533 0.130442925 0.134407307 0.143872923 0.145363334 0.147577222 0.155198128 0.156413599 0.164587162 0.169618555 0.179206342 0.187862967 0.189719341 0.194532916 0.204735470 0.211813807 0.213452652 0.234939327 0.237038780 0.263204446 0.273525060 0.310761683 0.344707467 0.359011991 0.421433732 0.426620370 0.493870832 0.537678398 0.550318658 0.585867321 0.598552566 0.615295701 0.643844255 0.745564627 0.752781775 0.758614381 0.758731103 0.767693341 0.773084135 0.784007579 0.786763643 0.789785029 0.792929812 0.795550337 0.808217950 0.824214156 0.825822591 0.829852229 0.839741211 0.858165480 0.876208692 0.877779377 0.884666292 0.894075530 0.907875345 0.922279744 0.925426590 0.939056690 0.975520119 1.379763795 1.590460397</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="-4.54960581" y3="-4.57893293" z3="7.52685687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18645285" y3="-3.87073624" z3="6.76376589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41649362" y3="-5.12457023" z3="7.1105757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73038006" y3="-5.29336297" z3="7.71295927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92481982" y3="-3.83228535" z3="8.80426968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35715985" y3="-4.53405617" z3="9.54467958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70879791" y3="-3.08440655" z3="8.5792456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73830434" y3="-3.12236617" z3="9.45593505">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96940264" y3="-3.86184955" z3="9.73967898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0801401" y3="-2.59386682" z3="10.36754895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93130386" y3="-2.48230014" z3="8.0118105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26774405" y3="-1.63082664" z3="6.33058475">
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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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05523207" y3="-0.37094115" z3="5.52683174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27408109" y3="0.44085542" z3="6.2423027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84298712" y3="-0.06534565" z3="4.95247739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.23074832" y3="-0.537332" z3="4.56658862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.03165416" y3="-1.38083795" z3="3.87441753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.13041316" y3="-0.82278147" z3="5.14609962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54090617" y3="0.71789715" z3="3.75102421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.73013288" y3="1.55821675" z3="4.44487258">
                           <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="2.73161812" y3="0.55587219" z3="2.80812657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55638839" y3="-0.26085672" z3="2.08365595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.92955303" y3="1.47915292" z3="2.2337048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.6498402" y3="0.3059323" z3="3.37047318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43769317" y3="-3.59482816" z3="8.20213181">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37660961" y3="-1.39301079" z3="7.32461808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03430002" y3="-0.53662144" z3="7.14131898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17356029" y3="-2.17083517" z3="8.6010268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98352966" y3="0.859026" z3="11.23769997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38493222" y3="1.13911529" z3="12.12521388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5249481" y3="-0.07315792" z3="11.48275577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.73828302" y3="1.65137353" z3="11.07857474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10173658" y3="0.66696736" z3="10.0066882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73188919" y3="0.39906364" z3="9.14261031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.58163437" y3="1.60699861" z3="9.75099182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05372417" y3="-0.42393953" z3="10.18147265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52861985" y3="-1.40617417" z3="10.33878283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45162478" y3="-0.20931359" z3="11.0919745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04700116" y3="-0.5007826" z3="9.0364059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.48392836" y3="0.51694743" z3="8.59428035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46758853" y3="-1.49182773" z3="8.96600123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5496,-4.5789,7.5269;-4.1865,-3.8707,6.7638;-5.4165,-5.1246,7.1106;-3.7304,-5.2934,7.713;-4.9248,-3.8323,8.8043;-5.3572,-4.5341,9.5447;-5.7088,-3.0844,8.5792;-3.7383,-3.1224,9.4559;-2.9694,-3.8618,9.7397;-4.0801,-2.5939,10.3675;-1.9313,-2.4823,8.0118;-.2677,-1.6308,6.3306;-.5114,-2.4605,5.6295;.6598,-1.9616,6.8454;.0552,-.3709,5.5268;.2741,.4409,6.2423;-.843,-.0653,4.9525;1.2307,-.5373,4.5666;1.0317,-1.3808,3.8744;2.1304,-.8228,5.1461;1.5409,.7179,3.751;1.7301,1.5582,4.4449;.6449,1.0022,3.1664;2.7316,.5559,2.8081;2.5564,-.2609,2.0837;2.9296,1.4792,2.2337;3.6498,.3059,3.3705;-1.4377,-3.5948,8.2021;-1.3766,-1.393,7.3246;-2.0343,-.5366,7.1413;-3.1736,-2.1708,8.601;-2.9835,.859,11.2377;-2.3849,1.1391,12.1252;-3.5249,-.0732,11.4828;-3.7383,1.6514,11.0786;-2.1017,.667,10.0067;-2.7319,.3991,9.1426;-1.5816,1.607,9.751;-1.0537,-.4239,10.1815;-1.5286,-1.4062,10.3388;-.4516,-.2093,11.092;-.047,-.5008,9.0364;.4839,.5169,8.5943;.4676,-1.4918,8.966;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603089242758</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">0.000507537185 0.000083848018 0.022408123985 0.007638034690</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="126">-0.010795741 0.000018757 0.000043922 0.000167991 0.000273393 0.000292617 0.000309502 0.000580482 0.001341212 0.001526790 0.001666981 0.001890938 0.002841518 0.003094189 0.003680538 0.004482546 0.004981604 0.006066956 0.006953434 0.007975674 0.009391516 0.010481349 0.012928055 0.014260973 0.020604101 0.020761455 0.025804228 0.026668387 0.029292582 0.029817333 0.030441640 0.033992881 0.034591031 0.037502144 0.039389846 0.040475115 0.042997012 0.044850659 0.046990079 0.049514343 0.050822394 0.052471826 0.058594788 0.059005693 0.060715546 0.065045919 0.066620844 0.068115624 0.071029873 0.074796736 0.076817431 0.078248080 0.079081044 0.080430985 0.082444540 0.084659702 0.085103898 0.098591377 0.101338979 0.105428498 0.111140381 0.112103597 0.113514245 0.115575368 0.118925705 0.124237715 0.130443038 0.134407404 0.143875640 0.145364929 0.147577130 0.155198194 0.156420868 0.164587181 0.169620900 0.179207723 0.187868722 0.189722417 0.194536147 0.204735329 0.211810893 0.213459090 0.234946220 0.237032092 0.263198465 0.273531955 0.310761559 0.344722285 0.359019166 0.421441144 0.426620090 0.493876980 0.537711961 0.550323408 0.585869365 0.598554985 0.615332611 0.643848448 0.745569445 0.752787205 0.758616269 0.758731456 0.767694091 0.773091842 0.784007274 0.786763594 0.789784689 0.792937738 0.795550629 0.808239781 0.824215181 0.825823115 0.829851454 0.839752308 0.858166045 0.876209926 0.877780314 0.884665383 0.894077286 0.907875296 0.922279477 0.925426021 0.939056629 0.975533866 1.379794606 1.590467740</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="-4.55021797" y3="-4.58998235" z3="7.53760686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.193023" y3="-3.88356027" z3="6.76987238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.41723627" y3="-5.14038448" z3="7.12758452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72756802" y3="-5.30088021" z3="7.72285131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92230249" y3="-3.83941045" z3="8.81373273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34864732" y3="-4.53990741" z3="9.55892141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71013737" y3="-3.09535282" z3="8.58938383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73568213" y3="-3.12256136" z3="9.45764454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96272833" y3="-3.85824905" z3="9.74030048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07557804" y3="-2.59263909" z3="10.36919503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.93668313" y3="-2.47894403" z3="8.0056619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.27829859" y3="-1.62611216" z3="6.32159657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.52772373" y3="-2.45101799" z3="5.61684937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.647434" y3="-1.96531754" z3="6.83412028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05231387" y3="-0.36480302" z3="5.52296856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27601696" y3="0.44286066" z3="6.24155205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84356367" y3="-0.05134481" z3="4.94903125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22757445" y3="-0.53585451" z3="4.56316017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02151972" y3="-1.37284086" z3="3.86508828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12345685" y3="-0.83396509" z3="5.14223552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.55204665" y3="0.72154377" z3="3.75649383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.74911914" y3="1.55511007" z3="4.45628468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.66007211" y3="1.01929029" z3="3.17227989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.74270378" y3="0.55294893" z3="2.81461263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55993939" y3="-0.25692763" z3="2.08431884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.95196116" y3="1.4778728" z3="2.24680226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.6570644" y3="0.28908992" z3="3.37699925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.44040119" y3="-3.5908191" z3="8.19347597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.38403388" y3="-1.3875199" z3="7.31903287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.04320797" y3="-0.53196135" z3="7.13695404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17822321" y3="-2.17108993" z3="8.59750846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98311387" y3="0.85769125" z3="11.23798983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38534164" y3="1.12976174" z3="12.12922329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52680606" y3="-0.07593723" z3="11.47461304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.73632218" y3="1.65237462" z3="11.08384995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10083772" y3="0.67206866" z3="10.00656141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73140411" y3="0.41124307" z3="9.14131249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57896797" y3="1.61169664" z3="9.75634369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05577359" y3="-0.42254019" z3="10.17494769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.53328069" y3="-1.40353373" z3="10.33037569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.45074358" y3="-0.21281633" z3="11.08450488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.05245145" y3="-0.49845833" z3="9.02699776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47850966" y3="0.51996993" z3="8.5864942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.46220518" y3="-1.4894037" z3="8.95503928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5502,-4.59,7.5376;-4.193,-3.8836,6.7699;-5.4172,-5.1404,7.1276;-3.7276,-5.3009,7.7229;-4.9223,-3.8394,8.8137;-5.3486,-4.5399,9.5589;-5.7101,-3.0954,8.5894;-3.7357,-3.1226,9.4576;-2.9627,-3.8582,9.7403;-4.0756,-2.5926,10.3692;-1.9367,-2.4789,8.0057;-.2783,-1.6261,6.3216;-.5277,-2.451,5.6168;.6474,-1.9653,6.8341;.0523,-.3648,5.523;.276,.4429,6.2416;-.8436,-.0513,4.949;1.2276,-.5359,4.5632;1.0215,-1.3728,3.8651;2.1235,-.834,5.1422;1.552,.7215,3.7565;1.7491,1.5551,4.4563;.6601,1.0193,3.1723;2.7427,.5529,2.8146;2.5599,-.2569,2.0843;2.952,1.4779,2.2468;3.6571,.2891,3.377;-1.4404,-3.5908,8.1935;-1.384,-1.3875,7.319;-2.0432,-.532,7.137;-3.1782,-2.1711,8.5975;-2.9831,.8577,11.238;-2.3853,1.1298,12.1292;-3.5268,-.0759,11.4746;-3.7363,1.6524,11.0838;-2.1008,.6721,10.0066;-2.7314,.4112,9.1413;-1.579,1.6117,9.7563;-1.0558,-.4225,10.1749;-1.5333,-1.4035,10.3304;-.4507,-.2128,11.0845;-.0525,-.4985,9.027;.4785,.52,8.5865;.4622,-1.4894,8.955;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603087058932</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">0.000609030547 0.000125028701 0.017150981822 0.007344707690</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="126">-0.010799003 0.000035727 0.000076673 0.000134077 0.000265233 0.000297415 0.000354403 0.000605152 0.001350635 0.001532706 0.001665953 0.001904120 0.002825745 0.003094198 0.003673658 0.004489885 0.004982572 0.006057463 0.006944097 0.007974499 0.009392005 0.010476160 0.012928488 0.014260908 0.020604170 0.020762750 0.025805982 0.026668463 0.029302054 0.029854786 0.030479350 0.033999905 0.034592476 0.037502413 0.039439186 0.040475208 0.042996996 0.044851196 0.046990258 0.049512775 0.050821724 0.052477952 0.058595312 0.059005451 0.060715656 0.065048047 0.066612840 0.068115822 0.071029743 0.074796779 0.076817564 0.078253754 0.079080391 0.080431304 0.082447388 0.084659950 0.085105169 0.098591581 0.101339054 0.105435126 0.111140484 0.112103609 0.113511974 0.115575909 0.118926988 0.124239548 0.130443323 0.134408157 0.143890549 0.145369138 0.147578331 0.155197865 0.156420876 0.164586877 0.169624287 0.179208933 0.187895931 0.189723329 0.194538875 0.204737751 0.211805737 0.213479311 0.234996967 0.237034328 0.263239454 0.273539492 0.310762945 0.344727321 0.359043409 0.421453988 0.426623274 0.493878730 0.537847910 0.550325320 0.585870459 0.598563270 0.615440930 0.643850855 0.745583015 0.752807131 0.758624793 0.758732177 0.767698985 0.773141410 0.784010086 0.786766047 0.789787097 0.792945834 0.795562516 0.808313262 0.824216501 0.825824112 0.829852338 0.839778296 0.858166992 0.876214240 0.877780790 0.884665998 0.894079855 0.907883837 0.922290704 0.925426455 0.939057264 0.975579751 1.379816644 1.590486578</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.54655286" y3="-4.57664738" z3="7.52664829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18526836" y3="-3.8672975" z3="6.76362267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.4123858" y3="-5.12413844" z3="7.11043354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72563863" y3="-5.28936579" z3="7.71221936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92301861" y3="-3.83113439" z3="8.80449998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3541726" y3="-4.5339638" z3="9.54459585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70819208" y3="-3.0844646" z3="8.57981467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73772382" y3="-3.11951876" z3="9.45654986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96808353" y3="-3.85798244" z3="9.7408984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08058296" y3="-2.59104822" z3="10.36781808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.9311687" y3="-2.47806906" z3="8.0126988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.26962511" y3="-1.62835196" z3="6.32942901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.51571822" y3="-2.45710734" z3="5.62813571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="0.65714657" y3="-1.96195297" z3="6.84374717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.05640858" y3="-0.36914456" z3="5.52582328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.2788333" y3="0.44167375" z3="6.24127497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84146777" y3="-0.06029444" z3="4.95271038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.22999946" y3="-0.53951111" z3="4.56392286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.02601665" y3="-1.38077381" z3="3.87047275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.12889059" y3="-0.83051254" z3="5.14182916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.54565186" y3="0.71556786" z3="3.7503014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.74039301" y3="1.55346083" z3="4.44549363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.65036937" y3="1.00582508" z3="3.16753834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.73407821" y3="0.54888125" z3="2.80538189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.55313266" y3="-0.26510868" z3="2.07923584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.93665867" y3="1.47235161" z3="2.23283867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="3.65154824" y3="0.29226045" z3="3.36594357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-1.43624014" y3="-3.58990702" z3="8.2040141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.37727577" y3="-1.38870533" z3="7.32444257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.03582587" y3="-0.53319165" z3="7.13996265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.1737139" y3="-2.16761159" z3="8.60148211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.98807821" y3="0.84894981" z3="11.24350863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.38989689" y3="1.12846718" z3="12.13166167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52518007" y3="-0.08676128" z3="11.48548621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-3.74655789" y3="1.63844746" z3="11.08803468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-2.10678217" y3="0.66512299" z3="10.01086189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73680523" y3="0.39675073" z3="9.14708694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.59161077" y3="1.60819267" z3="9.75723348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.05338146" y3="-0.42129448" z3="10.18097161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.52324482" y3="-1.40588218" z3="10.33802242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.44983041" y3="-0.20550465" z3="11.09013398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.04939135" y3="-0.49147721" z3="9.03312424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.47534734" y3="0.52972819" z3="8.59159127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.47057764" y3="-1.47956924" z3="8.96087633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-4.5466,-4.5766,7.5266;-4.1853,-3.8673,6.7636;-5.4124,-5.1241,7.1104;-3.7256,-5.2894,7.7122;-4.923,-3.8311,8.8045;-5.3542,-4.534,9.5446;-5.7082,-3.0845,8.5798;-3.7377,-3.1195,9.4565;-2.9681,-3.858,9.7409;-4.0806,-2.591,10.3678;-1.9312,-2.4781,8.0127;-.2696,-1.6284,6.3294;-.5157,-2.4571,5.6281;.6571,-1.962,6.8437;.0564,-.3691,5.5258;.2788,.4417,6.2413;-.8415,-.0603,4.9527;1.23,-.5395,4.5639;1.026,-1.3808,3.8705;2.1289,-.8305,5.1418;1.5457,.7156,3.7503;1.7404,1.5535,4.4455;.6504,1.0058,3.1675;2.7341,.5489,2.8054;2.5531,-.2651,2.0792;2.9367,1.4724,2.2328;3.6515,.2923,3.3659;-1.4362,-3.5899,8.204;-1.3773,-1.3887,7.3244;-2.0358,-.5332,7.14;-3.1737,-2.1676,8.6015;-2.9881,.8489,11.2435;-2.3899,1.1285,12.1317;-3.5252,-.0868,11.4855;-3.7466,1.6384,11.088;-2.1068,.6651,10.0109;-2.7368,.3968,9.1471;-1.5916,1.6082,9.7572;-1.0534,-.4213,10.181;-1.5232,-1.4059,10.338;-.4498,-.2055,11.0901;-.0494,-.4915,9.0331;.4753,.5297,8.5916;.4706,-1.4796,8.9609;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603089788613</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="126">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-156.20941270 14.20613145 25.15100178 40.99715726 46.57011090 55.78392074 63.36470837 65.50607661 87.60962771 100.03593725 116.04097512 123.04098925 141.57390773 147.05512209 178.70140409 200.60516015 224.79010881 246.47527389 247.57355964 259.03075879 266.78272499 270.07245145 296.96834511 352.36849200 369.80578956 403.11833222 416.34760307 458.28273842 485.07657180 559.29871131 671.04050751 712.52763585 743.78464976 747.51547559 758.79780599 764.79766910 782.20387208 795.42398528 860.31445832 864.04731208 880.54922092 882.29354542 913.94005162 926.87938573 945.13072901 979.34880388 986.17148860 1003.34868175 1028.43392308 1050.47944450 1076.53618634 1080.30274431 1095.15189093 1103.52030566 1122.77799912 1129.58804179 1140.69574089 1152.64538222 1156.87968516 1188.38126466 1197.79381907 1205.59378964 1238.27876759 1257.60835436 1265.20191739 1294.66495909 1303.64935685 1304.88828968 1327.85941195 1330.76815088 1335.05700285 1337.58929050 1339.78353100 1386.40718625 1390.45178256 1397.27228576 1405.02266707 1418.31423911 1422.30902081 1426.67287199 1430.72158777 1437.59495257 1467.44611177 1477.84554004 1481.20242722 1483.73413535 1485.74203534 1487.58651849 1490.33461058 1491.41930787 1491.82863672 1494.19312196 1497.74880049 1500.25956705 1502.12689025 1504.03567862 1509.38602021 1721.24063281 1775.16681881 2905.71169024 2944.90132304 2977.01160527 2981.70231282 3001.25347138 3007.30764232 3007.74152493 3007.88183793 3014.94160799 3021.02208775 3024.53518616 3030.98194469 3050.06363136 3062.08739262 3064.65029964 3075.59512979 3088.67392216 3098.63938598 3099.30634754 3104.06050554 3106.15023571 3108.54667078 3112.90721945 3119.16852161 3133.10966737 3144.66792698 3174.54989132</array>
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                        <atom elementType="H" id="a37" x3="1.37771429" y3="-1.8311938" z3="-1.36151015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.58209684" y3="-3.37653467" z3="-1.0006013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.2063257" y3="-2.27030304" z3="0.72411687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.96902148" y3="-1.53430827" z3="1.02653432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.3181525" y3="-3.14486821" z3="1.40238368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1930415" y3="-1.7227716" z3="0.99329358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.19102945" y3="-2.31822679" z3="0.5900372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.24427215" y3="-1.0671829" z3="1.8985517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.2766,3.2858,-.4414;2.2879,3.162,-.9136;3.7787,4.1535,-.9079;3.0949,3.5052,.624;4.1027,2.0124,-.6045;5.1212,2.162,-.1948;4.223,1.7844,-1.6806;3.4822,.8004,.0902;3.4085,.9881,1.1755;4.1225,-.0882,-.0766;1.1013,.8248,.3905;-1.4112,.8806,.3692;-1.4134,1.9937,.3821;-1.5822,.5874,1.4273;-2.595,.3846,-.4616;-2.5614,-.7188,-.475;-2.4732,.7267,-1.5096;-3.9521,.8492,.0619;-3.9731,1.9569,.115;-4.0777,.4907,1.1023;-5.134,.365,-.778;-5.1044,-.7392,-.8349;-5.0137,.7263,-1.8174;-6.4913,.8127,-.239;-6.5587,1.9156,-.1991;-7.3239,.4467,-.867;-6.6527,.4355,.7874;1.2821,1.4106,1.4591;-.1011,.3286,-.1342;-.0778,-.0344,-1.1672;2.2123,.5091,-.4175;2.7562,-3.4354,-.9269;2.8356,-4.3425,-.2979;3.6024,-2.7738,-.6647;2.8887,-3.7451,-1.9802;1.4237,-2.7219,-.7138;1.3777,-1.8312,-1.3615;.5821,-3.3765,-1.0006;1.2063,-2.2703,.7241;1.969,-1.5343,1.0265;1.3182,-3.1449,1.4024;-.193,-1.7228,.9933;-1.191,-2.3182,.59;-.2443,-1.0672,1.8986;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="3.27661886" y3="3.28577272" z3="-0.44144946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="2.28785755" y3="3.16201048" z3="-0.91362084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="3.77873072" y3="4.15347865" z3="-0.90794487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="3.094931" y3="3.50524504" z3="0.62397335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="4.10269185" y3="2.01241323" z3="-0.60448334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="5.12119444" y3="2.16200031" z3="-0.19475047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="4.22295791" y3="1.78440611" z3="-1.68060855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="3.48223354" y3="0.80040874" z3="0.09018651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="3.40846516" y3="0.9881372" z3="1.17547225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="4.12245789" y3="-0.08815641" z3="-0.07657091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.10126326" y3="0.82483853" z3="0.39050085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.41122177" y3="0.88058709" z3="0.36918187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.41344474" y3="1.99370736" z3="0.38213931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58219664" y3="0.58737858" z3="1.4272532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59503538" y3="0.38458263" z3="-0.46162997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.56138874" y3="-0.71880271" z3="-0.47500556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47319072" y3="0.72665674" z3="-1.50956505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.95210139" y3="0.8491804" z3="0.06192852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.97314889" y3="1.95685721" z3="0.11497626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-4.07774285" y3="0.49065369" z3="1.10228212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-5.13402494" y3="0.36496455" z3="-0.77797103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.10444846" y3="-0.73919613" z3="-0.83485173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.01371811" y3="0.72628573" z3="-1.81737761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-6.49127525" y3="0.81266484" z3="-0.23903638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-6.55868011" y3="1.91560236" z3="-0.19910648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-7.32393454" y3="0.44668669" z3="-0.86703365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-6.65274703" y3="0.43545167" z3="0.78735145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="1.28208495" y3="1.41060687" z3="1.45910669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.10111856" y3="0.32863845" z3="-0.1341617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.07782703" y3="-0.03442606" z3="-1.16724756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="2.21229305" y3="0.50907589" z3="-0.41750594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="2.75619211" y3="-3.43542209" z3="-0.9269339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="2.83563846" y3="-4.34250235" z3="-0.29791851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="3.60241133" y3="-2.77382412" z3="-0.66465933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="2.8886844" y3="-3.74506428" z3="-1.98018488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="1.42374398" y3="-2.72194124" z3="-0.71381411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.37771429" y3="-1.8311938" z3="-1.36151015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.58209684" y3="-3.37653467" z3="-1.0006013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.2063257" y3="-2.27030304" z3="0.72411687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.96902148" y3="-1.53430827" z3="1.02653432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.3181525" y3="-3.14486821" z3="1.40238368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.1930415" y3="-1.7227716" z3="0.99329358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.19102945" y3="-2.31822679" z3="0.5900372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.24427215" y3="-1.0671829" z3="1.8985517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:3.2766,3.2858,-.4414;2.2879,3.162,-.9136;3.7787,4.1535,-.9079;3.0949,3.5052,.624;4.1027,2.0124,-.6045;5.1212,2.162,-.1948;4.223,1.7844,-1.6806;3.4822,.8004,.0902;3.4085,.9881,1.1755;4.1225,-.0882,-.0766;1.1013,.8248,.3905;-1.4112,.8806,.3692;-1.4134,1.9937,.3821;-1.5822,.5874,1.4273;-2.595,.3846,-.4616;-2.5614,-.7188,-.475;-2.4732,.7267,-1.5096;-3.9521,.8492,.0619;-3.9731,1.9569,.115;-4.0777,.4907,1.1023;-5.134,.365,-.778;-5.1044,-.7392,-.8349;-5.0137,.7263,-1.8174;-6.4913,.8127,-.239;-6.5587,1.9156,-.1991;-7.3239,.4467,-.867;-6.6527,.4355,.7874;1.2821,1.4106,1.4591;-.1011,.3286,-.1342;-.0778,-.0344,-1.1672;2.2123,.5091,-.4175;2.7562,-3.4354,-.9269;2.8356,-4.3425,-.2979;3.6024,-2.7738,-.6647;2.8887,-3.7451,-1.9802;1.4237,-2.7219,-.7138;1.3777,-1.8312,-1.3615;.5821,-3.3765,-1.0006;1.2063,-2.2703,.7241;1.969,-1.5343,1.0265;1.3182,-3.1449,1.4024;-.193,-1.7228,.9933;-1.191,-2.3182,.59;-.2443,-1.0672,1.8986;</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">-774.603089788613</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393350201438</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.209739587175</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">0.411631416985</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415408155262</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.187681633351</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 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="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
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                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
