<?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="-4.91565743" y3="-4.95344572" z3="10.09717199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.63398113" y3="-4.50795511" z3="10.81140168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.37304993" y3="-5.75649038" z3="10.62671318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50157979" y3="-5.42461128" z3="9.28689616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95742203" y3="-3.90412927" z3="9.54051143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.25339308" y3="-4.36947958" z3="8.83086134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.35438144" y3="-3.46311627" z3="10.3551768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.68182315" y3="-2.78158098" z3="8.80092567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.38669738" y3="-2.27219157" z3="9.48553699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2531112" y3="-3.21271262" z3="7.95891144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14310786" y3="-2.07413196" z3="7.13061992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.4913044" y3="-1.11862226" z3="5.48995731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.24403649" y3="-1.08399179" z3="4.6704858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.91624885" y3="-2.0540613" z3="5.34011886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.52066787" y3="0.05247144" z3="5.34117438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.22057165" y3="-0.0356084" z3="6.1531808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06563045" y3="1.00819576" z3="5.49152749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1934886" y3="0.08993232" z3="3.99149323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55960185" y3="0.07406059" z3="3.17925777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78810347" y3="-0.83727677" z3="3.87868803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.10847326" y3="1.30197074" z3="3.78743224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50206656" y3="2.22728339" z3="3.84368425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52701599" y3="1.27200167" z3="2.7626497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.25691983" y3="1.39319305" z3="4.79209139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.93021861" y3="2.23829186" z3="4.55817517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.88386195" y3="1.53168749" z3="5.82067704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85689109" y3="0.46536786" z3="4.78790879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.43205436" y3="-3.09973967" z3="6.51857624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12448542" y3="-1.13748048" z3="6.8550189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.21471852" y3="-0.17712352" z3="7.3775771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80769965" y3="-1.79345039" z3="8.33468218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.00823027" y3="0.69085537" z3="10.66161744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.03710574" y3="0.87457668" z3="10.97184794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.52269442" y3="1.66885339" z3="10.61821475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.48880384" y3="0.09566344" z3="11.46107044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.0654642" y3="-0.03712673" z3="9.32080369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.39406806" y3="0.58925813" z3="8.53540313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.11312011" y3="-0.19057471" z3="9.00905004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63276251" y3="-1.39079643" z3="9.33308621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.7069123" y3="-1.29465748" z3="9.56569505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.18131432" y3="-2.01846566" z3="10.13433603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.46123693" y3="-2.16288359" z3="8.02300739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.5819109" y3="-2.07858041" z3="7.36594385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.05214438" y3="-3.11399155" z3="7.99321364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.9157,-4.9534,10.0972;-5.634,-4.508,10.8114;-4.373,-5.7565,10.6267;-5.5016,-5.4246,9.2869;-3.9574,-3.9041,9.5405;-3.2534,-4.3695,8.8309;-3.3544,-3.4631,10.3552;-4.6818,-2.7816,8.8009;-5.3867,-2.2722,9.4855;-5.2531,-3.2127,7.9589;-3.1431,-2.0741,7.1306;-1.4913,-1.1186,5.49;-2.244,-1.084,4.6705;-.9162,-2.0541,5.3401;-.5207,.0525,5.3412;.2206,-.0356,6.1532;-1.0656,1.0082,5.4915;.1935,.0899,3.9915;-.5596,.0741,3.1793;.7881,-.8373,3.8787;1.1085,1.302,3.7874;.5021,2.2273,3.8437;1.527,1.272,2.7626;2.2569,1.3932,4.7921;2.9302,2.2383,4.5582;1.8839,1.5317,5.8207;2.8569,.4654,4.7879;-3.4321,-3.0997,6.5186;-2.1245,-1.1375,6.855;-2.2147,-.1771,7.3776;-3.8077,-1.7935,8.3347;.0082,.6909,10.6616;-1.0371,.8746,10.9718;.5227,1.6689,10.6182;.4888,.0957,11.4611;.0655,-.0371,9.3208;-.3941,.5893,8.5354;1.1131,-.1906,9.0091;-.6328,-1.3908,9.3331;-1.7069,-1.2947,9.5657;-.1813,-2.0185,10.1343;-.4612,-2.1629,8.023;.5819,-2.0786,7.3659;-1.0521,-3.114,7.9932;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604806676934</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">0.003523955952 0.000404413869 0.029780872528 0.008703706376</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">-0.010726940 0.000060257 0.000080627 0.000140112 0.000171577 0.000299557 0.000426403 0.000540042 0.000928476 0.001188476 0.001248501 0.001911662 0.002477744 0.002719783 0.003108886 0.003907082 0.005084648 0.006168992 0.007256484 0.008009507 0.009276082 0.009789992 0.011195300 0.015619732 0.018215902 0.021072491 0.025520269 0.028022321 0.028311042 0.029876011 0.030274483 0.033237117 0.034669853 0.037239375 0.037907385 0.039110729 0.040436119 0.046249798 0.047383943 0.049829451 0.051748339 0.051959582 0.056610730 0.058732884 0.061339597 0.063730361 0.065982942 0.066993925 0.070558673 0.073120380 0.075696264 0.077027461 0.078101647 0.080248404 0.082410639 0.083430675 0.086286089 0.093842980 0.098559075 0.103409970 0.111884655 0.113133402 0.113434093 0.115299989 0.119325792 0.121859463 0.128694540 0.134802067 0.141242080 0.145311324 0.150046514 0.154751717 0.155092645 0.158765288 0.172339203 0.180781980 0.189135394 0.191512418 0.192819928 0.203397779 0.209554887 0.214918406 0.235060771 0.238888190 0.255423234 0.276261945 0.309796842 0.346085316 0.356608753 0.416124467 0.438736137 0.489080474 0.536119830 0.549458273 0.582061825 0.602662591 0.615903434 0.638562360 0.750400573 0.752120386 0.752960379 0.759921373 0.768679193 0.777229103 0.783267992 0.789012098 0.790431082 0.793378796 0.795674472 0.807902887 0.819429928 0.828572007 0.837668551 0.838860302 0.863684617 0.871372105 0.877526053 0.885918912 0.898011630 0.916868833 0.918518717 0.922211514 0.939861900 0.966844129 1.401234289 1.595476090</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="-4.91104675" y3="-4.95159813" z3="10.10064124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.63101182" y3="-4.50848277" z3="10.81477001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.3683389" y3="-5.75530562" z3="10.6291973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49536723" y3="-5.4216636" z3="9.28853544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95374082" y3="-3.89988902" z3="9.54681907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.24861483" y3="-4.36322258" z3="8.83706282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.35296488" y3="-3.45876877" z3="10.36331181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.67908057" y3="-2.77809583" z3="8.80646105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.38639959" y3="-2.27141481" z3="9.49105348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24897841" y3="-3.2123087" z3="7.96488664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14475472" y3="-2.06769656" z3="7.13093902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.50188905" y3="-1.10875038" z3="5.48241278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.24391727" y3="-1.07783502" z3="4.65276679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.92764869" y3="-2.04671514" z3="5.34220281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.52786262" y3="0.06002442" z3="5.3346393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.20897973" y3="-0.02109776" z3="6.15153588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.0730414" y3="1.01676419" z3="5.47693646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19519469" y3="0.09129717" z3="3.98933178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55326422" y3="0.07326907" z3="3.17296679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78924711" y3="-0.83714092" z3="3.88330678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.11281009" y3="1.30144592" z3="3.78563471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50768431" y3="2.22778867" z3="3.8384063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53417662" y3="1.26885963" z3="2.76210273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.25892456" y3="1.39307148" z3="4.7929548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.93336337" y3="2.237402" z3="4.55957056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.88372838" y3="1.53335225" z3="5.82055254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85842721" y3="0.46490471" z3="4.79118608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42074472" y3="-3.10785441" z3="6.53270812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1542663" y3="-1.11503008" z3="6.83705029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23259598" y3="-0.15889839" z3="7.36813323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80927267" y3="-1.78770482" z3="8.34019136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.00135422" y3="0.68556705" z3="10.66090301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.05016562" y3="0.86539539" z3="10.96140825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.50800498" y3="1.6660589" z3="10.61547171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.4764305" y3="0.09788779" z3="11.46762376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.07078167" y3="-0.04900268" z3="9.32436888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.3830911" y3="0.57125647" z3="8.53102326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.12215971" y3="-0.2010544" z3="9.02437175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62668122" y3="-1.40301492" z3="9.33583133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.70423737" y3="-1.3073718" z3="9.55180037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.18678389" y3="-2.02803783" z3="10.14558388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43679755" y3="-2.18239309" z3="8.0364002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.59553919" y3="-2.08822232" z3="7.37301615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.04990149" y3="-3.11638744" z3="7.97630234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.911,-4.9516,10.1006;-5.631,-4.5085,10.8148;-4.3683,-5.7553,10.6292;-5.4954,-5.4217,9.2885;-3.9537,-3.8999,9.5468;-3.2486,-4.3632,8.8371;-3.353,-3.4588,10.3633;-4.6791,-2.7781,8.8065;-5.3864,-2.2714,9.4911;-5.249,-3.2123,7.9649;-3.1448,-2.0677,7.1309;-1.5019,-1.1088,5.4824;-2.2439,-1.0778,4.6528;-.9276,-2.0467,5.3422;-.5279,.06,5.3346;.209,-.0211,6.1515;-1.073,1.0168,5.4769;.1952,.0913,3.9893;-.5533,.0733,3.173;.7892,-.8371,3.8833;1.1128,1.3014,3.7856;.5077,2.2278,3.8384;1.5342,1.2689,2.7621;2.2589,1.3931,4.793;2.9334,2.2374,4.5596;1.8837,1.5334,5.8206;2.8584,.4649,4.7912;-3.4207,-3.1079,6.5327;-2.1543,-1.115,6.8371;-2.2326,-.1589,7.3681;-3.8093,-1.7877,8.3402;-.0014,.6856,10.6609;-1.0502,.8654,10.9614;.508,1.6661,10.6155;.4764,.0979,11.4676;.0708,-.049,9.3244;-.3831,.5713,8.531;1.1222,-.2011,9.0244;-.6267,-1.403,9.3358;-1.7042,-1.3074,9.5518;-.1868,-2.028,10.1456;-.4368,-2.1824,8.0364;.5955,-2.0882,7.373;-1.0499,-3.1164,7.9763;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604655321990</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">0.002520743037 0.000372584661 0.024447412961 0.008705177406</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">-0.007702938 -0.000513308 0.000069018 0.000139167 0.000160745 0.000297552 0.000399325 0.000428988 0.000927739 0.001150524 0.001240351 0.002020813 0.002476414 0.002712332 0.003037798 0.003886977 0.004985762 0.006103435 0.007246503 0.007980283 0.009281635 0.009785446 0.011187323 0.015624065 0.018216043 0.021076345 0.025516700 0.028018152 0.028307901 0.029864898 0.030264439 0.033233575 0.034633882 0.037231928 0.037906734 0.039109685 0.040433812 0.046249792 0.047384279 0.049829841 0.051748984 0.051960249 0.056610308 0.058734709 0.061339280 0.063729998 0.065981817 0.066993827 0.070557862 0.073120441 0.075690966 0.077028225 0.078101480 0.080248074 0.082412807 0.083427838 0.086277763 0.093843091 0.098557545 0.103409820 0.111884253 0.113133440 0.113434011 0.115298610 0.119326364 0.121858888 0.128695905 0.134804941 0.141244072 0.145312356 0.150048737 0.154751686 0.155092830 0.158765642 0.172339380 0.180781877 0.189135319 0.191513475 0.192819540 0.203398041 0.209581059 0.214941549 0.235060329 0.238942411 0.255444185 0.276274729 0.309815189 0.346085181 0.356607716 0.416125209 0.438741855 0.489091672 0.536141529 0.549464003 0.582062898 0.602662696 0.615902839 0.638574270 0.750561852 0.752192713 0.752960357 0.759923546 0.768679214 0.777290842 0.783275408 0.789011957 0.790431019 0.793404761 0.795675052 0.807903052 0.819429909 0.828572356 0.837668290 0.838870581 0.863684576 0.871372788 0.877533009 0.885920143 0.898012045 0.916878648 0.918519580 0.922211962 0.939861358 0.966879537 1.401921264 1.595669126</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="-4.9031475" y3="-4.94830006" z3="10.10714624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.62599857" y3="-4.50727133" z3="10.81968048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.35999103" y3="-5.75115903" z3="10.63656957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.48433938" y3="-5.41917837" z3="9.29325436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94701317" y3="-3.89411056" z3="9.55594999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.23892846" y3="-4.35581556" z3="8.84813993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.34986294" y3="-3.45122632" z3="10.37425167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.6734844" y3="-2.77477966" z3="8.81275475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.38283782" y3="-2.26879126" z3="9.49596108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24167473" y3="-3.21237509" z3="7.97173418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14442621" y3="-2.0624029" z3="7.13197492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.51495353" y3="-1.09691816" z3="5.47325419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.25442764" y3="-1.05778453" z3="4.64190832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.95046886" y3="-2.03991425" z3="5.32932978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.5316313" y3="0.06489662" z3="5.32888279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.20096706" y3="-0.0202376" z3="6.14934542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07163253" y3="1.02508059" z3="5.4676713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19783652" y3="0.09063574" z3="3.98689358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54675554" y3="0.0713944" z3="3.16702824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79069705" y3="-0.83921843" z3="3.88671272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.11851723" y3="1.29853966" z3="3.78342925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51473706" y3="2.2260879" z3="3.83072553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54419505" y3="1.26209686" z3="2.76178033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26058644" y3="1.39148649" z3="4.7952279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.93681228" y3="2.23457847" z3="4.56245659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.88134026" y3="1.53473982" z3="5.82095688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85921347" y3="0.46274281" z3="4.79820678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41259062" y3="-3.10966992" z3="6.54165064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17029711" y3="-1.10019038" z3="6.82562979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24521573" y3="-0.1454981" z3="7.3591471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80602396" y3="-1.78346767" z3="8.34504108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.01813286" y3="0.67758549" z3="10.66280424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.07137202" y3="0.85455848" z3="10.9494443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.48810209" y3="1.65974461" z3="10.62000293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.45198308" y3="0.09462688" z3="11.47744972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.07326642" y3="-0.06047673" z3="9.32936106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37111031" y3="0.55669581" z3="8.52825595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.1289973" y3="-0.2113906" z3="9.04393579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62391568" y3="-1.41472248" z3="9.33355326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.70341274" y3="-1.32006926" z3="9.53904916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.19220219" y3="-2.04207147" z3="10.14558718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42358238" y3="-2.18918881" z3="8.03415586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60665536" y3="-2.08430382" z3="7.37139864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.04283924" y3="-3.11557095" z3="7.95467938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.9031,-4.9483,10.1071;-5.626,-4.5073,10.8197;-4.36,-5.7512,10.6366;-5.4843,-5.4192,9.2933;-3.947,-3.8941,9.5559;-3.2389,-4.3558,8.8481;-3.3499,-3.4512,10.3743;-4.6735,-2.7748,8.8128;-5.3828,-2.2688,9.496;-5.2417,-3.2124,7.9717;-3.1444,-2.0624,7.132;-1.515,-1.0969,5.4733;-2.2544,-1.0578,4.6419;-.9505,-2.0399,5.3293;-.5316,.0649,5.3289;.201,-.0202,6.1493;-1.0716,1.0251,5.4677;.1978,.0906,3.9869;-.5468,.0714,3.167;.7907,-.8392,3.8867;1.1185,1.2985,3.7834;.5147,2.2261,3.8307;1.5442,1.2621,2.7618;2.2606,1.3915,4.7952;2.9368,2.2346,4.5625;1.8813,1.5347,5.821;2.8592,.4627,4.7982;-3.4126,-3.1097,6.5417;-2.1703,-1.1002,6.8256;-2.2452,-.1455,7.3591;-3.806,-1.7835,8.345;-.0181,.6776,10.6628;-1.0714,.8546,10.9494;.4881,1.6597,10.62;.452,.0946,11.4774;.0733,-.0605,9.3294;-.3711,.5567,8.5283;1.129,-.2114,9.0439;-.6239,-1.4147,9.3336;-1.7034,-1.3201,9.539;-.1922,-2.0421,10.1456;-.4236,-2.1892,8.0342;.6067,-2.0843,7.3714;-1.0428,-3.1156,7.9547;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604665873975</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">0.000760926146 0.000134517626 0.031361033327 0.008707232895</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">-0.008057014 0.000063421 0.000075179 0.000139566 0.000173249 0.000301215 0.000427133 0.000545353 0.000931000 0.001193617 0.001246090 0.001999749 0.002477035 0.002717423 0.003078256 0.003888323 0.004996559 0.006123906 0.007247544 0.007987420 0.009281905 0.009788376 0.011188686 0.015621355 0.018217344 0.021078556 0.025514913 0.028022089 0.028308102 0.029866449 0.030263345 0.033235315 0.034643526 0.037232306 0.037906171 0.039109610 0.040436094 0.046249802 0.047384405 0.049831328 0.051747800 0.051959929 0.056611053 0.058733772 0.061340643 0.063730051 0.065983339 0.066993962 0.070560848 0.073120606 0.075697704 0.077028967 0.078103948 0.080248901 0.082412536 0.083432682 0.086283448 0.093843067 0.098558652 0.103412832 0.111885407 0.113133561 0.113434114 0.115300285 0.119326731 0.121858579 0.128697022 0.134808727 0.141252028 0.145320555 0.150051482 0.154751663 0.155092927 0.158766136 0.172339975 0.180784564 0.189138680 0.191513124 0.192824346 0.203408526 0.209582508 0.214946257 0.235062470 0.238937364 0.255457698 0.276276778 0.309829997 0.346087202 0.356613122 0.416126151 0.438741256 0.489094300 0.536142141 0.549478480 0.582073530 0.602665451 0.615914396 0.638575145 0.750561100 0.752193946 0.752960361 0.759939712 0.768680306 0.777294178 0.783275442 0.789020610 0.790431343 0.793403862 0.795675071 0.807906124 0.819431082 0.828572327 0.837672637 0.838870688 0.863687333 0.871373936 0.877535902 0.885938995 0.898021402 0.916940703 0.918519098 0.922224266 0.939864520 0.966956141 1.402091559 1.595667123</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="-4.88910178" y3="-4.94140009" z3="10.1161718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.61524671" y3="-4.50147108" z3="10.82604149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.34294161" y3="-5.73987318" z3="10.64915832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.46667821" y3="-5.41774906" z3="9.30289041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93715139" y3="-3.88442862" z3="9.56305291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.2259803" y3="-4.34497275" z3="8.85753094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.34300175" y3="-3.43652946" z3="10.38080284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.66805258" y3="-2.770665" z3="8.81574739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37894743" y3="-2.26458785" z3="9.49727427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.23496914" y3="-3.21351281" z3="7.97662104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.1442049" y3="-2.0576878" z3="7.13034217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52192554" y3="-1.0893367" z3="5.46630724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26387409" y3="-1.04167524" z3="4.63727143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.96417178" y3="-2.03554661" z3="5.31649583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53238804" y3="0.06728913" z3="5.32398268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19879984" y3="-0.02205656" z3="6.14511161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06758872" y3="1.03013389" z3="5.46277985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19912137" y3="0.08953267" z3="3.98319551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54395592" y3="0.07111637" z3="3.16197607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78969462" y3="-0.8419928" z3="3.88555448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.12343638" y3="1.2946895" z3="3.7800506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52157403" y3="2.22377869" z3="3.82161626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.5537253" y3="1.253972" z3="2.76047984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26090969" y3="1.38820912" z3="4.79698618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.94075253" y3="2.22839652" z3="4.56416847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87704021" y3="1.53661728" z3="5.82028907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85667802" y3="0.45764343" z3="4.80672102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.40949596" y3="-3.1072991" z3="6.54319513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17331449" y3="-1.0940674" z3="6.82083697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2485835" y3="-0.13906266" z3="7.35381931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80438995" y3="-1.77792724" z3="8.34386502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.03764768" y3="0.66431976" z3="10.67055558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.09439281" y3="0.84140957" z3="10.94384526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.47048286" y3="1.64589477" z3="10.63815069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.42062205" y3="0.07761156" z3="11.48911755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.07007446" y3="-0.06858626" z3="9.33564527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36497111" y3="0.55166369" z3="8.53193648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.12907744" y3="-0.21765845" z3="9.06195423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62690742" y3="-1.42303716" z3="9.32716127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.70658318" y3="-1.32957431" z3="9.53109059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.19728792" y3="-2.05703096" z3="10.13480495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42341556" y3="-2.18678775" z3="8.02194665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60834604" y3="-2.07533116" z3="7.36255377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.04152714" y3="-3.11304258" z3="7.9332744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8891,-4.9414,10.1162;-5.6152,-4.5015,10.826;-4.3429,-5.7399,10.6492;-5.4667,-5.4177,9.3029;-3.9372,-3.8844,9.5631;-3.226,-4.345,8.8575;-3.343,-3.4365,10.3808;-4.6681,-2.7707,8.8157;-5.3789,-2.2646,9.4973;-5.235,-3.2135,7.9766;-3.1442,-2.0577,7.1303;-1.5219,-1.0893,5.4663;-2.2639,-1.0417,4.6373;-.9642,-2.0355,5.3165;-.5324,.0673,5.324;.1988,-.0221,6.1451;-1.0676,1.0301,5.4628;.1991,.0895,3.9832;-.544,.0711,3.162;.7897,-.842,3.8856;1.1234,1.2947,3.7801;.5216,2.2238,3.8216;1.5537,1.254,2.7605;2.2609,1.3882,4.797;2.9408,2.2284,4.5642;1.877,1.5366,5.8203;2.8567,.4576,4.8067;-3.4095,-3.1073,6.5432;-2.1733,-1.0941,6.8208;-2.2486,-.1391,7.3538;-3.8044,-1.7779,8.3439;-.0376,.6643,10.6706;-1.0944,.8414,10.9438;.4705,1.6459,10.6382;.4206,.0776,11.4891;.0701,-.0686,9.3356;-.365,.5517,8.5319;1.1291,-.2177,9.062;-.6269,-1.423,9.3272;-1.7066,-1.3296,9.5311;-.1973,-2.057,10.1348;-.4234,-2.1868,8.0219;.6083,-2.0753,7.3626;-1.0415,-3.113,7.9333;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604695076285</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">0.000865507233 0.000123843940 0.027870903764 0.008703746500</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">-0.008119268 0.000067997 0.000123816 0.000144476 0.000182263 0.000302886 0.000429479 0.000558231 0.000931053 0.001197150 0.001245732 0.002005980 0.002477019 0.002717477 0.003079644 0.003889169 0.004999838 0.006127587 0.007252059 0.007988706 0.009282333 0.009793519 0.011188656 0.015624516 0.018217800 0.021079799 0.025517839 0.028021712 0.028308230 0.029866453 0.030265089 0.033235416 0.034644289 0.037233539 0.037906793 0.039109674 0.040436180 0.046249785 0.047384398 0.049831250 0.051750103 0.051960273 0.056610999 0.058733531 0.061340535 0.063729839 0.065982786 0.066993921 0.070561080 0.073120459 0.075697802 0.077029059 0.078104039 0.080249808 0.082412428 0.083433472 0.086284183 0.093843083 0.098558779 0.103412577 0.111885353 0.113133556 0.113433858 0.115300347 0.119326762 0.121859313 0.128696840 0.134808553 0.141251618 0.145320335 0.150051253 0.154751907 0.155092595 0.158766086 0.172339799 0.180784710 0.189140285 0.191513142 0.192823845 0.203407944 0.209583237 0.214947553 0.235062052 0.238939332 0.255459659 0.276278718 0.309829767 0.346087290 0.356612982 0.416126052 0.438741075 0.489095472 0.536142183 0.549479655 0.582074745 0.602665518 0.615919762 0.638575447 0.750566270 0.752196089 0.752960394 0.759939795 0.768680275 0.777294488 0.783276540 0.789020828 0.790431666 0.793403659 0.795675063 0.807907179 0.819431088 0.828572270 0.837672962 0.838871482 0.863687307 0.871373769 0.877537638 0.885939302 0.898021600 0.916940849 0.918520644 0.922225514 0.939864384 0.966963220 1.402117146 1.595667007</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="-4.87368955" y3="-4.9334642" z3="10.12601946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.60255099" y3="-4.49446308" z3="10.83365308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.32327784" y3="-5.72652189" z3="10.66276652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.44822972" y3="-5.4165422" z3="9.31453619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92739827" y3="-3.87353518" z3="9.56885262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.21343938" y3="-4.33308153" z3="8.86542834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.3357514" y3="-3.41936162" z3="10.3849422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.66415956" y3="-2.76661569" z3="8.81713538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37696574" y3="-2.26078283" z3="9.49678982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22919973" y3="-3.21544621" z3="7.97995769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14518861" y3="-2.05345423" z3="7.12773206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52499886" y3="-1.08484878" z3="5.46130091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26984883" y3="-1.03392489" z3="4.63505192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.96917016" y3="-2.03147802" z3="5.30783889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53379238" y3="0.07018024" z3="5.31883221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19621136" y3="-0.01992354" z3="6.14088299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06755962" y3="1.0340815" z3="5.45585514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19978366" y3="0.08907478" z3="3.9791135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54179804" y3="0.07175868" z3="3.15644428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78797329" y3="-0.84421594" z3="3.88385821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.12809835" y3="1.29122916" z3="3.77640044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52882505" y3="2.22215306" z3="3.81366062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56183336" y3="1.24683791" z3="2.75847194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.2621912" y3="1.38380087" z3="4.79717341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.94623672" y3="2.22047896" z3="4.56396493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87513824" y3="1.53724481" z3="5.81848722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85406905" y3="0.45085965" z3="4.81250449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41146275" y3="-3.10274862" z3="6.5410993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17149941" y3="-1.09167666" z3="6.81841664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2469203" y3="-0.13633985" z3="7.35102571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80497723" y3="-1.77208493" z3="8.3406142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.05615434" y3="0.64908157" z3="10.68119154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.11535148" y3="0.82551479" z3="10.94465043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.45347299" y3="1.63037781" z3="10.66084514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.39275115" y3="0.05611204" z3="11.50043661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.06405021" y3="-0.07516633" z3="9.34267481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36411719" y3="0.55014935" z3="8.53914933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.12534497" y3="-0.22183343" z3="9.07729321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63215858" y3="-1.42984194" z3="9.32004575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.71207629" y3="-1.33813731" z3="9.5240922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.20309233" y3="-2.07136107" z3="10.12230003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42679449" y3="-2.18089404" z3="8.00733736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.6065894" y3="-2.06143459" z3="7.35072663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03930775" y3="-3.11036924" z3="7.91281949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8737,-4.9335,10.126;-5.6026,-4.4945,10.8337;-4.3233,-5.7265,10.6628;-5.4482,-5.4165,9.3145;-3.9274,-3.8735,9.5689;-3.2134,-4.3331,8.8654;-3.3358,-3.4194,10.3849;-4.6642,-2.7666,8.8171;-5.377,-2.2608,9.4968;-5.2292,-3.2154,7.98;-3.1452,-2.0535,7.1277;-1.525,-1.0848,5.4613;-2.2698,-1.0339,4.6351;-.9692,-2.0315,5.3078;-.5338,.0702,5.3188;.1962,-.0199,6.1409;-1.0676,1.0341,5.4559;.1998,.0891,3.9791;-.5418,.0718,3.1564;.788,-.8442,3.8839;1.1281,1.2912,3.7764;.5288,2.2222,3.8137;1.5618,1.2468,2.7585;2.2622,1.3838,4.7972;2.9462,2.2205,4.564;1.8751,1.5372,5.8185;2.8541,.4509,4.8125;-3.4115,-3.1027,6.5411;-2.1715,-1.0917,6.8184;-2.2469,-.1363,7.351;-3.805,-1.7721,8.3406;-.0562,.6491,10.6812;-1.1154,.8255,10.9447;.4535,1.6304,10.6608;.3928,.0561,11.5004;.0641,-.0752,9.3427;-.3641,.5501,8.5391;1.1253,-.2218,9.0773;-.6322,-1.4298,9.32;-1.7121,-1.3381,9.5241;-.2031,-2.0714,10.1223;-.4268,-2.1809,8.0073;.6066,-2.0614,7.3507;-1.0393,-3.1104,7.9128;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604716713934</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">0.000931507053 0.000111815332 0.025918039891 0.008707431832</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">-0.008099945 0.000065387 0.000124671 0.000149835 0.000168748 0.000301862 0.000430390 0.000550856 0.000931490 0.001196649 0.001246696 0.002015163 0.002477093 0.002717436 0.003079153 0.003891427 0.004999887 0.006126017 0.007251720 0.007987504 0.009282321 0.009794095 0.011188627 0.015623873 0.018217754 0.021079082 0.025517316 0.028021474 0.028308421 0.029866220 0.030264538 0.033235028 0.034642185 0.037233342 0.037906657 0.039109669 0.040435793 0.046249775 0.047384330 0.049831030 0.051749798 0.051960111 0.056611004 0.058733207 0.061340409 0.063730312 0.065982572 0.066993809 0.070560243 0.073120341 0.075696800 0.077028787 0.078102755 0.080248976 0.082412364 0.083431825 0.086282983 0.093843096 0.098558501 0.103412717 0.111885147 0.113133508 0.113433757 0.115300044 0.119326770 0.121858718 0.128696716 0.134808621 0.141251466 0.145320342 0.150050785 0.154751819 0.155092266 0.158766195 0.172339742 0.180784617 0.189139730 0.191513144 0.192824176 0.203407578 0.209582378 0.214946389 0.235061186 0.238939494 0.255456376 0.276274931 0.309829730 0.346087351 0.356613279 0.416125995 0.438740990 0.489095216 0.536142018 0.549479516 0.582074678 0.602665514 0.615920214 0.638575366 0.750565299 0.752195749 0.752960350 0.759939877 0.768680265 0.777295401 0.783276337 0.789020846 0.790431527 0.793403630 0.795675043 0.807907590 0.819430989 0.828572237 0.837673235 0.838871420 0.863687325 0.871373537 0.877536853 0.885939189 0.898021891 0.916940807 0.918520028 0.922225389 0.939864180 0.966962117 1.402105549 1.595666234</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="-4.85706383" y3="-4.92454701" z3="10.13532983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.58789022" y3="-4.486891" z3="10.84173808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.30149748" y3="-5.71202458" z3="10.67497905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.42937076" y3="-5.41440003" z3="9.32635107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91742535" y3="-3.86136549" z3="9.57310961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.20131205" y3="-4.31962369" z3="8.87096691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.32748452" y3="-3.40092166" z3="10.38686737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.66098206" y3="-2.76136009" z3="8.81794021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37507856" y3="-2.25603118" z3="9.49650809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22499261" y3="-3.21603379" z3="7.98331129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14721065" y3="-2.04806002" z3="7.12405559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.5258386" y3="-1.0816876" z3="5.45740383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27326429" y3="-1.02984977" z3="4.63367685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97053219" y3="-2.02812283" z3="5.30124786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53495067" y3="0.07343158" z3="5.3134676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19376765" y3="-0.01438833" z3="6.13678459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06920815" y3="1.03755939" z3="5.4470175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20092645" y3="0.08844915" z3="3.97499664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53906543" y3="0.0706903" z3="3.15088458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78762066" y3="-0.84609417" z3="3.88302339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13206042" y3="1.28828161" z3="3.77161872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53469188" y3="2.22057843" z3="3.80480828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56838739" y3="1.24022152" z3="2.75497186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26363349" y3="1.38108541" z3="4.79517801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.9508899" y3="2.21479308" z3="4.560872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87430304" y3="1.53938271" z3="5.81485756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85246802" y3="0.44635004" z3="4.81559138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41654176" y3="-3.09574933" z3="6.53644831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16833052" y3="-1.0901339" z3="6.8165949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24189989" y3="-0.13480058" z3="7.34960247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80676267" y3="-1.76489758" z3="8.3362029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.0746802" y3="0.63277851" z3="10.69272751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.13605965" y3="0.80789032" z3="10.94808643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.43533916" y3="1.6140135" z3="10.6832936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.36683311" y3="0.03419537" z3="11.51194064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.05655103" y3="-0.08301263" z3="9.35061992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36627709" y3="0.54700092" z3="8.54785729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.11991612" y3="-0.22691329" z3="9.09216305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63825598" y3="-1.4380571" z3="9.31494895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.71828775" y3="-1.3484351" z3="9.51915249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.20933793" y3="-2.08623529" z3="10.11189378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.4310726" y3="-2.17708551" z3="7.99543947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60408423" y3="-2.05113022" z3="7.34219803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03916087" y3="-3.10946275" z3="7.89564533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8571,-4.9245,10.1353;-5.5879,-4.4869,10.8417;-4.3015,-5.712,10.675;-5.4294,-5.4144,9.3264;-3.9174,-3.8614,9.5731;-3.2013,-4.3196,8.871;-3.3275,-3.4009,10.3869;-4.661,-2.7614,8.8179;-5.3751,-2.256,9.4965;-5.225,-3.216,7.9833;-3.1472,-2.0481,7.1241;-1.5258,-1.0817,5.4574;-2.2733,-1.0298,4.6337;-.9705,-2.0281,5.3012;-.535,.0734,5.3135;.1938,-.0144,6.1368;-1.0692,1.0376,5.447;.2009,.0884,3.975;-.5391,.0707,3.1509;.7876,-.8461,3.883;1.1321,1.2883,3.7716;.5347,2.2206,3.8048;1.5684,1.2402,2.755;2.2636,1.3811,4.7952;2.9509,2.2148,4.5609;1.8743,1.5394,5.8149;2.8525,.4464,4.8156;-3.4165,-3.0957,6.5364;-2.1683,-1.0901,6.8166;-2.2419,-.1348,7.3496;-3.8068,-1.7649,8.3362;-.0747,.6328,10.6927;-1.1361,.8079,10.9481;.4353,1.614,10.6833;.3668,.0342,11.5119;.0566,-.083,9.3506;-.3663,.547,8.5479;1.1199,-.2269,9.0922;-.6383,-1.4381,9.3149;-1.7183,-1.3484,9.5192;-.2093,-2.0862,10.1119;-.4311,-2.1771,7.9954;.6041,-2.0511,7.3422;-1.0392,-3.1095,7.8956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604733471827</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">0.000517352979 0.000070217153 0.023820953358 0.008710988601</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">-0.008113440 0.000064592 0.000119950 0.000148633 0.000166948 0.000303055 0.000430697 0.000549248 0.000931425 0.001196603 0.001246706 0.002014830 0.002477099 0.002717536 0.003079526 0.003890988 0.004999919 0.006126987 0.007251086 0.007987337 0.009282086 0.009794243 0.011188780 0.015622973 0.018217802 0.021079658 0.025517202 0.028021814 0.028308474 0.029866066 0.030264401 0.033235013 0.034642363 0.037233306 0.037906544 0.039109617 0.040435839 0.046249764 0.047384264 0.049830772 0.051749600 0.051960048 0.056610900 0.058732194 0.061340179 0.063730078 0.065982103 0.066993684 0.070559982 0.073120180 0.075696876 0.077028746 0.078102189 0.080248564 0.082412367 0.083431390 0.086283368 0.093843117 0.098558593 0.103412641 0.111885188 0.113133447 0.113433296 0.115300131 0.119326854 0.121858637 0.128696634 0.134808604 0.141251117 0.145319778 0.150050796 0.154751780 0.155091934 0.158766260 0.172339670 0.180784594 0.189139637 0.191513344 0.192824369 0.203407546 0.209581764 0.214946322 0.235060355 0.238939471 0.255453602 0.276270950 0.309829682 0.346087269 0.356613271 0.416125975 0.438740998 0.489094857 0.536141718 0.549479401 0.582074562 0.602665427 0.615920451 0.638575063 0.750565467 0.752195826 0.752960316 0.759939879 0.768680095 0.777295861 0.783276205 0.789020570 0.790431496 0.793403579 0.795674999 0.807907364 0.819430659 0.828572113 0.837673303 0.838871269 0.863687220 0.871373068 0.877536338 0.885938793 0.898021959 0.916938966 0.918519478 0.922224905 0.939863858 0.966951992 1.402106105 1.595663706</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="-4.84126322" y3="-4.91534361" z3="10.14421563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57413068" y3="-4.47903295" z3="10.84934095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.28091857" y3="-5.69748158" z3="10.68665471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.41120177" y3="-5.41156818" z3="9.33746685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90792295" y3="-3.84909169" z3="9.5774406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.18950884" y3="-4.30606957" z3="8.87673592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.32003632" y3="-3.38254334" z3="10.38918691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65777927" y3="-2.75594478" z3="8.81853789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37363054" y3="-2.25120272" z3="9.49566879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22013887" y3="-3.2165591" z3="7.98607752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.148817" y3="-2.04271487" z3="7.12052313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52727775" y3="-1.07818057" z3="5.45257318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27627627" y3="-1.02587318" z3="4.63032737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97258147" y3="-2.02476715" z3="5.29501104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53611664" y3="0.0766385" z3="5.30729586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19096664" y3="-0.00916987" z3="6.13225948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07058632" y3="1.04119926" z3="5.43697506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20245807" y3="0.08733944" z3="3.97029041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53577211" y3="0.06825608" z3="3.14460724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78815657" y3="-0.84819241" z3="3.8822535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13577887" y3="1.28525241" z3="3.76562897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53980971" y3="2.21858366" z3="3.79467547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57440837" y3="1.23351267" z3="2.75014977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26511587" y3="1.37920163" z3="4.79157119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95477592" y3="2.2105532" z3="4.55599765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8737209" y3="1.54189617" z3="5.80975003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85175799" y3="0.44322948" z3="4.81674825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41971257" y3="-3.09042513" z3="6.53337041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16721838" y3="-1.08676325" z3="6.81307653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23844384" y3="-0.1316045" z3="7.34665313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80842711" y3="-1.75759101" z3="8.33204285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.09217103" y3="0.6153845" z3="10.70623272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.15529259" y3="0.78764124" z3="10.9558402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.4168771" y3="1.5971557" z3="10.70711455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.34443293" y3="0.01142869" z3="11.52400854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.04836469" y3="-0.0909777" z3="9.36015111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37064342" y3="0.5437982" z3="8.55920125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.11336497" y3="-0.23152215" z3="9.10696181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64449742" y3="-1.4465603" z3="9.31137751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72518588" y3="-1.35945522" z3="9.51338399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.21712704" y3="-2.10074529" z3="10.10425586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43286887" y3="-2.17402218" z3="7.98601677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60392421" y3="-2.03984554" z3="7.3363329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03672786" y3="-3.1084357" z3="7.87838934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8413,-4.9153,10.1442;-5.5741,-4.479,10.8493;-4.2809,-5.6975,10.6867;-5.4112,-5.4116,9.3375;-3.9079,-3.8491,9.5774;-3.1895,-4.3061,8.8767;-3.32,-3.3825,10.3892;-4.6578,-2.7559,8.8185;-5.3736,-2.2512,9.4957;-5.2201,-3.2166,7.9861;-3.1488,-2.0427,7.1205;-1.5273,-1.0782,5.4526;-2.2763,-1.0259,4.6303;-.9726,-2.0248,5.295;-.5361,.0766,5.3073;.191,-.0092,6.1323;-1.0706,1.0412,5.437;.2025,.0873,3.9703;-.5358,.0683,3.1446;.7882,-.8482,3.8823;1.1358,1.2853,3.7656;.5398,2.2186,3.7947;1.5744,1.2335,2.7501;2.2651,1.3792,4.7916;2.9548,2.2106,4.556;1.8737,1.5419,5.8098;2.8518,.4432,4.8167;-3.4197,-3.0904,6.5334;-2.1672,-1.0868,6.8131;-2.2384,-.1316,7.3467;-3.8084,-1.7576,8.332;-.0922,.6154,10.7062;-1.1553,.7876,10.9558;.4169,1.5972,10.7071;.3444,.0114,11.524;.0484,-.091,9.3602;-.3706,.5438,8.5592;1.1134,-.2315,9.107;-.6445,-1.4466,9.3114;-1.7252,-1.3595,9.5134;-.2171,-2.1007,10.1043;-.4329,-2.174,7.986;.6039,-2.0398,7.3363;-1.0367,-3.1084,7.8784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604745327367</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">0.000299314353 0.000056764945 0.025916802105 0.008704283659</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001503436086 0.001002290724</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008111007 0.000066105 0.000122211 0.000149949 0.000166015 0.000302956 0.000434636 0.000547297 0.000931388 0.001196648 0.001246949 0.002014750 0.002477098 0.002717542 0.003079506 0.003890899 0.005000218 0.006127282 0.007251440 0.007987386 0.009281819 0.009794124 0.011188853 0.015623108 0.018217905 0.021079399 0.025517745 0.028021771 0.028308471 0.029866237 0.030264969 0.033235074 0.034642425 0.037233320 0.037906639 0.039109608 0.040435908 0.046249752 0.047384222 0.049830508 0.051749896 0.051960049 0.056610856 0.058731288 0.061339684 0.063730094 0.065981738 0.066993542 0.070559893 0.073119938 0.075696843 0.077028690 0.078101832 0.080248438 0.082412264 0.083431391 0.086283306 0.093843126 0.098558585 0.103412586 0.111885085 0.113133407 0.113433174 0.115300104 0.119326856 0.121858604 0.128696518 0.134808606 0.141250987 0.145319385 0.150050575 0.154751666 0.155091642 0.158766298 0.172339650 0.180784537 0.189139978 0.191513439 0.192824588 0.203407533 0.209580827 0.214946259 0.235059537 0.238941324 0.255452567 0.276268857 0.309829940 0.346087208 0.356614833 0.416126068 0.438741309 0.489095194 0.536141769 0.549479548 0.582074586 0.602665419 0.615920823 0.638575259 0.750566265 0.752196004 0.752960266 0.759939906 0.768680065 0.777296452 0.783276206 0.789020526 0.790431452 0.793403420 0.795674979 0.807907373 0.819430474 0.828572061 0.837673425 0.838871274 0.863687216 0.871372814 0.877537943 0.885938886 0.898022016 0.916938982 0.918519405 0.922225031 0.939864092 0.966957549 1.402106265 1.595668959</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="-4.825628" y3="-4.90573203" z3="10.15267437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55989296" y3="-4.47069422" z3="10.85709458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.2605079" y3="-5.6828721" z3="10.69731889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.39386599" y3="-5.40786405" z3="9.3484255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89848243" y3="-3.83670968" z3="9.58103549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.17839688" y3="-4.29253159" z3="8.88125515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.3119415" y3="-3.36459478" z3="10.39046828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65443327" y3="-2.74979058" z3="8.81924648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37134906" y3="-2.24559388" z3="9.49558816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21601281" y3="-3.21560271" z3="7.98924632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15050628" y3="-2.0364557" z3="7.11669635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52776164" y3="-1.0751625" z3="5.44827166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27783954" y3="-1.02203982" z3="4.62711269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97422708" y3="-2.02227665" z3="5.28979478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53565365" y3="0.07870494" z3="5.30190528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.190224" y3="-0.00590568" z3="6.12804187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06965503" y3="1.04389224" z3="5.42868262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20460086" y3="0.08558597" z3="3.96584187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53254246" y3="0.06400057" z3="3.13926031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79034935" y3="-0.85020551" z3="3.8814402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13824497" y3="1.28277837" z3="3.75873002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54231696" y3="2.21624085" z3="3.78359384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57854714" y3="1.22752946" z3="2.74417202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26583195" y3="1.38011951" z3="4.78626143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95613579" y3="2.21038996" z3="4.54890873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87272616" y3="1.54660423" z3="5.80314831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.8520839" y3="0.44406814" z3="4.81586163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42366186" y3="-3.0830936" z3="6.52923904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16595173" y3="-1.08344121" z3="6.80970688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.2346925" y3="-0.12820609" z3="7.34354174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8096208" y3="-1.74982965" z3="8.32801499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11064332" y3="0.59798627" z3="10.71933408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.17626147" y3="0.76892716" z3="10.96029626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.39856665" y3="1.57959868" z3="10.73054315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.31851613" y3="-0.01086613" z3="11.53777361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.04166972" y3="-0.1006469" z3="9.37021966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37127101" y3="0.53841163" z3="8.56921871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10901486" y3="-0.23912521" z3="9.1249141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65058192" y3="-1.4559532" z3="9.30874072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73173793" y3="-1.3699203" z3="9.50803867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.22587259" y3="-2.11616138" z3="10.09801262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43510706" y3="-2.17299225" z3="7.97840869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60362045" y3="-2.03313025" z3="7.33294111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.036712" y3="-3.108053" z3="7.86335198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8256,-4.9057,10.1527;-5.5599,-4.4707,10.8571;-4.2605,-5.6829,10.6973;-5.3939,-5.4079,9.3484;-3.8985,-3.8367,9.581;-3.1784,-4.2925,8.8813;-3.3119,-3.3646,10.3905;-4.6544,-2.7498,8.8192;-5.3713,-2.2456,9.4956;-5.216,-3.2156,7.9892;-3.1505,-2.0365,7.1167;-1.5278,-1.0752,5.4483;-2.2778,-1.022,4.6271;-.9742,-2.0223,5.2898;-.5357,.0787,5.3019;.1902,-.0059,6.128;-1.0697,1.0439,5.4287;.2046,.0856,3.9658;-.5325,.064,3.1393;.7903,-.8502,3.8814;1.1382,1.2828,3.7587;.5423,2.2162,3.7836;1.5785,1.2275,2.7442;2.2658,1.3801,4.7863;2.9561,2.2104,4.5489;1.8727,1.5466,5.8031;2.8521,.4441,4.8159;-3.4237,-3.0831,6.5292;-2.166,-1.0834,6.8097;-2.2347,-.1282,7.3435;-3.8096,-1.7498,8.328;-.1106,.598,10.7193;-1.1763,.7689,10.9603;.3986,1.5796,10.7305;.3185,-.0109,11.5378;.0417,-.1006,9.3702;-.3713,.5384,8.5692;1.109,-.2391,9.1249;-.6506,-1.456,9.3087;-1.7317,-1.3699,9.508;-.2259,-2.1162,10.098;-.4351,-2.173,7.9784;.6036,-2.0331,7.3329;-1.0367,-3.1081,7.8634;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604752123637</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">0.000310647823 0.000066546990 0.026659900175 0.008707704463</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">-0.008112540 0.000062398 0.000101240 0.000147958 0.000175312 0.000309747 0.000448360 0.000562322 0.000931481 0.001197063 0.001246860 0.002014874 0.002477134 0.002717751 0.003080076 0.003891798 0.005006184 0.006128670 0.007251724 0.007987399 0.009281824 0.009794154 0.011189131 0.015622981 0.018218053 0.021079019 0.025517933 0.028022177 0.028308493 0.029866253 0.030265211 0.033235043 0.034642484 0.037233246 0.037906604 0.039109597 0.040435868 0.046249750 0.047384192 0.049830042 0.051749356 0.051959963 0.056610814 0.058730339 0.061339139 0.063730031 0.065981298 0.066993398 0.070559914 0.073119658 0.075696782 0.077028620 0.078102275 0.080248396 0.082412218 0.083432106 0.086283206 0.093843133 0.098558594 0.103412538 0.111884977 0.113133336 0.113432802 0.115300078 0.119326906 0.121858495 0.128696422 0.134808627 0.141250885 0.145318928 0.150050412 0.154751526 0.155091162 0.158766522 0.172339552 0.180784518 0.189141523 0.191513949 0.192824821 0.203408971 0.209582844 0.214946114 0.235059103 0.238940922 0.255457275 0.276267736 0.309831575 0.346088122 0.356617697 0.416126046 0.438741563 0.489095581 0.536142533 0.549479895 0.582074944 0.602665417 0.615921169 0.638575351 0.750566392 0.752196339 0.752960233 0.759939983 0.768680077 0.777296770 0.783276192 0.789020499 0.790431502 0.793403574 0.795674946 0.807907385 0.819430310 0.828571996 0.837673937 0.838873438 0.863687333 0.871372635 0.877539312 0.885938851 0.898021996 0.916939103 0.918519383 0.922225646 0.939863841 0.966965530 1.402113811 1.595672629</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="-4.81347941" y3="-4.89467109" z3="10.16303687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55319642" y3="-4.46010907" z3="10.8622245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24421029" y3="-5.66400861" z3="10.71474808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37551007" y3="-5.40647643" z3="9.36020441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89232939" y3="-3.82263203" z3="9.5874135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16646491" y3="-4.27802697" z3="8.89308929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31167702" y3="-3.34096601" z3="10.39576089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65367153" y3="-2.74596922" z3="8.81597343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37575708" y3="-2.24147195" z3="9.48672974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20965069" y3="-3.22109812" z3="7.9871651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15098982" y3="-2.03448829" z3="7.1120268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52811133" y3="-1.07343639" z3="5.44297295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27886577" y3="-1.02072246" z3="4.62247689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97421241" y3="-2.02016226" z3="5.28411461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53676466" y3="0.08097352" z3="5.29604025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.1864824" y3="-0.00038722" z3="6.12494118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07221056" y3="1.04608574" z3="5.41772519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2079317" y3="0.08349106" z3="3.96226097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52645188" y3="0.05795521" z3="3.13319115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79488374" y3="-0.85215308" z3="3.88373137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.14134674" y3="1.28056686" z3="3.75334953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54459728" y3="2.21376115" z3="3.77204914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58535136" y3="1.22127515" z3="2.74051575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26526872" y3="1.38299624" z3="4.78455138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95615252" y3="2.21243881" z3="4.54580946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86835245" y3="1.55396856" z3="5.79933095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85178594" y3="0.44720801" z3="4.82064825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42170417" y3="-3.08360468" z3="6.52721158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.165129" y3="-1.08187126" z3="6.80506808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23476568" y3="-0.12620336" z3="7.33785882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81348314" y3="-1.74412639" z3="8.3203699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11870867" y3="0.57792572" z3="10.73311099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.18310198" y3="0.74226726" z3="10.97973048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38630522" y3="1.56156638" z3="10.7523664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.31539809" y3="-0.03736299" z3="11.54306285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03158075" y3="-0.10717785" z3="9.37771744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38434809" y3="0.53867325" z3="8.58435813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.09774078" y3="-0.24121518" z3="9.12842301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65717851" y3="-1.4636955" z3="9.30484155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73872239" y3="-1.38141503" z3="9.50337518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23205698" y3="-2.12891028" z3="10.089444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43753897" y3="-2.16987404" z3="7.96906309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.6033796" y3="-2.02250199" z3="7.32764719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03462823" y3="-3.10702785" z3="7.84664251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8135,-4.8947,10.163;-5.5532,-4.4601,10.8622;-4.2442,-5.664,10.7147;-5.3755,-5.4065,9.3602;-3.8923,-3.8226,9.5874;-3.1665,-4.278,8.8931;-3.3117,-3.341,10.3958;-4.6537,-2.746,8.816;-5.3758,-2.2415,9.4867;-5.2097,-3.2211,7.9872;-3.151,-2.0345,7.112;-1.5281,-1.0734,5.443;-2.2789,-1.0207,4.6225;-.9742,-2.0202,5.2841;-.5368,.081,5.296;.1865,-.0004,6.1249;-1.0722,1.0461,5.4177;.2079,.0835,3.9623;-.5265,.058,3.1332;.7949,-.8522,3.8837;1.1413,1.2806,3.7533;.5446,2.2138,3.772;1.5854,1.2213,2.7405;2.2653,1.383,4.7846;2.9562,2.2124,4.5458;1.8684,1.554,5.7993;2.8518,.4472,4.8206;-3.4217,-3.0836,6.5272;-2.1651,-1.0819,6.8051;-2.2348,-.1262,7.3379;-3.8135,-1.7441,8.3204;-.1187,.5779,10.7331;-1.1831,.7423,10.9797;.3863,1.5616,10.7524;.3154,-.0374,11.5431;.0316,-.1072,9.3777;-.3843,.5387,8.5844;1.0977,-.2412,9.1284;-.6572,-1.4637,9.3048;-1.7387,-1.3814,9.5034;-.2321,-2.1289,10.0894;-.4375,-2.1699,7.9691;.6034,-2.0225,7.3276;-1.0346,-3.107,7.8466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604752490339</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">0.000970098544 0.000216434644 0.036293068142 0.008689410153</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">-0.008113813 -0.000058317 0.000086709 0.000159119 0.000183258 0.000337488 0.000474852 0.000649549 0.000934355 0.001197593 0.001250291 0.002015076 0.002477117 0.002719491 0.003080072 0.003891536 0.005016755 0.006141311 0.007251199 0.007987353 0.009281798 0.009794263 0.011190557 0.015622933 0.018218610 0.021079065 0.025518794 0.028023782 0.028309057 0.029866667 0.030265930 0.033235063 0.034643017 0.037233534 0.037906770 0.039109598 0.040435865 0.046249747 0.047384488 0.049830383 0.051749121 0.051959909 0.056610725 0.058729822 0.061340464 0.063729957 0.065985141 0.066993328 0.070560234 0.073121045 0.075696831 0.077028630 0.078107236 0.080248316 0.082413876 0.083439323 0.086283608 0.093843188 0.098558581 0.103412722 0.111884919 0.113133507 0.113436304 0.115300345 0.119327078 0.121859256 0.128696549 0.134808616 0.141251268 0.145322079 0.150051193 0.154751461 0.155091083 0.158766411 0.172339641 0.180784445 0.189149207 0.191517255 0.192824994 0.203428884 0.209595943 0.214952046 0.235057984 0.238940409 0.255505627 0.276266757 0.309839619 0.346088527 0.356649183 0.416126929 0.438745674 0.489096940 0.536144283 0.549482845 0.582074948 0.602665444 0.615921930 0.638575478 0.750566583 0.752196261 0.752960742 0.759940006 0.768680036 0.777301231 0.783276147 0.789020699 0.790432066 0.793404028 0.795675069 0.807907413 0.819432801 0.828573325 0.837680935 0.838887939 0.863687312 0.871372634 0.877571478 0.885938734 0.898022060 0.916938533 0.918533542 0.922226672 0.939869877 0.967001507 1.402124306 1.595712237</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="-4.80585988" y3="-4.88389194" z3="10.17111118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54267856" y3="-4.44781171" z3="10.87188727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23518786" y3="-5.65167935" z3="10.72259828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37064342" y3="-5.39716439" z3="9.37194538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88663576" y3="-3.81376832" z3="9.58933779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.1631172" y3="-4.27058341" z3="8.89391587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30354577" y3="-3.33056819" z3="10.39425419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64963761" y3="-2.7391179" z3="8.81797515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.36966973" y3="-2.23371335" z3="9.48979382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20807538" y3="-3.21520117" z3="7.99215581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14922503" y3="-2.03070907" z3="7.11001529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52521874" y3="-1.07382094" z3="5.43974588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27716396" y3="-1.02119858" z3="4.62039881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97174357" y3="-2.0207214" z3="5.28020388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53405616" y3="0.08052503" z3="5.29128506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18923792" y3="0.00037641" z3="6.1200989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06966205" y3="1.04554071" z3="5.41189474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21006689" y3="0.08161286" z3="3.95752597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52447203" y3="0.0519186" z3="3.12891198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79934186" y3="-0.85252935" z3="3.8811513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13997496" y3="1.28077634" z3="3.74544263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54057174" y3="2.21210855" z3="3.76133004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58430591" y3="1.21988949" z3="2.73308141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26312074" y3="1.38971608" z3="4.77658681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95123" y3="2.22086821" z3="4.53617228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86537578" y3="1.56186285" z3="5.79058209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85260458" y3="0.4561651" z3="4.81516081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42283174" y3="-3.07824641" z3="6.5251957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16041628" y3="-1.08156828" z3="6.80277837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22801432" y3="-0.12522687" z3="7.33503319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81065748" y3="-1.73847231" z3="8.31833042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.13934352" y3="0.56256987" z3="10.74531185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.20936631" y3="0.72951513" z3="10.97388326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.36975442" y3="1.54399089" z3="10.77685011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.27910502" y3="-0.05725532" z3="11.56213709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03122996" y3="-0.11818812" z3="9.38816691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37363218" y3="0.52996899" z3="8.58960907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.1025842" y3="-0.25127882" z3="9.15400102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65858803" y3="-1.47347053" z3="9.3025606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74074019" y3="-1.39068951" z3="9.49763267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23753265" y3="-2.14459098" z3="10.08464611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43549633" y3="-2.17044381" z3="7.96266566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60699005" y3="-2.01821367" z3="7.32504726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03064407" y3="-3.1078941" z3="7.83396094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8059,-4.8839,10.1711;-5.5427,-4.4478,10.8719;-4.2352,-5.6517,10.7226;-5.3706,-5.3972,9.3719;-3.8866,-3.8138,9.5893;-3.1631,-4.2706,8.8939;-3.3035,-3.3306,10.3943;-4.6496,-2.7391,8.818;-5.3697,-2.2337,9.4898;-5.2081,-3.2152,7.9922;-3.1492,-2.0307,7.11;-1.5252,-1.0738,5.4397;-2.2772,-1.0212,4.6204;-.9717,-2.0207,5.2802;-.5341,.0805,5.2913;.1892,.0004,6.1201;-1.0697,1.0455,5.4119;.2101,.0816,3.9575;-.5245,.0519,3.1289;.7993,-.8525,3.8812;1.14,1.2808,3.7454;.5406,2.2121,3.7613;1.5843,1.2199,2.7331;2.2631,1.3897,4.7766;2.9512,2.2209,4.5362;1.8654,1.5619,5.7906;2.8526,.4562,4.8152;-3.4228,-3.0782,6.5252;-2.1604,-1.0816,6.8028;-2.228,-.1252,7.335;-3.8107,-1.7385,8.3183;-.1393,.5626,10.7453;-1.2094,.7295,10.9739;.3698,1.544,10.7769;.2791,-.0573,11.5621;.0312,-.1182,9.3882;-.3736,.53,8.5896;1.1026,-.2513,9.154;-.6586,-1.4735,9.3026;-1.7407,-1.3907,9.4976;-.2375,-2.1446,10.0846;-.4355,-2.1704,7.9627;.607,-2.0182,7.325;-1.0306,-3.1079,7.834;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604748396878</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">0.001483199956 0.000272689137 0.027755797624 0.008716130698</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">-0.008119663 -0.000142302 0.000096731 0.000159108 0.000185014 0.000345729 0.000476711 0.000797671 0.000955950 0.001197608 0.001292602 0.002019604 0.002477333 0.002723927 0.003080272 0.003892925 0.005035452 0.006184933 0.007253376 0.007987650 0.009283075 0.009794256 0.011192842 0.015623402 0.018221240 0.021080522 0.025520887 0.028029033 0.028310139 0.029867633 0.030267569 0.033235076 0.034644217 0.037234275 0.037907168 0.039109702 0.040435971 0.046249819 0.047385881 0.049833232 0.051749940 0.051960627 0.056610654 0.058728608 0.061351051 0.063729949 0.065988851 0.066993633 0.070562770 0.073127301 0.075697173 0.077029494 0.078139552 0.080248658 0.082424650 0.083482496 0.086284980 0.093843859 0.098558759 0.103414053 0.111885145 0.113134289 0.113439753 0.115301600 0.119327411 0.121860943 0.128697755 0.134808617 0.141251985 0.145328438 0.150052317 0.154751355 0.155091488 0.158766516 0.172340056 0.180784450 0.189190404 0.191531286 0.192825369 0.203510588 0.209655833 0.214984677 0.235059214 0.238967120 0.255814890 0.276270720 0.309876088 0.346092942 0.356783693 0.416129033 0.438753540 0.489097584 0.536166000 0.549491303 0.582076345 0.602665893 0.615927373 0.638576240 0.750567057 0.752197208 0.752961177 0.759940042 0.768680111 0.777320642 0.783276610 0.789021362 0.790434654 0.793406924 0.795675482 0.807907250 0.819441585 0.828574509 0.837700304 0.838960490 0.863687495 0.871372864 0.877628160 0.885939060 0.898022164 0.916940078 0.918582698 0.922228383 0.939878115 0.967043706 1.402123649 1.595758097</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="-4.80303567" y3="-4.87202863" z3="10.17794368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54315133" y3="-4.4341162" z3="10.87456174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23095924" y3="-5.63523435" z3="10.7350454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.3643687" y3="-5.39168579" z3="9.37982421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88542497" y3="-3.8020209" z3="9.59327439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.15849717" y3="-4.26062655" z3="8.90215754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30564673" y3="-3.31284439" z3="10.39749513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64993099" y3="-2.73321622" z3="8.8143257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37337816" y3="-2.22608305" z3="9.48151919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20443843" y3="-3.21533718" z3="7.98873855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14678209" y3="-2.02954172" z3="7.10743562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.5196512" y3="-1.07594235" z3="5.43796199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27176188" y3="-1.02583412" z3="4.61866783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.9645383" y3="-2.02207663" z3="5.27980228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.5304791" y3="0.07989823" z3="5.28725315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19176312" y3="0.00406388" z3="6.11763075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06837444" y3="1.04433529" z3="5.40356034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.2154094" y3="0.0773003" z3="3.95411477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51811032" y3="0.03859133" z3="3.12471892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.81004476" y3="-0.85419574" z3="3.88402123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.1386782" y3="1.28044028" z3="3.73535601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5336978" y3="2.20858474" z3="3.74379497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58507397" y3="1.21510521" z3="2.7239283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.25954978" y3="1.40302161" z3="4.7677505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.94295412" y3="2.23681587" z3="4.52277061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8588715" y3="1.57968801" z3="5.78011823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.854845" y3="0.47312818" z3="4.81360068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41911736" y3="-3.07920345" z3="6.52508921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15518262" y3="-1.08243419" z3="6.80103033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22282941" y3="-0.12540785" z3="7.33192589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81220412" y3="-1.73252409" z3="8.31220547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.1443156" y3="0.54294949" z3="10.75974922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2111788" y3="0.70175933" z3="10.99816116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.35724129" y3="1.52766722" z3="10.79526107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.28366578" y3="-0.0802864" z3="11.56650779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.02132686" y3="-0.12642079" z3="9.39849865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38879435" y3="0.52716196" z3="8.60846209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.08995976" y3="-0.25488932" z3="9.15769393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.6630176" y3="-1.48366498" z3="9.30371284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74559463" y3="-1.40581795" z3="9.49814526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.24035157" y3="-2.15845318" z3="10.08130958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43464548" y3="-2.17042411" z3="7.95894318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.61030749" y3="-2.0109769" z3="7.32614292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.02599034" y3="-3.1098366" z3="7.82216252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.803,-4.872,10.1779;-5.5432,-4.4341,10.8746;-4.231,-5.6352,10.735;-5.3644,-5.3917,9.3798;-3.8854,-3.802,9.5933;-3.1585,-4.2606,8.9022;-3.3056,-3.3128,10.3975;-4.6499,-2.7332,8.8143;-5.3734,-2.2261,9.4815;-5.2044,-3.2153,7.9887;-3.1468,-2.0295,7.1074;-1.5197,-1.0759,5.438;-2.2718,-1.0258,4.6187;-.9645,-2.0221,5.2798;-.5305,.0799,5.2873;.1918,.0041,6.1176;-1.0684,1.0443,5.4036;.2154,.0773,3.9541;-.5181,.0386,3.1247;.81,-.8542,3.884;1.1387,1.2804,3.7354;.5337,2.2086,3.7438;1.5851,1.2151,2.7239;2.2595,1.403,4.7678;2.943,2.2368,4.5228;1.8589,1.5797,5.7801;2.8548,.4731,4.8136;-3.4191,-3.0792,6.5251;-2.1552,-1.0824,6.801;-2.2228,-.1254,7.3319;-3.8122,-1.7325,8.3122;-.1443,.5429,10.7597;-1.2112,.7018,10.9982;.3572,1.5277,10.7953;.2837,-.0803,11.5665;.0213,-.1264,9.3985;-.3888,.5272,8.6085;1.09,-.2549,9.1577;-.663,-1.4837,9.3037;-1.7456,-1.4058,9.4981;-.2404,-2.1585,10.0813;-.4346,-2.1704,7.9589;.6103,-2.011,7.3261;-1.026,-3.1098,7.8222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604746005514</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">0.001187099929 0.000230614736 0.024897921792 0.008674897162</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">-0.008130493 -0.000159587 0.000108003 0.000178508 0.000191126 0.000349149 0.000479351 0.000784598 0.000973863 0.001198107 0.001350433 0.002030493 0.002479191 0.002727221 0.003080216 0.003894955 0.005054757 0.006273604 0.007262511 0.007987846 0.009282349 0.009795786 0.011193504 0.015623053 0.018221855 0.021082218 0.025522288 0.028039599 0.028312557 0.029867974 0.030267659 0.033235187 0.034646020 0.037234136 0.037907246 0.039109668 0.040435952 0.046249810 0.047387161 0.049833334 0.051749861 0.051960390 0.056610480 0.058729410 0.061353010 0.063729924 0.065995106 0.066993308 0.070562761 0.073131522 0.075697603 0.077029186 0.078160136 0.080249145 0.082445749 0.083530446 0.086286821 0.093844424 0.098558807 0.103416821 0.111886333 0.113134212 0.113444218 0.115303676 0.119327536 0.121862809 0.128697871 0.134808617 0.141252573 0.145332880 0.150054470 0.154751077 0.155091194 0.158766604 0.172341158 0.180784550 0.189232498 0.191536681 0.192825765 0.203606699 0.209693144 0.215010432 0.235067007 0.238981906 0.255988768 0.276268065 0.309910085 0.346102839 0.357017744 0.416131659 0.438758304 0.489097920 0.536173869 0.549493864 0.582077233 0.602665995 0.615927783 0.638576586 0.750570848 0.752197691 0.752961676 0.759940751 0.768680575 0.777358028 0.783276688 0.789021278 0.790434625 0.793408321 0.795675577 0.807907638 0.819448150 0.828578126 0.837713053 0.839028424 0.863687938 0.871377995 0.877709788 0.885942387 0.898021921 0.916947166 0.918639972 0.922228396 0.939879539 0.967048094 1.402145890 1.595804433</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="-4.80859665" y3="-4.88465954" z3="10.16967563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.5473694" y3="-4.44852106" z3="10.86870679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23820996" y3="-5.65188948" z3="10.72275806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37147596" y3="-5.3990187" z3="9.36940924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88882263" y3="-3.814022" z3="9.58951038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16355424" y3="-4.27090992" z3="8.89567186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30746632" y3="-3.32995207" z3="10.39554989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65136645" y3="-2.7399933" z3="8.81613143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37306319" y3="-2.23439687" z3="9.48629297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20784113" y3="-3.21719526" z3="7.9891889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14896766" y3="-2.03184653" z3="7.11025333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52419703" y3="-1.07454099" z3="5.44088341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27570827" y3="-1.02269553" z3="4.62107746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97004793" y3="-2.02116681" z3="5.28211442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53354463" y3="0.08027912" z3="5.29223656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18973633" y3="0.00074975" z3="6.12122812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.0696771" y3="1.04514691" z3="5.41240489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21075973" y3="0.08113942" z3="3.958356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52377842" y3="0.05039378" z3="3.1296979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.80081572" y3="-0.85268251" z3="3.88259788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13977765" y3="1.28086156" z3="3.74523524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53960182" y3="2.21183597" z3="3.76037804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58416913" y3="1.21950147" z3="2.73279494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26296454" y3="1.3914172" z3="4.77623545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95046226" y3="2.22290854" z3="4.53494349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86504998" y3="1.56415624" z3="5.79022102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85325714" y3="0.45824049" z3="4.81557932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42114908" y3="-3.08047775" z3="6.5260704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16031669" y3="-1.08212113" z3="6.80351382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22880521" y3="-0.12576959" z3="7.33548278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81206533" y3="-1.73896518" z3="8.31748024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.13295741" y3="0.5629505" z3="10.74474205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.19985058" y3="0.72665725" z3="10.98300111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.37225811" y3="1.54612585" z3="10.77247587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.29426597" y3="-0.05587466" z3="11.55612181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.02853942" y3="-0.1164613" z3="9.38739181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38210467" y3="0.53219482" z3="8.5931994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.09707691" y3="-0.24863518" z3="9.14558655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65913554" y3="-1.4727392" z3="9.30419196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74113823" y3="-1.39156452" z3="9.50049441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23592949" y3="-2.14256526" z3="10.08589649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43589969" y3="-2.17031279" z3="7.96457006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60671535" y3="-2.01806882" z3="7.32701055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03077294" y3="-3.10812559" z3="7.83601094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8086,-4.8847,10.1697;-5.5474,-4.4485,10.8687;-4.2382,-5.6519,10.7228;-5.3715,-5.399,9.3694;-3.8888,-3.814,9.5895;-3.1636,-4.2709,8.8957;-3.3075,-3.33,10.3955;-4.6514,-2.74,8.8161;-5.3731,-2.2344,9.4863;-5.2078,-3.2172,7.9892;-3.149,-2.0318,7.1103;-1.5242,-1.0745,5.4409;-2.2757,-1.0227,4.6211;-.97,-2.0212,5.2821;-.5335,.0803,5.2922;.1897,.0007,6.1212;-1.0697,1.0451,5.4124;.2108,.0811,3.9584;-.5238,.0504,3.1297;.8008,-.8527,3.8826;1.1398,1.2809,3.7452;.5396,2.2118,3.7604;1.5842,1.2195,2.7328;2.263,1.3914,4.7762;2.9505,2.2229,4.5349;1.865,1.5642,5.7902;2.8533,.4582,4.8156;-3.4211,-3.0805,6.5261;-2.1603,-1.0821,6.8035;-2.2288,-.1258,7.3355;-3.8121,-1.739,8.3175;-.133,.563,10.7447;-1.1999,.7267,10.983;.3723,1.5461,10.7725;.2943,-.0559,11.5561;.0285,-.1165,9.3874;-.3821,.5322,8.5932;1.0971,-.2486,9.1456;-.6591,-1.4727,9.3042;-1.7411,-1.3916,9.5005;-.2359,-2.1426,10.0859;-.4359,-2.1703,7.9646;.6067,-2.0181,7.327;-1.0308,-3.1081,7.836;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604753691823</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">0.000306801706 0.000056289618 0.028816668794 0.008710361482</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">-0.008150510 -0.000362625 0.000104958 0.000163699 0.000180911 0.000301476 0.000461682 0.000637372 0.000974960 0.001197601 0.001382982 0.002038092 0.002481607 0.002729796 0.003078765 0.003901799 0.005057617 0.006370777 0.007272979 0.007989097 0.009279106 0.009794952 0.011193255 0.015621876 0.018220805 0.021084886 0.025524427 0.028052073 0.028318069 0.029867980 0.030267170 0.033235338 0.034648022 0.037235489 0.037907465 0.039109766 0.040435969 0.046249687 0.047388745 0.049837407 0.051753002 0.051959664 0.056611097 0.058731264 0.061354836 0.063730245 0.066001176 0.066993887 0.070561713 0.073136345 0.075698084 0.077028566 0.078201025 0.080250223 0.082469553 0.083608156 0.086289970 0.093845317 0.098558834 0.103419692 0.111887525 0.113134228 0.113448999 0.115305458 0.119327914 0.121866037 0.128698579 0.134808641 0.141253036 0.145338142 0.150057379 0.154751980 0.155092921 0.158766671 0.172342354 0.180784860 0.189289978 0.191546182 0.192827733 0.203716658 0.209776801 0.215033409 0.235070223 0.239039947 0.256274642 0.276274060 0.309947517 0.346110230 0.357297720 0.416134560 0.438764230 0.489098213 0.536190752 0.549495764 0.582078999 0.602666025 0.615927527 0.638576793 0.750576026 0.752198476 0.752962375 0.759941083 0.768680860 0.777393670 0.783276780 0.789021590 0.790434571 0.793410257 0.795675698 0.807909343 0.819454813 0.828580821 0.837723751 0.839099823 0.863688263 0.871381446 0.877785555 0.885946865 0.898022193 0.916958675 0.918680262 0.922228508 0.939880753 0.967051802 1.402159889 1.595845697</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="-4.82748823" y3="-4.88477864" z3="10.16581662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57618607" y3="-4.44753204" z3="10.85400619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26341526" y3="-5.64995284" z3="10.72837888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37911439" y3="-5.40185311" z3="9.35917421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90158834" y3="-3.81447268" z3="9.5951913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16713392" y3="-4.2723082" z3="8.91125174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.33089029" y3="-3.32812837" z3="10.4078047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65569841" y3="-2.74289188" z3="8.81003021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.38522107" y3="-2.235283" z3="9.47057429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20223547" y3="-3.22289804" z3="7.9778986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14428823" y3="-2.03680367" z3="7.11156268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.51993371" y3="-1.07916487" z3="5.44278164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26975645" y3="-1.03250451" z3="4.62110619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.96232457" y3="-2.02438673" z3="5.28777092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53302809" y3="0.07843042" z3="5.29193611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18959941" y3="0.00474605" z3="6.12220518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07283352" y3="1.04182512" z3="5.40808447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21298723" y3="0.07708355" z3="3.9588612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52051318" y3="0.03687321" z3="3.1295061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.80944445" y3="-0.85328057" z3="3.88878912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13382855" y3="1.28203163" z3="3.74017418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52693981" y3="2.20890071" z3="3.74927859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57992285" y3="1.21799701" z3="2.72853687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.25494575" y3="1.40648558" z3="4.77216708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.93623989" y3="2.24205312" z3="4.5275197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.85442671" y3="1.58143172" z3="5.78488365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.8525534" y3="0.47804753" z3="4.81691832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41267372" y3="-3.08735753" z3="6.52870417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15919441" y3="-1.08439286" z3="6.80380312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22893734" y3="-0.12782764" z3="7.33518969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81090902" y3="-1.74392348" z3="8.31731761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11435194" y3="0.56011973" z3="10.74989461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.18073846" y3="0.71981154" z3="10.99767625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38988088" y3="1.54435936" z3="10.77746422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.32130901" y3="-0.06164808" z3="11.55579776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03615143" y3="-0.11355224" z3="9.3873232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38260828" y3="0.53732" z3="8.59862738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10358132" y3="-0.2431169" z3="9.13630804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65089255" y3="-1.47053567" z3="9.30664627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73307006" y3="-1.39009566" z3="9.50283832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.22700203" y3="-2.13815652" z3="10.09014505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42744476" y3="-2.17217929" z3="7.96986484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.61312989" y3="-2.02046031" z3="7.33004099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.02383059" y3="-3.10864364" z3="7.84252262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8275,-4.8848,10.1658;-5.5762,-4.4475,10.854;-4.2634,-5.65,10.7284;-5.3791,-5.4019,9.3592;-3.9016,-3.8145,9.5952;-3.1671,-4.2723,8.9113;-3.3309,-3.3281,10.4078;-4.6557,-2.7429,8.81;-5.3852,-2.2353,9.4706;-5.2022,-3.2229,7.9779;-3.1443,-2.0368,7.1116;-1.5199,-1.0792,5.4428;-2.2698,-1.0325,4.6211;-.9623,-2.0244,5.2878;-.533,.0784,5.2919;.1896,.0047,6.1222;-1.0728,1.0418,5.4081;.213,.0771,3.9589;-.5205,.0369,3.1295;.8094,-.8533,3.8888;1.1338,1.282,3.7402;.5269,2.2089,3.7493;1.5799,1.218,2.7285;2.2549,1.4065,4.7722;2.9362,2.2421,4.5275;1.8544,1.5814,5.7849;2.8526,.478,4.8169;-3.4127,-3.0874,6.5287;-2.1592,-1.0844,6.8038;-2.2289,-.1278,7.3352;-3.8109,-1.7439,8.3173;-.1144,.5601,10.7499;-1.1807,.7198,10.9977;.3899,1.5444,10.7775;.3213,-.0616,11.5558;.0362,-.1136,9.3873;-.3826,.5373,8.5986;1.1036,-.2431,9.1363;-.6509,-1.4705,9.3066;-1.7331,-1.3901,9.5028;-.227,-2.1382,10.0901;-.4274,-2.1722,7.9699;.6131,-2.0205,7.33;-1.0238,-3.1086,7.8425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604748301783</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">0.001086765792 0.000200338478 0.030434923817 0.008674436398</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">-0.008154743 -0.000061193 0.000098778 0.000166703 0.000215847 0.000435628 0.000491852 0.000667356 0.000986431 0.001199623 0.001381744 0.002039757 0.002488655 0.002732601 0.003079377 0.003901739 0.005082705 0.006423000 0.007279785 0.007995664 0.009279318 0.009797560 0.011197976 0.015623276 0.018221176 0.021085333 0.025526001 0.028057316 0.028319065 0.029868149 0.030269410 0.033235623 0.034648166 0.037235579 0.037907529 0.039109861 0.040436212 0.046249710 0.047390832 0.049838791 0.051753178 0.051960271 0.056611540 0.058731935 0.061354926 0.063730352 0.066001964 0.066995389 0.070562011 0.073137395 0.075698103 0.077028662 0.078215865 0.080250089 0.082474596 0.083641266 0.086293170 0.093845904 0.098558935 0.103420054 0.111888256 0.113134554 0.113450927 0.115306173 0.119329918 0.121868302 0.128702644 0.134809276 0.141254273 0.145338704 0.150057177 0.154753410 0.155093419 0.158767958 0.172343673 0.180791457 0.189321305 0.191547252 0.192831619 0.203732019 0.209857963 0.215046994 0.235077420 0.239116204 0.256321592 0.276329280 0.309963768 0.346119777 0.357527337 0.416134265 0.438769806 0.489101783 0.536209853 0.549498833 0.582079164 0.602666102 0.615934297 0.638579673 0.750583920 0.752199698 0.752982783 0.759948423 0.768682198 0.777397876 0.783277148 0.789022527 0.790434581 0.793411896 0.795675713 0.807909660 0.819484014 0.828585206 0.837723867 0.839140857 0.863690830 0.871393273 0.877798272 0.885967147 0.898026873 0.916999835 0.918694308 0.922228816 0.939881604 0.967053713 1.402170370 1.595845556</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="-4.84311569" y3="-4.88502647" z3="10.15935434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57833908" y3="-4.44292589" z3="10.85754103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.28558612" y3="-5.66196382" z3="10.71087157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.40954932" y3="-5.38789536" z3="9.35529211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90760052" y3="-3.82413687" z3="9.58655182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.18754176" y3="-4.28649347" z3="8.8918683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.32233935" y3="-3.35193157" z3="10.39593534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65401427" y3="-2.73707944" z3="8.81718015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.36909652" y3="-2.22562251" z3="9.48923369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2174954" y3="-3.20352182" z3="7.98968496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.13840922" y3="-2.04075315" z3="7.11671401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.51409536" y3="-1.08615289" z3="5.44500063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.26416998" y3="-1.04318359" z3="4.62341752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.95384862" y3="-2.0301241" z3="5.29197335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53054431" y3="0.07405974" z3="5.29190986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19156407" y3="0.00461341" z3="6.12311689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.0735526" y3="1.03601293" z3="5.40539751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21693474" y3="0.07246299" z3="3.95961266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51532548" y3="0.02432223" z3="3.12944676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.81980472" y3="-0.85415236" z3="3.89367132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.12961821" y3="1.28310515" z3="3.73770616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51578282" y3="2.20565777" z3="3.74095731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57884161" y3="1.21766026" z3="2.72742751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.24712653" y3="1.42073088" z3="4.77229248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.92253473" y3="2.26057934" z3="4.52582267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.84240608" y3="1.59716868" z3="5.78326358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85197954" y3="0.49702185" z3="4.82278761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.40827902" y3="-3.09249518" z3="6.53643298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15288652" y3="-1.08951312" z3="6.80633469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22297185" y3="-0.13170226" z3="7.33530094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80268845" y3="-1.74436628" z3="8.322725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11083055" y3="0.56652499" z3="10.74559801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.1755003" y3="0.7270588" z3="10.9954097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.39090976" y3="1.55149537" z3="10.76568193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.32792793" y3="-0.04865218" z3="11.55334547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03940434" y3="-0.11467869" z3="9.38794243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37922351" y3="0.5321102" z3="8.59641499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10607109" y3="-0.24545204" z3="9.13693332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64605896" y3="-1.47263461" z3="9.31093791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72842268" y3="-1.39359756" z3="9.50688933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.22113452" y3="-2.13863138" z3="10.09498506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42101135" y3="-2.17470404" z3="7.97357405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.62054636" y3="-2.02127629" z3="7.33443551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.01618301" y3="-3.11253033" z3="7.84540038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8431,-4.885,10.1594;-5.5783,-4.4429,10.8575;-4.2856,-5.662,10.7109;-5.4095,-5.3879,9.3553;-3.9076,-3.8241,9.5866;-3.1875,-4.2865,8.8919;-3.3223,-3.3519,10.3959;-4.654,-2.7371,8.8172;-5.3691,-2.2256,9.4892;-5.2175,-3.2035,7.9897;-3.1384,-2.0408,7.1167;-1.5141,-1.0862,5.445;-2.2642,-1.0432,4.6234;-.9538,-2.0301,5.292;-.5305,.0741,5.2919;.1916,.0046,6.1231;-1.0736,1.036,5.4054;.2169,.0725,3.9596;-.5153,.0243,3.1294;.8198,-.8542,3.8937;1.1296,1.2831,3.7377;.5158,2.2057,3.741;1.5788,1.2177,2.7274;2.2471,1.4207,4.7723;2.9225,2.2606,4.5258;1.8424,1.5972,5.7833;2.852,.497,4.8228;-3.4083,-3.0925,6.5364;-2.1529,-1.0895,6.8063;-2.223,-.1317,7.3353;-3.8027,-1.7444,8.3227;-.1108,.5665,10.7456;-1.1755,.7271,10.9954;.3909,1.5515,10.7657;.3279,-.0487,11.5533;.0394,-.1147,9.3879;-.3792,.5321,8.5964;1.1061,-.2455,9.1369;-.6461,-1.4726,9.3109;-1.7284,-1.3936,9.5069;-.2211,-2.1386,10.095;-.421,-2.1747,7.9736;.6205,-2.0213,7.3344;-1.0162,-3.1125,7.8454;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604745231648</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">0.001505467456 0.000283739483 0.029517646448 0.008693363467</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">-0.008151918 -0.000020076 0.000078642 0.000165561 0.000235353 0.000413202 0.000473903 0.000641913 0.000998232 0.001210916 0.001386739 0.002039651 0.002495425 0.002741666 0.003080495 0.003908508 0.005163744 0.006524376 0.007299639 0.008006201 0.009280959 0.009797000 0.011209877 0.015631561 0.018224893 0.021086059 0.025533998 0.028060405 0.028320134 0.029869097 0.030274018 0.033235686 0.034648373 0.037235544 0.037907677 0.039110109 0.040436471 0.046249704 0.047394207 0.049838833 0.051753343 0.051960408 0.056611250 0.058733911 0.061367561 0.063735575 0.066002322 0.066999469 0.070564968 0.073147654 0.075700887 0.077030797 0.078216805 0.080251023 0.082476966 0.083646750 0.086297286 0.093845955 0.098559091 0.103422212 0.111888105 0.113138566 0.113451392 0.115306266 0.119330916 0.121869090 0.128713530 0.134810917 0.141254426 0.145339897 0.150059893 0.154755762 0.155094140 0.158767928 0.172344700 0.180812204 0.189330650 0.191547237 0.192833437 0.203741056 0.209876100 0.215061564 0.235256163 0.239123758 0.256332664 0.276416795 0.309967754 0.346166740 0.357630357 0.416134598 0.438772022 0.489101733 0.536209899 0.549500817 0.582098632 0.602666113 0.615947175 0.638581177 0.750595233 0.752208027 0.752990219 0.759948893 0.768682733 0.777399465 0.783282980 0.789022528 0.790434626 0.793412142 0.795676563 0.807910812 0.819549715 0.828589993 0.837726920 0.839141800 0.863692985 0.871404093 0.877811235 0.885988318 0.898036196 0.917003291 0.918697330 0.922231805 0.939885208 0.967056334 1.402329947 1.595873013</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="-4.84424429" y3="-4.89271954" z3="10.15685318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57145638" y3="-4.44855686" z3="10.86310864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.28528088" y3="-5.67493797" z3="10.70097342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.42073159" y3="-5.39045145" z3="9.35533396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90782278" y3="-3.83441103" z3="9.58034819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.19421484" y3="-4.29901033" z3="8.87948596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31438056" y3="-3.36606455" z3="10.38733688">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65518832" y3="-2.74145772" z3="8.81815233">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-5.36889673" y3="-2.23162423" z3="9.49406108">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21938051" y3="-3.20321926" z3="7.98716011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
                        <atom elementType="C" id="a12" x3="-1.51624929" y3="-1.08569879" z3="5.44903251">
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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="0.19587122" y3="-0.00570189" z3="6.12763219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06739652" y3="1.03476958" z3="5.42106313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.21445364" y3="0.07631011" z3="3.96517039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52040873" y3="0.03551482" z3="3.13742455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.8143092" y3="-0.85122494" z3="3.89124343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.12962088" y3="1.28584096" z3="3.74810892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51818174" y3="2.20941502" z3="3.75804239">
                           <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="2.24925457" y3="1.41509784" z3="4.78066504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.92626002" y3="2.25447634" z3="4.53731986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.84704539" y3="1.58694146" z3="5.79310514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85162605" y3="0.48998821" z3="4.8248628">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.22229435" y3="-0.13413898" z3="7.3419773">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80279288" y3="-1.74755299" z3="8.3279853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.10784637" y3="0.58469153" z3="10.72548202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.1740295" y3="0.75298246" z3="10.96589205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.39931924" y3="1.56737136" z3="10.73934585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.32175078" y3="-0.02502454" z3="11.54309726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.04708397" y3="-0.11093112" z3="9.37513068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36605207" y3="0.52905613" z3="8.57497522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.11480472" y3="-0.24732294" z3="9.13061779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64290235" y3="-1.46707564" z3="9.31024398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.72411251" y3="-1.38283228" z3="9.50944197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.21741228" y3="-2.1285791" z3="10.09790663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.42606494" y3="-2.18060712" z3="7.97861555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.61307486" y3="-2.03901509" z3="7.33462301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.02740047" y3="-3.11530217" z3="7.86070053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8442,-4.8927,10.1569;-5.5715,-4.4486,10.8631;-4.2853,-5.6749,10.701;-5.4207,-5.3905,9.3553;-3.9078,-3.8344,9.5803;-3.1942,-4.299,8.8795;-3.3144,-3.3661,10.3873;-4.6552,-2.7415,8.8182;-5.3689,-2.2316,9.4941;-5.2194,-3.2032,7.9872;-3.1431,-2.0397,7.1184;-1.5162,-1.0857,5.449;-2.266,-1.0381,4.6273;-.9588,-2.0311,5.2941;-.5287,.0716,5.2996;.1959,-.0057,6.1276;-1.0674,1.0348,5.4211;.2145,.0763,3.9652;-.5204,.0355,3.1374;.8143,-.8512,3.8912;1.1296,1.2858,3.7481;.5182,2.2094,3.758;1.5765,1.2254,2.7368;2.2493,1.4151,4.7807;2.9263,2.2545,4.5373;1.847,1.5869,5.7931;2.8516,.49,4.8249;-3.4189,-3.087,6.5337;-2.1555,-1.0907,6.81;-2.2223,-.1341,7.342;-3.8028,-1.7476,8.328;-.1078,.5847,10.7255;-1.174,.753,10.9659;.3993,1.5674,10.7393;.3218,-.025,11.5431;.0471,-.1109,9.3751;-.3661,.5291,8.575;1.1148,-.2473,9.1306;-.6429,-1.4671,9.3102;-1.7241,-1.3828,9.5094;-.2174,-2.1286,10.0979;-.4261,-2.1806,7.9786;.6131,-2.039,7.3346;-1.0274,-3.1153,7.8607;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604748441569</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">0.001041141752 0.000179790509 0.031196811028 0.008714238872</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">-0.008156468 -0.000168145 0.000158969 0.000167936 0.000233541 0.000440703 0.000494544 0.000643180 0.000995726 0.001210661 0.001402181 0.002040210 0.002494378 0.002749119 0.003081949 0.003912648 0.005189185 0.006533130 0.007307638 0.008005614 0.009281322 0.009797456 0.011214329 0.015641482 0.018226080 0.021086675 0.025539253 0.028060799 0.028320506 0.029870125 0.030274550 0.033235792 0.034648421 0.037235720 0.037907708 0.039110334 0.040436431 0.046249820 0.047394575 0.049839881 0.051754692 0.051960351 0.056611885 0.058734823 0.061377135 0.063739242 0.066005102 0.067000045 0.070566413 0.073154880 0.075703853 0.077032492 0.078217347 0.080251262 0.082476773 0.083647239 0.086298166 0.093846072 0.098559100 0.103423609 0.111888182 0.113139817 0.113451324 0.115306270 0.119330848 0.121869141 0.128717740 0.134812496 0.141254915 0.145339696 0.150061170 0.154756790 0.155094756 0.158771082 0.172346656 0.180825847 0.189334123 0.191547422 0.192834595 0.203745030 0.209887318 0.215070699 0.235329077 0.239127069 0.256338121 0.276459662 0.309969546 0.346186729 0.357668317 0.416135127 0.438773870 0.489104013 0.536210164 0.549502003 0.582110145 0.602666107 0.615947626 0.638583011 0.750598305 0.752208532 0.752992806 0.759950139 0.768682786 0.777399223 0.783283462 0.789024048 0.790436008 0.793413032 0.795676836 0.807911724 0.819574120 0.828590713 0.837733351 0.839142361 0.863693531 0.871404692 0.877818224 0.885995934 0.898043042 0.917004458 0.918698361 0.922231777 0.939885395 0.967117134 1.402438734 1.595919833</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="-4.82934233" y3="-4.89968775" z3="10.15737085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.56222268" y3="-4.46219066" z3="10.86154189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26570212" y3="-5.67702308" z3="10.70276174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.39894533" y3="-5.40167323" z3="9.35439486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90048838" y3="-3.83355288" z3="9.58346655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.18061699" y3="-4.29187061" z3="8.88528872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31400499" y3="-3.36038934" z3="10.39197444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65446216" y3="-2.74773426" z3="8.81876946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.3713382" y3="-2.24172036" z3="9.49349555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21620305" y3="-3.2144973" z3="7.98975958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14809883" y3="-2.03852043" z3="7.11611097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52558457" y3="-1.07703833" z3="5.44682194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27590388" y3="-1.02492997" z3="4.62590211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97103317" y3="-2.02345702" z3="5.28830219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.535081" y3="0.07807335" z3="5.30011235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18925248" y3="-0.00360927" z3="6.12813036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07105797" y3="1.04274667" z3="5.42364411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20833678" y3="0.08286927" z3="3.96560407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.526724" y3="0.05457194" z3="3.13715359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79861402" y3="-0.85075461" z3="3.88672011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13706051" y3="1.28349642" z3="3.75571434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53636577" y3="2.21428408" z3="3.77256609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58214634" y3="1.22463228" z3="2.74330425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.2596334" y3="1.3921998" z3="4.78780089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.94738459" y3="2.22408852" z3="4.54822844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86095751" y3="1.56343857" z3="5.80190638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84999026" y3="0.4587914" z3="4.82619229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42002034" y3="-3.08688211" z3="6.53053405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16314424" y3="-1.08533702" z3="6.80851864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23235973" y3="-0.12990115" z3="7.34170904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8085507" y3="-1.74941652" z3="8.3260226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.11007793" y3="0.59100676" z3="10.72045022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.17544662" y3="0.76470589" z3="10.95884495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.40148971" y3="1.57115669" z3="10.7334364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.31546758" y3="-0.0195379" z3="11.53923397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.04404265" y3="-0.10687593" z3="9.37168007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.36583818" y3="0.53340231" z3="8.57014703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.11141663" y3="-0.24699854" z3="9.12857284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65000247" y3="-1.46120877" z3="9.30723249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73144837" y3="-1.37428777" z3="9.50525095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.22713215" y3="-2.12337029" z3="10.09587198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43318842" y3="-2.17499944" z3="7.97484994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60667851" y3="-2.03176367" z3="7.33053059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.0331797" y3="-3.11084841" z3="7.85644897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8293,-4.8997,10.1574;-5.5622,-4.4622,10.8615;-4.2657,-5.677,10.7028;-5.3989,-5.4017,9.3544;-3.9005,-3.8336,9.5835;-3.1806,-4.2919,8.8853;-3.314,-3.3604,10.392;-4.6545,-2.7477,8.8188;-5.3713,-2.2417,9.4935;-5.2162,-3.2145,7.9898;-3.1481,-2.0385,7.1161;-1.5256,-1.077,5.4468;-2.2759,-1.0249,4.6259;-.971,-2.0235,5.2883;-.5351,.0781,5.3001;.1893,-.0036,6.1281;-1.0711,1.0427,5.4236;.2083,.0829,3.9656;-.5267,.0546,3.1372;.7986,-.8508,3.8867;1.1371,1.2835,3.7557;.5364,2.2143,3.7726;1.5821,1.2246,2.7433;2.2596,1.3922,4.7878;2.9474,2.2241,4.5482;1.861,1.5634,5.8019;2.85,.4588,4.8262;-3.42,-3.0869,6.5305;-2.1631,-1.0853,6.8085;-2.2324,-.1299,7.3417;-3.8086,-1.7494,8.326;-.1101,.591,10.7205;-1.1754,.7647,10.9588;.4015,1.5712,10.7334;.3155,-.0195,11.5392;.044,-.1069,9.3717;-.3658,.5334,8.5701;1.1114,-.247,9.1286;-.65,-1.4612,9.3072;-1.7314,-1.3743,9.5053;-.2271,-2.1234,10.0959;-.4332,-2.175,7.9748;.6067,-2.0318,7.3305;-1.0332,-3.1108,7.8564;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604750901260</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">0.001712000094 0.000228999000 0.029872860840 0.008697435305</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">-0.008165591 0.000008384 0.000107973 0.000172628 0.000239120 0.000439037 0.000490894 0.000621106 0.001014990 0.001209115 0.001433048 0.002045363 0.002498471 0.002758745 0.003082615 0.003927581 0.005246280 0.006588311 0.007319190 0.008003858 0.009281700 0.009797495 0.011213544 0.015645899 0.018225376 0.021093085 0.025537564 0.028058318 0.028319958 0.029871675 0.030274015 0.033235802 0.034647287 0.037235558 0.037908234 0.039110372 0.040436409 0.046249546 0.047393894 0.049845869 0.051757815 0.051960463 0.056612050 0.058730304 0.061367981 0.063738636 0.065991457 0.066998989 0.070562738 0.073153153 0.075707930 0.077030988 0.078218459 0.080251565 0.082477235 0.083648415 0.086299305 0.093845978 0.098559085 0.103425432 0.111888155 0.113138580 0.113447846 0.115305628 0.119330836 0.121869427 0.128715637 0.134813608 0.141256839 0.145339299 0.150061995 0.154755508 0.155095138 0.158765296 0.172347363 0.180814896 0.189330500 0.191548846 0.192840514 0.203737707 0.209881181 0.215066653 0.235329553 0.239135045 0.256364236 0.276421664 0.309974582 0.346199032 0.357690234 0.416135376 0.438778954 0.489099889 0.536214488 0.549502991 0.582113179 0.602666275 0.615950807 0.638581711 0.750600132 0.752208184 0.752991724 0.759950373 0.768682893 0.777398873 0.783283271 0.789026244 0.790442288 0.793410971 0.795677323 0.807910943 0.819563979 0.828592695 0.837735621 0.839140761 0.863692693 0.871411644 0.877790603 0.886001638 0.898029567 0.917005082 0.918707582 0.922231838 0.939883928 0.967179660 1.402664245 1.595957487</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="-4.80745639" y3="-4.89930074" z3="10.16032913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54588767" y3="-4.46722862" z3="10.86231448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23582926" y3="-5.66890086" z3="10.70897827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.3708502" y3="-5.41018202" z3="9.35811264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88905152" y3="-3.82505493" z3="9.58435903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16493136" y3="-4.27792815" z3="8.88669403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.3063331" y3="-3.34501634" z3="10.39183042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65324826" y3="-2.74713683" z3="8.81804507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37344966" y3="-2.24477489" z3="9.49228463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21149925" y3="-3.2203517" z3="7.99004537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15479853" y3="-2.03150534" z3="7.11190472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.53095143" y3="-1.07124247" z3="5.44395721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.28163184" y3="-1.01607157" z3="4.62350217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97904024" y3="-2.01908949" z3="5.2842142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53700949" y3="0.0811641" z3="5.29817326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18726756" y3="-0.00383115" z3="6.12561424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06980785" y3="1.047262" z3="5.42296876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20552843" y3="0.08525301" z3="3.96343386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53027051" y3="0.06516091" z3="3.13555379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78876342" y3="-0.85228381" z3="3.88078883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.14315903" y3="1.27960986" z3="3.7572066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55010726" y3="2.21496892" z3="3.78047788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58492505" y3="1.22232552" z3="2.7434844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26945976" y3="1.37409066" z3="4.78655526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.96304142" y3="2.20185256" z3="4.54976216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87531621" y3="1.54274778" z3="5.80254408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85238693" y3="0.43604859" z3="4.8179379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42832339" y3="-3.07765727" z3="6.52430781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16809103" y3="-1.08015018" z3="6.80599651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23650299" y3="-0.12477631" z3="7.33984931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8148489" y3="-1.74395706" z3="8.32230061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.12152493" y3="0.58449999" z3="10.72839624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.18746387" y3="0.75135649" z3="10.97006557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38563614" y3="1.56710499" z3="10.74748667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.30819842" y3="-0.02961682" z3="11.54213523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03250412" y3="-0.10447185" z3="9.37457744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38077368" y3="0.53952474" z3="8.57807144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.09998137" y3="-0.2400354" z3="9.12900206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65809737" y3="-1.46001058" z3="9.30436615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73919205" y3="-1.37559933" z3="9.50396874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.2332299" y3="-2.12420889" z3="10.08987747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.44155505" y3="-2.16994694" z3="7.97071338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.59843138" y3="-2.0277615" z3="7.32797255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.04141856" y3="-3.10549176" z3="7.85221328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8075,-4.8993,10.1603;-5.5459,-4.4672,10.8623;-4.2358,-5.6689,10.709;-5.3709,-5.4102,9.3581;-3.8891,-3.8251,9.5844;-3.1649,-4.2779,8.8867;-3.3063,-3.345,10.3918;-4.6532,-2.7471,8.818;-5.3734,-2.2448,9.4923;-5.2115,-3.2204,7.99;-3.1548,-2.0315,7.1119;-1.531,-1.0712,5.444;-2.2816,-1.0161,4.6235;-.979,-2.0191,5.2842;-.537,.0812,5.2982;.1873,-.0038,6.1256;-1.0698,1.0473,5.423;.2055,.0853,3.9634;-.5303,.0652,3.1356;.7888,-.8523,3.8808;1.1432,1.2796,3.7572;.5501,2.215,3.7805;1.5849,1.2223,2.7435;2.2695,1.3741,4.7866;2.963,2.2019,4.5498;1.8753,1.5427,5.8025;2.8524,.436,4.8179;-3.4283,-3.0777,6.5243;-2.1681,-1.0802,6.806;-2.2365,-.1248,7.3398;-3.8148,-1.744,8.3223;-.1215,.5845,10.7284;-1.1875,.7514,10.9701;.3856,1.5671,10.7475;.3082,-.0296,11.5421;.0325,-.1045,9.3746;-.3808,.5395,8.5781;1.1,-.24,9.129;-.6581,-1.46,9.3044;-1.7392,-1.3756,9.504;-.2332,-2.1242,10.0899;-.4416,-2.1699,7.9707;.5984,-2.0278,7.328;-1.0414,-3.1055,7.8522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604753111971</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">0.001464822991 0.000182303259 0.030471715256 0.008727612211</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">-0.008169321 -0.000140793 0.000119530 0.000203590 0.000250437 0.000429314 0.000452583 0.000605804 0.001020670 0.001209386 0.001446639 0.002048677 0.002502170 0.002758866 0.003082925 0.003936881 0.005293103 0.006709312 0.007341558 0.008003747 0.009282617 0.009798625 0.011213316 0.015649001 0.018226366 0.021096945 0.025537990 0.028060381 0.028319816 0.029874900 0.030274612 0.033235786 0.034648199 0.037235390 0.037908427 0.039110238 0.040436334 0.046249575 0.047395572 0.049847176 0.051763538 0.051961714 0.056615589 0.058734343 0.061366010 0.063739183 0.065994531 0.067000419 0.070563537 0.073153002 0.075708309 0.077031455 0.078218007 0.080252341 0.082477111 0.083649912 0.086301517 0.093845878 0.098559098 0.103427044 0.111887764 0.113138452 0.113447323 0.115305623 0.119331135 0.121870860 0.128715458 0.134814403 0.141261208 0.145341097 0.150062406 0.154758344 0.155094826 0.158765051 0.172347402 0.180815277 0.189333504 0.191549329 0.192842810 0.203740972 0.209888011 0.215059919 0.235333499 0.239145106 0.256355436 0.276415076 0.309985679 0.346203664 0.357768018 0.416135568 0.438793269 0.489101146 0.536218584 0.549505510 0.582115531 0.602666212 0.615953842 0.638581760 0.750600331 0.752210145 0.752991778 0.759951782 0.768682807 0.777399998 0.783283302 0.789026472 0.790444210 0.793412397 0.795677452 0.807911087 0.819563421 0.828592513 0.837738019 0.839141133 0.863692701 0.871411065 0.877789163 0.886003372 0.898031745 0.917005341 0.918714785 0.922234738 0.939891525 0.967269573 1.402913878 1.596026442</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="-4.79471469" y3="-4.90427761" z3="10.15984569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53190495" y3="-4.47571478" z3="10.86519542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.21885477" y3="-5.67297439" z3="10.70511967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.35924563" y3="-5.41547913" z3="9.35875748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88170326" y3="-3.82646308" z3="9.58235847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.15819923" y3="-4.27638663" z3="8.88215717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.29828708" y3="-3.34514029" z3="10.3886828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65187105" y3="-2.75047855" z3="8.8190533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37171072" y3="-2.25087017" z3="9.49573615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21116027" y3="-3.22506267" z3="7.99234641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15668694" y3="-2.03098074" z3="7.11233664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.53591729" y3="-1.06543867" z3="5.44408181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.28728928" y3="-1.00522676" z3="4.62459125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.98757244" y3="-2.01463446" z3="5.28085989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53837723" y3="0.08414339" z3="5.30108403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18873642" y3="-0.0089256" z3="6.12520416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06690339" y3="1.05150465" z3="5.43370693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.19821511" y3="0.09335231" z3="3.96314693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54151544" y3="0.08755311" z3="3.13841596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.77240327" y3="-0.84880812" z3="3.86926311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.14628428" y3="1.28065054" z3="3.7635151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56290238" y3="2.22167887" z3="3.80189316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57987544" y3="1.23045085" z3="2.74590445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.28134243" y3="1.35181702" z3="4.7853092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.98140683" y3="2.17542794" z3="4.55291355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89674024" y3="1.51227606" z3="5.80628662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.8550826" y3="0.40759278" z3="4.80113663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.4261785" y3="-3.07962186" z3="6.52584998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17144392" y3="-1.07677768" z3="6.80684992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.24222077" y3="-0.12180847" z3="7.34069953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81854348" y3="-1.74374578" z3="8.32156968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.13181651" y3="0.59345571" z3="10.72389911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.1984473" y3="0.76914405" z3="10.9559099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38160427" y3="1.57245168" z3="10.74154142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.2872707" y3="-0.01917531" z3="11.54480299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.02935142" y3="-0.10280025" z3="9.37506442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37592377" y3="0.53875283" z3="8.57197674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.09793589" y3="-0.24337332" z3="9.13722069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.66509536" y3="-1.45652448" z3="9.3051648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74676427" y3="-1.36945492" z3="9.50201135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.24379461" y3="-2.12151377" z3="10.09226134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.44655057" y3="-2.1656322" z3="7.9702685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.59545085" y3="-2.02063347" z3="7.32887662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.04427117" y3="-3.10294132" z3="7.84950388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.7947,-4.9043,10.1598;-5.5319,-4.4757,10.8652;-4.2189,-5.673,10.7051;-5.3592,-5.4155,9.3588;-3.8817,-3.8265,9.5824;-3.1582,-4.2764,8.8822;-3.2983,-3.3451,10.3887;-4.6519,-2.7505,8.8191;-5.3717,-2.2509,9.4957;-5.2112,-3.2251,7.9923;-3.1567,-2.031,7.1123;-1.5359,-1.0654,5.4441;-2.2873,-1.0052,4.6246;-.9876,-2.0146,5.2809;-.5384,.0841,5.3011;.1887,-.0089,6.1252;-1.0669,1.0515,5.4337;.1982,.0934,3.9631;-.5415,.0876,3.1384;.7724,-.8488,3.8693;1.1463,1.2807,3.7635;.5629,2.2217,3.8019;1.5799,1.2305,2.7459;2.2813,1.3518,4.7853;2.9814,2.1754,4.5529;1.8967,1.5123,5.8063;2.8551,.4076,4.8011;-3.4262,-3.0796,6.5258;-2.1714,-1.0768,6.8068;-2.2422,-.1218,7.3407;-3.8185,-1.7437,8.3216;-.1318,.5935,10.7239;-1.1984,.7691,10.9559;.3816,1.5725,10.7415;.2873,-.0192,11.5448;.0294,-.1028,9.3751;-.3759,.5388,8.572;1.0979,-.2434,9.1372;-.6651,-1.4565,9.3052;-1.7468,-1.3695,9.502;-.2438,-2.1215,10.0923;-.4466,-2.1656,7.9703;.5955,-2.0206,7.3289;-1.0443,-3.1029,7.8495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604749224853</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">0.001975328329 0.000300886175 0.028830613299 0.008479845362</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">-0.008170411 -0.000068849 0.000119533 0.000201921 0.000248902 0.000434148 0.000483524 0.000612412 0.001024312 0.001210879 0.001470468 0.002048150 0.002505158 0.002758970 0.003086146 0.003946026 0.005328399 0.006795873 0.007352517 0.008003948 0.009283971 0.009802501 0.011215765 0.015650468 0.018227067 0.021098428 0.025538536 0.028061580 0.028319806 0.029878003 0.030275839 0.033235945 0.034648815 0.037235353 0.037908691 0.039110255 0.040436330 0.046249557 0.047396915 0.049847684 0.051771270 0.051963242 0.056615413 0.058737749 0.061366384 0.063739744 0.065993889 0.067000732 0.070563372 0.073153648 0.075708315 0.077031862 0.078218863 0.080253063 0.082477278 0.083650099 0.086302740 0.093845871 0.098559164 0.103428765 0.111888084 0.113138514 0.113447483 0.115305625 0.119331152 0.121870905 0.128715380 0.134814758 0.141260557 0.145341002 0.150062975 0.154760903 0.155094708 0.158766470 0.172348265 0.180816468 0.189333604 0.191549984 0.192848586 0.203742492 0.209888111 0.215060323 0.235331383 0.239175742 0.256368546 0.276419782 0.309996471 0.346205031 0.357824747 0.416138556 0.438811071 0.489104958 0.536232288 0.549505537 0.582115631 0.602666221 0.615961680 0.638582785 0.750600661 0.752211042 0.752991892 0.759951700 0.768683802 0.777403426 0.783283272 0.789026825 0.790444310 0.793417128 0.795677746 0.807912175 0.819563589 0.828594079 0.837739694 0.839141253 0.863692727 0.871412107 0.877795949 0.886003984 0.898038212 0.917009516 0.918720745 0.922237474 0.939896424 0.967382243 1.403149547 1.596182907</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="-4.80840706" y3="-4.89782492" z3="10.16154771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54607301" y3="-4.46490081" z3="10.86371545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23744748" y3="-5.6678249" z3="10.7101107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37254035" y3="-5.40822558" z3="9.35966776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88927631" y3="-3.8247198" z3="9.58495244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.1654017" y3="-4.27860657" z3="8.88774552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30648716" y3="-3.34440183" z3="10.39223597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65282928" y3="-2.74705147" z3="8.81765657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37311546" y3="-2.2441043" z3="9.49134018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21106477" y3="-3.22065913" z3="7.98981549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.15274211" y3="-2.03299224" z3="7.11239767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.53011131" y3="-1.07127963" z3="5.44373498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.28097769" y3="-1.01608748" z3="4.62348468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97815957" y3="-2.01894921" z3="5.28357397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53655482" y3="0.08140199" z3="5.29800462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18823905" y3="-0.00401618" z3="6.12499941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06951087" y3="1.04727502" z3="5.42370354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20491001" y3="0.08639372" z3="3.96264701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53154138" y3="0.06687408" z3="3.13539891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78806792" y3="-0.851033" z3="3.87885858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.14234267" y3="1.28077725" z3="3.75632758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.549453" y3="2.21609821" z3="3.7815183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58266579" y3="1.22461988" z3="2.74189295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.27004909" y3="1.37388719" z3="4.78404134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.96322737" y3="2.20193916" z3="4.54721395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87732255" y3="1.54110668" z3="5.80086064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85304623" y3="0.43587" z3="4.81332657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42400587" y3="-3.08106515" z3="6.52646009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16684418" y3="-1.08043305" z3="6.80594018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23646874" y3="-0.12490835" z3="7.33913161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81429958" y3="-1.74413917" z3="8.32157387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.12396143" y3="0.58358059" z3="10.72982811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.19005682" y3="0.75240119" z3="10.96918081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38456695" y3="1.5652695" z3="10.7490068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.30328865" y3="-0.03057159" z3="11.54507758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03226024" y3="-0.10611677" z3="9.37687291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37896349" y3="0.53774377" z3="8.5789271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10007659" y3="-0.24249348" z3="9.13330966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65877383" y3="-1.46142866" z3="9.30511737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.74033135" y3="-1.3770727" z3="9.50300758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23521354" y3="-2.12646582" z3="10.09082605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43989831" y3="-2.16916401" z3="7.97011197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60110557" y3="-2.02348319" z3="7.32853012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.037926" y3="-3.10583193" z3="7.84869852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8084,-4.8978,10.1615;-5.5461,-4.4649,10.8637;-4.2374,-5.6678,10.7101;-5.3725,-5.4082,9.3597;-3.8893,-3.8247,9.585;-3.1654,-4.2786,8.8877;-3.3065,-3.3444,10.3922;-4.6528,-2.7471,8.8177;-5.3731,-2.2441,9.4913;-5.2111,-3.2207,7.9898;-3.1527,-2.033,7.1124;-1.5301,-1.0713,5.4437;-2.281,-1.0161,4.6235;-.9782,-2.0189,5.2836;-.5366,.0814,5.298;.1882,-.004,6.125;-1.0695,1.0473,5.4237;.2049,.0864,3.9626;-.5315,.0669,3.1354;.7881,-.851,3.8789;1.1423,1.2808,3.7563;.5495,2.2161,3.7815;1.5827,1.2246,2.7419;2.27,1.3739,4.784;2.9632,2.2019,4.5472;1.8773,1.5411,5.8009;2.853,.4359,4.8133;-3.424,-3.0811,6.5265;-2.1668,-1.0804,6.8059;-2.2365,-.1249,7.3391;-3.8143,-1.7441,8.3216;-.124,.5836,10.7298;-1.1901,.7524,10.9692;.3846,1.5653,10.749;.3033,-.0306,11.5451;.0323,-.1061,9.3769;-.379,.5377,8.5789;1.1001,-.2425,9.1333;-.6588,-1.4614,9.3051;-1.7403,-1.3771,9.503;-.2352,-2.1265,10.0908;-.4399,-2.1692,7.9701;.6011,-2.0235,7.3285;-1.0379,-3.1058,7.8487;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604754361730</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">0.000439435612 0.000071021813 0.030367417073 0.008750817590</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">-0.008181059 -0.000460339 0.000054549 0.000147717 0.000233860 0.000402673 0.000477845 0.000597107 0.001008736 0.001211141 0.001448513 0.002033457 0.002508683 0.002753520 0.003088316 0.003947857 0.005359845 0.007002595 0.007431998 0.008011298 0.009287086 0.009814250 0.011218945 0.015653069 0.018228889 0.021102206 0.025539409 0.028066549 0.028319828 0.029889123 0.030280154 0.033235998 0.034653891 0.037235015 0.037910230 0.039110242 0.040436126 0.046250204 0.047404533 0.049850703 0.051803411 0.051973230 0.056614749 0.058757239 0.061369655 0.063740918 0.065995468 0.067002701 0.070562303 0.073155038 0.075705998 0.077031359 0.078218966 0.080256498 0.082478427 0.083652507 0.086306934 0.093845968 0.098559133 0.103434124 0.111889876 0.113138881 0.113446382 0.115306779 0.119331955 0.121871251 0.128715204 0.134815962 0.141257114 0.145342509 0.150063097 0.154766636 0.155094564 0.158769382 0.172349041 0.180817590 0.189334908 0.191551429 0.192854838 0.203748302 0.209892031 0.215092758 0.235374224 0.239230407 0.256417509 0.276430713 0.310025341 0.346205504 0.358041433 0.416141792 0.438862611 0.489114562 0.536262095 0.549506032 0.582114929 0.602666820 0.615981625 0.638586372 0.750601438 0.752212590 0.752992189 0.759954320 0.768687355 0.777411520 0.783283272 0.789026657 0.790443117 0.793424937 0.795678691 0.807918083 0.819563229 0.828595320 0.837741536 0.839140877 0.863692912 0.871416533 0.877799146 0.886003884 0.898039791 0.917011376 0.918731360 0.922245273 0.939913290 0.967673711 1.403661815 1.596500807</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="-4.81197108" y3="-4.88942433" z3="10.17172918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55019852" y3="-4.45063074" z3="10.86966854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24384614" y3="-5.6573344" z3="10.72627438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37551207" y3="-5.4034345" z3="9.37160525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.88940332" y3="-3.82150555" z3="9.59104007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16352782" y3="-4.28083324" z3="8.89943525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30881076" y3="-3.33681936" z3="10.39727486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64904594" y3="-2.74779947" z3="8.81452529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37312706" y3="-2.24207917" z3="9.48208619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20245277" y3="-3.22519485" z3="7.98566564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14475459" y3="-2.03648403" z3="7.11087307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52386166" y3="-1.07206669" z3="5.44201359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27620742" y3="-1.01784731" z3="4.62307025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.96994744" y3="-2.01824172" z3="5.28003973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53329906" y3="0.08314375" z3="5.29574131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19550952" y3="-0.00401666" z3="6.11905302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06760263" y3="1.04741661" z3="5.42750318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20053503" y3="0.09469014" z3="3.95616341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54098992" y3="0.08160278" z3="3.1333409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.7812281" y3="-0.84337666" z3="3.86303129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13940453" y3="1.28813415" z3="3.75093317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54952774" y3="2.22498186" z3="3.78959274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56983562" y3="1.23924825" z3="2.73180227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.27737235" y3="1.36905461" z3="4.76840269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.97020422" y3="2.19767555" z3="4.53248939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89510045" y3="1.52739457" z3="5.79070688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.858507" y3="0.4294201" z3="4.78295916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41476081" y3="-3.08406986" z3="6.52518573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15883846" y3="-1.08393002" z3="6.80511857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23159641" y3="-0.12789971" z3="7.33740305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80823174" y3="-1.74696384" z3="8.31863223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.1426192" y3="0.57458565" z3="10.74161216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.21141892" y3="0.73800247" z3="10.97359488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.36187623" y3="1.5586657" z3="10.76906843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.28075266" y3="-0.04079018" z3="11.5575935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.0269913" y3="-0.10962514" z3="9.38683542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.38129381" y3="0.53521384" z3="8.58845203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.09745301" y3="-0.24005542" z3="9.15071583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.6575658" y3="-1.46768378" z3="9.3049925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73961478" y3="-1.38865868" z3="9.50104218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23333586" y3="-2.13552594" z3="10.08762192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43274545" y3="-2.16689825" z3="7.96683453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60934223" y3="-2.0148983" z3="7.32957784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.02542231" y3="-3.10575492" z3="7.84107135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.812,-4.8894,10.1717;-5.5502,-4.4506,10.8697;-4.2438,-5.6573,10.7263;-5.3755,-5.4034,9.3716;-3.8894,-3.8215,9.591;-3.1635,-4.2808,8.8994;-3.3088,-3.3368,10.3973;-4.649,-2.7478,8.8145;-5.3731,-2.2421,9.4821;-5.2025,-3.2252,7.9857;-3.1448,-2.0365,7.1109;-1.5239,-1.0721,5.442;-2.2762,-1.0178,4.6231;-.9699,-2.0182,5.28;-.5333,.0831,5.2957;.1955,-.004,6.1191;-1.0676,1.0474,5.4275;.2005,.0947,3.9562;-.541,.0816,3.1333;.7812,-.8434,3.863;1.1394,1.2881,3.7509;.5495,2.225,3.7896;1.5698,1.2392,2.7318;2.2774,1.3691,4.7684;2.9702,2.1977,4.5325;1.8951,1.5274,5.7907;2.8585,.4294,4.783;-3.4148,-3.0841,6.5252;-2.1588,-1.0839,6.8051;-2.2316,-.1279,7.3374;-3.8082,-1.747,8.3186;-.1426,.5746,10.7416;-1.2114,.738,10.9736;.3619,1.5587,10.7691;.2808,-.0408,11.5576;.027,-.1096,9.3868;-.3813,.5352,8.5885;1.0975,-.2401,9.1507;-.6576,-1.4677,9.305;-1.7396,-1.3887,9.501;-.2333,-2.1355,10.0876;-.4327,-2.1669,7.9668;.6093,-2.0149,7.3296;-1.0254,-3.1058,7.8411;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604750018862</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">0.001916449431 0.000306973358 0.031110256925 0.008364106035</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">-0.008183574 0.000051457 0.000077905 0.000148152 0.000243425 0.000412888 0.000481372 0.000600104 0.001016776 0.001212419 0.001448619 0.002033860 0.002508829 0.002757537 0.003094029 0.003948709 0.005362768 0.007009274 0.007435480 0.008012105 0.009289570 0.009816922 0.011222618 0.015657822 0.018230144 0.021104813 0.025539865 0.028067496 0.028320305 0.029893213 0.030282426 0.033236348 0.034655184 0.037235063 0.037910202 0.039110331 0.040436134 0.046250226 0.047405161 0.049857403 0.051808971 0.051975295 0.056614559 0.058756162 0.061370720 0.063741980 0.065996144 0.067002574 0.070562513 0.073155584 0.075706120 0.077031638 0.078218595 0.080256573 0.082479629 0.083652632 0.086306891 0.093846063 0.098559149 0.103438041 0.111890300 0.113138739 0.113446084 0.115306744 0.119331959 0.121871392 0.128715626 0.134816335 0.141258150 0.145344538 0.150063776 0.154772590 0.155094614 0.158770006 0.172349979 0.180819516 0.189334927 0.191552158 0.192856279 0.203749408 0.209895960 0.215094771 0.235373770 0.239245361 0.256417937 0.276430629 0.310045841 0.346204869 0.358130953 0.416143229 0.438884820 0.489117741 0.536279634 0.549507047 0.582115150 0.602666840 0.615985511 0.638588843 0.750601784 0.752212806 0.752992976 0.759955275 0.768687932 0.777421153 0.783283717 0.789028407 0.790444838 0.793432036 0.795679093 0.807922844 0.819565877 0.828596168 0.837745226 0.839140934 0.863693040 0.871417805 0.877820157 0.886011636 0.898041940 0.917011263 0.918744634 0.922246445 0.939917085 0.967804917 1.403932831 1.596727879</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="-4.81352796" y3="-4.89085401" z3="10.16536632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55256297" y3="-4.45515966" z3="10.86446264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24463728" y3="-5.65989263" z3="10.71754688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37625031" y3="-5.40301009" z3="9.36355143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89185161" y3="-3.8201739" z3="9.58809443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16667729" y3="-4.27653675" z3="8.89380812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31050076" y3="-3.33836745" z3="10.39549367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65254832" y3="-2.74370138" z3="8.8163109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.3740876" y3="-2.23858521" z3="9.48700199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20913418" y3="-3.21873603" z3="7.98822662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14888231" y3="-2.03400332" z3="7.11216552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52552982" y3="-1.07438584" z3="5.44288397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27675975" y3="-1.02195979" z3="4.6228102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97152682" y3="-2.0210764" z3="5.28384476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53457546" y3="0.0803031" z3="5.29517127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18991861" y3="-0.00138365" z3="6.12290597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07002777" y3="1.04521035" z3="5.41827267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20771683" y3="0.08385106" z3="3.96016928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52819852" y3="0.05771106" z3="3.13248883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79543703" y3="-0.85119814" z3="3.88029857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13944663" y3="1.28205203" z3="3.74979071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54167773" y3="2.21461707" z3="3.76957326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58172459" y3="1.22332123" z3="2.73621867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.2650423" y3="1.38573434" z3="4.77909414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95454739" y3="2.21608403" z3="4.53932691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86964627" y3="1.5561433" z3="5.79453209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85272807" y3="0.45057839" z3="4.81406941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.41987749" y3="-3.08282409" z3="6.52769219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16205076" y3="-1.08261689" z3="6.8052594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23166018" y3="-0.12645307" z3="7.33743779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8118633" y3="-1.74267055" z3="8.31991359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.12676834" y3="0.57335339" z3="10.73732351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.19354174" y3="0.73998943" z3="10.97544306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38053517" y3="1.55562272" z3="10.76080266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.29984038" y3="-0.04317352" z3="11.55124684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.0325799" y3="-0.11148991" z3="9.38225566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37828562" y3="0.53448353" z3="8.58574727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10095297" y3="-0.24562261" z3="9.1399241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65654023" y3="-1.46742377" z3="9.30511463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73829519" y3="-1.38486156" z3="9.50225146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23292949" y3="-2.13461789" z3="10.08895153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.43543639" y3="-2.17028009" z3="7.96803518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60614343" y3="-2.02111349" z3="7.32835002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.0317716" y3="-3.10749601" z3="7.84314475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8135,-4.8909,10.1654;-5.5526,-4.4552,10.8645;-4.2446,-5.6599,10.7175;-5.3763,-5.403,9.3636;-3.8919,-3.8202,9.5881;-3.1667,-4.2765,8.8938;-3.3105,-3.3384,10.3955;-4.6525,-2.7437,8.8163;-5.3741,-2.2386,9.487;-5.2091,-3.2187,7.9882;-3.1489,-2.034,7.1122;-1.5255,-1.0744,5.4429;-2.2768,-1.022,4.6228;-.9715,-2.0211,5.2838;-.5346,.0803,5.2952;.1899,-.0014,6.1229;-1.07,1.0452,5.4183;.2077,.0839,3.9602;-.5282,.0577,3.1325;.7954,-.8512,3.8803;1.1394,1.2821,3.7498;.5417,2.2146,3.7696;1.5817,1.2233,2.7362;2.265,1.3857,4.7791;2.9545,2.2161,4.5393;1.8696,1.5561,5.7945;2.8527,.4506,4.8141;-3.4199,-3.0828,6.5277;-2.1621,-1.0826,6.8053;-2.2317,-.1265,7.3374;-3.8119,-1.7427,8.3199;-.1268,.5734,10.7373;-1.1935,.74,10.9754;.3805,1.5556,10.7608;.2998,-.0432,11.5512;.0326,-.1115,9.3823;-.3783,.5345,8.5857;1.101,-.2456,9.1399;-.6565,-1.4674,9.3051;-1.7383,-1.3849,9.5023;-.2329,-2.1346,10.089;-.4354,-2.1703,7.968;.6061,-2.0211,7.3284;-1.0318,-3.1075,7.8431;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604754704709</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">0.000156677048 0.000040008659 0.003653150967 0.001143841335</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002872150105 0.001914766737</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008188054 0.000042681 0.000084709 0.000173352 0.000232468 0.000433548 0.000481173 0.000592453 0.001027429 0.001214413 0.001464169 0.002037108 0.002508953 0.002756905 0.003097111 0.003952331 0.005364756 0.007014674 0.007437881 0.008012321 0.009287865 0.009811927 0.011221849 0.015659228 0.018228625 0.021105630 0.025540521 0.028067174 0.028321338 0.029894540 0.030283022 0.033236309 0.034655428 0.037235340 0.037909946 0.039110291 0.040436070 0.046250048 0.047405770 0.049863198 0.051810274 0.051976102 0.056614283 0.058759553 0.061369929 0.063741288 0.065996423 0.067003734 0.070562494 0.073155287 0.075704985 0.077032286 0.078230295 0.080257293 0.082481873 0.083664513 0.086309103 0.093846516 0.098559201 0.103438298 0.111889236 0.113138966 0.113446034 0.115306887 0.119331995 0.121872215 0.128716150 0.134816539 0.141256629 0.145342933 0.150064402 0.154774364 0.155098993 0.158770209 0.172349192 0.180820116 0.189347542 0.191554534 0.192857871 0.203755511 0.209919609 0.215083372 0.235378999 0.239261351 0.256450887 0.276429074 0.310051398 0.346205675 0.358188502 0.416146656 0.438891650 0.489118544 0.536286899 0.549507240 0.582117734 0.602667077 0.615987653 0.638589467 0.750602428 0.752214091 0.752994779 0.759956088 0.768688760 0.777426223 0.783285488 0.789028946 0.790446017 0.793436191 0.795679143 0.807923919 0.819567188 0.828596290 0.837744255 0.839150082 0.863693267 0.871421450 0.877841045 0.886013039 0.898044569 0.917013695 0.918750164 0.922248615 0.939921856 0.967832858 1.403968435 1.596768349</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="-4.81557972" y3="-4.89176618" z3="10.16431722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55383629" y3="-4.45594504" z3="10.86404726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24746766" y3="-5.6619229" z3="10.7155917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37908307" y3="-5.4024792" z3="9.36222623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89296226" y3="-3.82164063" z3="9.5876653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.16843301" y3="-4.27823762" z3="8.89292367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31103547" y3="-3.34097588" z3="10.39532465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.65271584" y3="-2.7439427" z3="8.81672307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.37366918" y3="-2.2385953" z3="9.48787158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20985274" y3="-3.21794034" z3="7.98841197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.14897632" y3="-2.03436993" z3="7.11257073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.52553228" y3="-1.07497363" z3="5.44319391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.27658143" y3="-1.02282665" z3="4.62294102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.97133695" y3="-2.02159368" z3="5.28447343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53471236" y3="0.07981184" z3="5.29552925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.18945843" y3="-0.0014715" z3="6.12356676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.07040711" y3="1.04461148" z3="5.41815865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.20824132" y3="0.08326962" z3="3.96091018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52721463" y3="0.05631038" z3="3.13292281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79663816" y3="-0.85132801" z3="3.88168921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.13916241" y3="1.28204487" z3="3.75060175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54071771" y3="2.21402228" z3="3.77022875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58173005" y3="1.22363867" z3="2.73721728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="2.26435291" y3="1.38670935" z3="4.78005729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.95277734" y3="2.21804368" z3="4.54090267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.86857564" y3="1.55599281" z3="5.79539743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.85321968" y3="0.4524973" z3="4.81458613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-3.42059597" y3="-3.08283312" z3="6.52783001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16226504" y3="-1.082971" z3="6.80543181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.23165979" y3="-0.12685167" z3="7.33769525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81124958" y3="-1.74341531" z3="8.32083375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.12451036" y3="0.57510794" z3="10.73574444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.19103538" y3="0.74122617" z3="10.97512414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.38222266" y3="1.55773705" z3="10.75811052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.30349354" y3="-0.04061844" z3="11.54933653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.03356406" y3="-0.11054353" z3="9.38089008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.37812227" y3="0.53492132" z3="8.58450758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.10173791" y3="-0.24471356" z3="9.13764144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65558623" y3="-1.46658387" z3="9.30517315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-1.73729325" y3="-1.38391344" z3="9.50266435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.23166552" y3="-2.13304691" z3="10.08942936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.4350836" y3="-2.17079794" z3="7.96871967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.60612899" y3="-2.0225063" z3="7.32832841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.03191929" y3="-3.10775316" z3="7.84486243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </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:-4.8156,-4.8918,10.1643;-5.5538,-4.4559,10.864;-4.2475,-5.6619,10.7156;-5.3791,-5.4025,9.3622;-3.893,-3.8216,9.5877;-3.1684,-4.2782,8.8929;-3.311,-3.341,10.3953;-4.6527,-2.7439,8.8167;-5.3737,-2.2386,9.4879;-5.2099,-3.2179,7.9884;-3.149,-2.0344,7.1126;-1.5255,-1.075,5.4432;-2.2766,-1.0228,4.6229;-.9713,-2.0216,5.2845;-.5347,.0798,5.2955;.1895,-.0015,6.1236;-1.0704,1.0446,5.4182;.2082,.0833,3.9609;-.5272,.0563,3.1329;.7966,-.8513,3.8817;1.1392,1.282,3.7506;.5407,2.214,3.7702;1.5817,1.2236,2.7372;2.2644,1.3867,4.7801;2.9528,2.218,4.5409;1.8686,1.556,5.7954;2.8532,.4525,4.8146;-3.4206,-3.0828,6.5278;-2.1623,-1.083,6.8054;-2.2317,-.1269,7.3377;-3.8112,-1.7434,8.3208;-.1245,.5751,10.7357;-1.191,.7412,10.9751;.3822,1.5577,10.7581;.3035,-.0406,11.5493;.0336,-.1105,9.3809;-.3781,.5349,8.5845;1.1017,-.2447,9.1376;-.6556,-1.4666,9.3052;-1.7373,-1.3839,9.5027;-.2317,-2.133,10.0894;-.4351,-2.1708,7.9687;.6061,-2.0225,7.3283;-1.0319,-3.1078,7.8449;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.604754841242</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">-144.45471592 21.60071395 30.67657526 33.13517028 42.34228243 46.05174279 62.68771884 80.64463388 93.95693256 106.64855252 121.99003531 124.93536474 127.48939918 141.66008991 194.17073505 209.44995083 234.52262328 241.90970160 242.69935415 254.64650160 269.86852146 284.58632188 301.60017028 337.79870014 363.13506677 365.78411040 408.58674333 449.59763812 482.20662488 579.33611417 666.80277715 706.61328270 743.92832187 756.89095003 761.16089207 769.61797027 776.01880757 789.87243924 847.79896283 857.83832500 887.26538390 895.34050478 902.05447926 909.73363436 937.49587484 969.28310358 989.05757528 1009.44270546 1011.09617390 1067.83645375 1071.70126866 1078.20440759 1097.34744437 1114.74809592 1127.10111010 1136.23239197 1145.53407198 1149.05677257 1150.80967036 1187.94414138 1194.38085681 1205.84129112 1227.42920328 1256.35652398 1268.66535710 1296.15880895 1299.86661464 1307.06694463 1318.48425860 1329.13164499 1339.37367023 1343.36547781 1347.71151709 1367.59834506 1388.24540116 1402.60885855 1406.51843921 1414.13346845 1419.96458979 1424.73878277 1427.38618944 1439.63165985 1473.11762658 1477.61713334 1479.75973314 1480.00284758 1484.75516189 1487.56226204 1488.79075326 1490.21846480 1491.69161018 1492.99373672 1495.45113938 1498.96236190 1500.96333071 1502.47765532 1504.34657623 1714.81680052 1780.28356310 2918.29052074 2945.27508465 2969.27719350 2992.75749751 3005.68132292 3008.61659979 3013.16532755 3015.29809730 3021.58425705 3025.44916006 3028.26715443 3049.58032058 3052.71346463 3054.84908695 3065.93014374 3081.37396942 3088.35180511 3092.95237375 3097.41088609 3106.91262753 3107.23780244 3110.21422105 3112.48176013 3119.22109574 3124.79635514 3134.11865722 3160.10292759</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.26178228" y3="-3.01108146" z3="0.48565174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.60286667" y3="-1.94871565" z3="0.42494575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.36758201" y3="-1.60652326" z3="-0.29202153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.11513392" y3="-2.61728994" z3="1.15263403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.08219832" y3="-0.75489112" z3="1.22139677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.02419407" y3="-0.77598426" z3="1.76145785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.88703836" y3="-0.09855174" z3="1.63478482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:5.5532,.3331,.676;6.1924,-.0064,-.161;5.8965,-.1844,1.5893;5.7355,1.4142,.8161;4.0777,.0591,.3989;3.4609,.4071,1.2443;3.9024,-1.0272,.2935;3.5748,.7657,-.8584;4.1506,.4218,-1.7392;3.7192,1.8551,-.7423;1.2833,1.2404,-.4196;-1.1963,1.558,-.1143;-1.1971,2.5882,-.5366;-1.1482,1.6835,.9859;-2.5205,.8725,-.4514;-2.4829,-.1428,-.022;-2.6102,.7628,-1.5527;-3.7465,1.6114,.0817;-3.7203,2.6625,-.2671;-3.6824,1.6511,1.1864;-5.09,.9947,-.3214;-5.1796,1.0099,-1.4254;-5.9106,1.6322,.0612;-5.2956,-.4351,.1789;-6.3071,-.8067,-.0686;-4.562,-1.1282,-.2657;-5.1685,-.4898,1.275;1.6794,2.1499,.3091;-.0211,.7457,-.5834;-.1783,.072,-1.4342;2.2331,.4841,-1.1331;-.0068,-3.9621,-1.0144;.728,-3.6853,-1.7928;-.834,-4.5033,-1.51;.4928,-4.6711,-.3274;-.5071,-2.7277,-.2683;-1.0231,-2.0492,-.9709;-1.2618,-3.0111,.4857;.6029,-1.9487,.4249;1.3676,-1.6065,-.292;1.1151,-2.6173,1.1526;.0822,-.7549,1.2214;-1.0242,-.776,1.7615;.887,-.0986,1.6348;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="5.55320474" y3="0.33309572" z3="0.67601949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="6.19244632" y3="-0.00643855" z3="-0.16104182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="5.89654827" y3="-0.18437304" z3="1.58933079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="5.73545521" y3="1.41424521" z3="0.81607064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="4.07770704" y3="0.05914527" z3="0.39893326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.46094766" y3="0.40708247" z3="1.24429529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="3.90236754" y3="-1.02719337" z3="0.29350349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="3.57480679" y3="0.76565547" z3="-0.85842306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="4.15064339" y3="0.42181586" z3="-1.73920485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="3.71915027" y3="1.85507992" z3="-0.74225978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.28332835" y3="1.24042593" z3="-0.41958277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.19633918" y3="1.55801438" z3="-0.11426771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.19707077" y3="2.58819609" z3="-0.53656389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.14824752" y3="1.68345892" z3="0.9858982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52054176" y3="0.87254173" z3="-0.45142231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.48292166" y3="-0.14278076" z3="-0.02202576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61020108" y3="0.76279048" z3="-1.55267662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.746514" y3="1.61140951" z3="0.08174431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.72032842" y3="2.66251499" z3="-0.26707789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.68237669" y3="1.65108224" z3="1.18640354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-5.09001684" y3="0.99465144" z3="-0.3213877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.1795731" y3="1.00986703" z3="-1.4254037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.9106498" y3="1.63216528" z3="0.06118664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.29564862" y3="-0.43512503" z3="0.17885409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-6.30706748" y3="-0.80666728" z3="-0.06858917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.56197517" y3="-1.12816548" z3="-0.26570226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.1685178" y3="-0.48978629" z3="1.27501028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="1.67935551" y3="2.14993289" z3="0.30906913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.02108471" y3="0.74569409" z3="-0.58341304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.17827545" y3="0.07203424" z3="-1.43415252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="2.23305763" y3="0.48410804" z3="-1.13313552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.00676568" y3="-3.96206933" z3="-1.01444183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72798412" y3="-3.68527661" z3="-1.79283894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.83399128" y3="-4.50330639" z3="-1.51002109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="0.49276109" y3="-4.67108763" z3="-0.32741602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.50713332" y3="-2.72773397" z3="-0.26826205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.02309957" y3="-2.04923713" z3="-0.97094011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.26178228" y3="-3.01108146" z3="0.48565174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.60286667" y3="-1.94871565" z3="0.42494575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.36758201" y3="-1.60652326" z3="-0.29202153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.11513392" y3="-2.61728994" z3="1.15263403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.08219832" y3="-0.75489112" z3="1.22139677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-1.02419407" y3="-0.77598426" z3="1.76145785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.88703836" y3="-0.09855174" z3="1.63478482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:5.5532,.3331,.676;6.1924,-.0064,-.161;5.8965,-.1844,1.5893;5.7355,1.4142,.8161;4.0777,.0591,.3989;3.4609,.4071,1.2443;3.9024,-1.0272,.2935;3.5748,.7657,-.8584;4.1506,.4218,-1.7392;3.7192,1.8551,-.7423;1.2833,1.2404,-.4196;-1.1963,1.558,-.1143;-1.1971,2.5882,-.5366;-1.1482,1.6835,.9859;-2.5205,.8725,-.4514;-2.4829,-.1428,-.022;-2.6102,.7628,-1.5527;-3.7465,1.6114,.0817;-3.7203,2.6625,-.2671;-3.6824,1.6511,1.1864;-5.09,.9947,-.3214;-5.1796,1.0099,-1.4254;-5.9106,1.6322,.0612;-5.2956,-.4351,.1789;-6.3071,-.8067,-.0686;-4.562,-1.1282,-.2657;-5.1685,-.4898,1.275;1.6794,2.1499,.3091;-.0211,.7457,-.5834;-.1783,.072,-1.4342;2.2331,.4841,-1.1331;-.0068,-3.9621,-1.0144;.728,-3.6853,-1.7928;-.834,-4.5033,-1.51;.4928,-4.6711,-.3274;-.5071,-2.7277,-.2683;-1.0231,-2.0492,-.9709;-1.2618,-3.0111,.4857;.6029,-1.9487,.4249;1.3676,-1.6065,-.292;1.1151,-2.6173,1.1526;.0822,-.7549,1.2214;-1.0242,-.776,1.7615;.887,-.0986,1.6348;</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">-774.604754841242</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393243883295</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.211510957947</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">0.411517323535</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415294061812</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.189460779430</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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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
               </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>
